SimSci-Esscor

PRO/II 9.0 Keyword Manual

December 6, 2010

All rights reserved. No part of this documentation shall be reproduced, stored in a retrieval system, or transmitted by any means, electronic, mechanical, photocopying, recording, or otherwise, without the prior written permission of Invensys Systems, Inc. No copyright or patent liability is assumed with respect to the use of the information contained herein. Although every precaution has been taken in the preparation of this documentation, the publisher and the author assume no responsibility for errors or omissions. Neither is any liability assumed for damages resulting from the use of the information contained herein.

The information in this documentation is subject to change without notice and does not represent a commitment on the part of Invensys Systems, Inc. The software described in this documentation is furnished under a license or nondisclosure agreement. This software may be used or copied only in accordance with the terms of these agreements.

2010 by Invensys Systems, Inc. All rights reserved. Invensys Systems, Inc. 26561 Rancho Parkway South Lake Forest, CA 92630 U.S.A. (949) 727-3200 http://www.simsci-esscor.com/ For comments or suggestions about the product documentation, send an e-mail message to ProductDocumentationComments@invensys.com.

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Table of Contents
1 INTRODUCTION ...................................................................................................... 1 Overview ...................................................................................................................... 1 Who Should Use This Manual? ................................................................................... 2 How Is This Manual Organized?................................................................................. 2 PRO/II Software Upgrades.......................................................................................... 4 Customer Support Centers .......................................................................................... 4 2 RUNNING PRO/II SOFTWARE .............................................................................. 7 3 INPUT CONVENTIONS ........................................................................................... 9 Basic Concepts ............................................................................................................ 9 Data Categories ........................................................................................................ 13 Rules and Conventions .............................................................................................. 14 Input Statements ........................................................................................................ 14 Delimiters .................................................................................................................. 15 Dimensional Units ..................................................................................................... 16 Stream and Unit Operation Identifiers and Names ................................................... 17 Read Statement (Optional) ........................................................................................ 17 Annotating Objects with Notes .................................................................................. 18 Examples ................................................................................................................... 19 4 DIMENSIONAL UNITS .......................................................................................... 21 5 GENERAL DATA .................................................................................................... 31 Keyword Summary .................................................................................................... 31 General Information .................................................................................................. 33 Input Description ....................................................................................................... 33 Example ..................................................................................................................... 49 6 COMPONENT DATA KEYWORD SUMMARY ................................................................ 51 Keyword Summary .................................................................................................... 51 General Information .................................................................................................. 55 Input Description ....................................................................................................... 59 7 REGRESS ................................................................................................................. 61 Keyword Summary .................................................................................................... 61 Input Description ....................................................................................................... 62 8 THERMODYNAMIC KEYWORD SUMMARY ................................................................. 71 Keyword Summary .................................................................................................... 71

Table of Contents I

Property Statements (optional) .................................................................................. 73 Examples ................................................................................................................... 80 9 STREAM DATA ....................................................................................................... 83 Keyword Summary .................................................................................................... 83 General Information .................................................................................................. 86 Input Description ....................................................................................................... 88 9.1 STREAMS WITH DEFINED COMPOSITION ............................................................... 89 Keyword Summary .................................................................................................... 89 Input Description ....................................................................................................... 90 Examples ................................................................................................................... 93 9.2 STREAMS WITH ASSAY DATA ................................................................................. 95 Keyword Summary .................................................................................................... 95 General Information .................................................................................................. 97 Input Description ....................................................................................................... 98 Examples ................................................................................................................. 111 9.3 REFERENCE STREAMS........................................................................................... 115 Keyword Summary .................................................................................................. 115 General Information ................................................................................................ 115 Input Description ..................................................................................................... 115 Examples ................................................................................................................. 118 9.4 STREAMS WITH SOLIDS ........................................................................................ 121 Keyword Summary .................................................................................................. 121 General Information ................................................................................................ 121 Input Description ..................................................................................................... 121 Examples ................................................................................................................. 123 9.5 STREAM DOCUMENTATION ................................................................................... 125 Keyword Summary .................................................................................................. 125 General Information ................................................................................................ 126 Examples ................................................................................................................. 151 10 UNIT OPERATIONS: OVERVIEW ............................................................................. 154 10.1 FLOWSHEET TOPOLOGY ..................................................................................... 156 10.2 UNIT OPERATION INPUT DATA ........................................................................... 158 Keyword Summary .................................................................................................. 158 Input Description ..................................................................................................... 159 10.3 FLOWSHEET PARAMETERS ................................................................................. 166 Keyword Summary .................................................................................................. 167 Keyword Description ............................................................................................... 172 Examples: ................................................................................................................ 189 10.4 SPECIFICATIONS, CONSTRAINTS, AND OBJECTIVES........................................... 190 Keyword Summary .................................................................................................. 190 General Information ................................................................................................ 191 Input Description ..................................................................................................... 192 SPECIFICATION Statements: Stream Standard Volume Rates .............................. 195 Keyword Interface ................................................................................................... 195 Examples ................................................................................................................. 197

Table of Contents II

10.5 DEFINE .............................................................................................................. 200 Keyword Summary .................................................................................................. 200 General Information ................................................................................................ 200 Input Description ..................................................................................................... 201 DEFINE Statements: Stream Standard Volume Rates ............................................ 203 Examples of Unit Operation DEFINEs .................................................................. 204 10.6 CHANGE AND VARY STATEMENTS ................................................................. 206 Keyword Summary .................................................................................................. 206 General Information ................................................................................................ 207 Input Description ..................................................................................................... 208 Examples ................................................................................................................. 210 10.7 PROCEDURE DATA .............................................................................................. 214 Keyword Summary .................................................................................................. 214 General Information ................................................................................................ 215 Input Description ..................................................................................................... 215 FORTRAN Statements ............................................................................................. 223 Examples ................................................................................................................. 227 10.8 REACTION DATA ................................................................................................. 231 Keyword Summary .................................................................................................. 231 General Information ................................................................................................ 232 Input Description ..................................................................................................... 233 Example ................................................................................................................... 241 11 GENERAL UNIT OPERATIONS ................................................................................ 243 Introduction ............................................................................................................. 243 11.1 FLASH DRUM ....................................................................................................... 245 Keyword Summary .................................................................................................. 245 General Information ................................................................................................ 247 Input Description ..................................................................................................... 247 Examples ................................................................................................................. 251 11. 2 PUMP ................................................................................................................... 255 Keyword Summary .................................................................................................. 255 General Information ................................................................................................ 255 Input Description ..................................................................................................... 256 Examples ................................................................................................................. 257 11.3 VALVE .................................................................................................................. 259 Keyword Summary .................................................................................................. 259 General Information ................................................................................................ 259 Input Description ..................................................................................................... 259 Examples ................................................................................................................. 260 11.4 MIXER .................................................................................................................. 261 Keyword Summary .................................................................................................. 261 General Information ................................................................................................ 261 Input Description ..................................................................................................... 262 Examples ................................................................................................................. 263 11.5 SPLITTER ............................................................................................................. 265 General Information ................................................................................................ 266

Table of Contents III

Input Description ..................................................................................................... 266 Examples ................................................................................................................. 268 11.6 COMPRESSOR ...................................................................................................... 269 Keyword Summary .................................................................................................. 269 General Information ................................................................................................ 270 Input Description ..................................................................................................... 271 Examples ................................................................................................................. 275 11.7 EXPANDER ........................................................................................................... 277 Keyword Summary .................................................................................................. 277 General Information ................................................................................................ 278 Input Description ..................................................................................................... 278 Examples ................................................................................................................. 280 11.8 PIPE UNIT ............................................................................................................ 281 General Information ................................................................................................ 282 Input Description ..................................................................................................... 283 Examples ................................................................................................................. 291 11.9 BLEND UNIT......................................................................................................... 295 General Information ................................................................................................ 295 Input Description ..................................................................................................... 295 Examples ................................................................................................................. 297 11.10 RESET UNIT ....................................................................................................... 299 Keyword Summary .................................................................................................. 299 General Information ................................................................................................ 299 Input Description ..................................................................................................... 300 Examples ................................................................................................................. 301 11.11 COMPONENT PROPERTY REPORTER ................................................................ 303 Keyword Summary .................................................................................................. 303 General Information ................................................................................................ 303 Input Description ..................................................................................................... 303 11.12 CAPE-OPEN ....................................................................................................... 305 Keyword Summary .................................................................................................. 305 General Information ................................................................................................ 305 Keyword Description ............................................................................................... 306 Examples ................................................................................................................. 306 11.13 MEMBRANE SEPARATOR ................................................................................... 309 Keyword Summary .................................................................................................. 309 General Information ................................................................................................ 309 Input Description ..................................................................................................... 310 11.14 POLYMER ELECTROLYTE FUEL CELL ............................................................. 313 Keyword Summary.................................................................................................. 313 General information ................................................................................................ 314 Terminology............................................................................................................. 315 12 DISTILLATION......................................................................................................... 317 Introduction ............................................................................................................. 317 12.1 COLUMN INPUT ................................................................................................... 321 Keyword Summary .................................................................................................. 321

Table of Contents IV

Conventions ............................................................................................................. 330 Input Description ..................................................................................................... 332 Column Parameters (required) ............................................................................... 333 Examples ................................................................................................................. 364 12.2 IO ALGORITHM .............................................................................................. 369 Keyword Summary .................................................................................................. 369 Thermodynamic Set Selection.................................................................................. 375 General Information ................................................................................................ 375 Input Description ..................................................................................................... 377 Examples ................................................................................................................. 385 12.3 SURE ALGORITHM ............................................................................................. 387 Keyword Summary .................................................................................................. 387 General Information ................................................................................................ 391 Input Description ..................................................................................................... 392 Examples ................................................................................................................. 394 Example ................................................................................................................... 395 12.4 CHEMDIST ALGORITHM .................................................................................. 397 Keyword Summary .................................................................................................. 397 General Information ................................................................................................ 402 Input Description ..................................................................................................... 402 Examples ................................................................................................................. 411 12.5 REACTIVE DISTILLATION ................................................................................ 413 Keyword Summary .................................................................................................. 413 Reaction Data Category .......................................................................................... 414 General Information ................................................................................................ 415 Input Description ..................................................................................................... 417 Examples ................................................................................................................. 426 12.6 ENHANCED IO ALGORITHM ............................................................................... 431 Keyword Summary .................................................................................................. 431 General Information ................................................................................................ 437 Input Description ..................................................................................................... 438 Examples ................................................................................................................. 444 12.7 COLUMN HYDRAULICS........................................................................................ 445 Keyword Summary .................................................................................................. 445 General Information ................................................................................................ 448 Input Description ..................................................................................................... 449 Examples ................................................................................................................. 457 General Information - Random Packing ................................................................. 458 Input Description ..................................................................................................... 460 Examples ................................................................................................................. 467 General Information - Structured Packing .............................................................. 469 Input Description Structured Packing .................................................................. 473 12.8 SHORTCUT DISTILLATION................................................................................... 481 Keyword Summary .................................................................................................. 481 General Information ................................................................................................ 482 Input Description ..................................................................................................... 483

Table of Contents V

Examples ................................................................................................................. 487 12.9 LIQUID-LIQUID EXTRACTION ............................................................................. 491 Keyword Summary .................................................................................................. 491 General Information ................................................................................................ 493 Input Description ..................................................................................................... 494 Examples ................................................................................................................. 504 12.10 RATEFRAC ALGORITHM .............................................................................. 505 General Information ................................................................................................ 511 Input Description ..................................................................................................... 519 Performance Specifications and Variables ............................................................. 530 13 - HEAT TRANSFER ..................................................................................................... 537 13.1 SIMPLE HEAT EXCHANGER ................................................................................ 539 Keyword Summary .................................................................................................. 539 General Information ................................................................................................ 541 Input Description ..................................................................................................... 541 Examples ................................................................................................................. 552 13.2 RIGOROUS HEAT EXCHANGER ........................................................................... 555 Keyword Summary .................................................................................................. 555 General Information ................................................................................................ 558 Input Description ..................................................................................................... 558 Examples ................................................................................................................. 579 13.3 LNG HEAT EXCHANGER .................................................................................... 583 Keyword Summary .................................................................................................. 583 General Information ................................................................................................ 584 Input Description ..................................................................................................... 585 Examples ................................................................................................................. 590 13.4 AIR COOLED HEAT EXCHANGER .................................................................... 593 Keyword Summary .................................................................................................. 593 General Information ................................................................................................ 593 Input Description ..................................................................................................... 593 Examples ................................................................................................................. 602 13.5 FURNACE ............................................................................................................. 605 Keyword Summary .................................................................................................. 605 Input Description ..................................................................................................... 606 Examples ................................................................................................................. 610 14 - REACTORS ............................................................................................................... 611 14.1 EQUILIBRIUM REACTOR ..................................................................................... 613 Keyword Summary .................................................................................................. 613 General Information ................................................................................................ 614 Input Description ..................................................................................................... 615 Examples ................................................................................................................. 621 14.2 CONVERSION REACTOR ...................................................................................... 625 Keyword Summary .................................................................................................. 625 General Information ................................................................................................ 626 Input Description ..................................................................................................... 627 14.3 GIBBS REACTOR ................................................................................................ 635

Table of Contents VI

Keyword Summary .................................................................................................. 635 General Information ................................................................................................ 636 Input Description ..................................................................................................... 637 Examples ................................................................................................................. 645 14.4 PLUG FLOW REACTOR ........................................................................................ 649 Keyword Summary .................................................................................................. 649 General Information ................................................................................................ 651 Input Description ..................................................................................................... 653 Examples ................................................................................................................. 664 14.5 CSTR ................................................................................................................... 667 Keyword Summary .................................................................................................. 667 General Information ................................................................................................ 669 Input Description ..................................................................................................... 669 Examples ................................................................................................................. 678 15 SOLIDS .................................................................................................................. 683 15.1 SOLIDS DRYER ................................................................................................ 685 Keyword Summary .................................................................................................. 685 Input Description ..................................................................................................... 686 Examples ................................................................................................................. 690 15.2 ROTARY DRUM FILTER........................................................................................ 691 Keyword Summary .................................................................................................. 691 General Information ................................................................................................ 692 Input Description ..................................................................................................... 692 Examples ................................................................................................................. 695 15.3 FILTERING CENTRIFUGE..................................................................................... 697 Keyword Summary .................................................................................................. 697 General Information ................................................................................................ 698 Input Description ..................................................................................................... 698 Examples ................................................................................................................. 701 15.4 COUNTER- CURRENT DECANTER ........................................................................ 703 Keyword Summary .................................................................................................. 703 General Information ............................................................................................... 704 Input Description ..................................................................................................... 705 Examples ................................................................................................................. 707 15.5 DISSOLVER........................................................................................................... 709 Keyword Summary .................................................................................................. 709 General Information ................................................................................................ 710 Input Description ..................................................................................................... 710 Examples ................................................................................................................. 713 15.6 CRYSTALLIZER .................................................................................................... 715 Keyword Summary .................................................................................................. 715 General Information ................................................................................................ 716 Input Description ..................................................................................................... 717 Examples ................................................................................................................. 721 15.7 MELTER / FREEZER ............................................................................................. 723 Keyword Summary .................................................................................................. 723

Table of Contents VII

General Information ................................................................................................ 724 Input Description ..................................................................................................... 724 Examples ................................................................................................................. 727 15.8 SOLIDS SEPARATOR............................................................................................. 729 Keyword Summary .................................................................................................. 729 General Information ................................................................................................ 729 Input Description ..................................................................................................... 729 15.9 CYCLONE ............................................................................................................. 731 Keyword Summary .................................................................................................. 731 General Information ................................................................................................ 731 Keyword Description ............................................................................................... 733 Example ................................................................................................................... 741 15.10 SOLIDS REMOVAL ............................................................................................. 742 Keyword Summary .................................................................................................. 742 General Information ................................................................................................ 743 Input Description ..................................................................................................... 743 16 UTILITY UNITS ....................................................................................................... 745 Overview .................................................................................................................. 745 16.1 CALCULATOR ...................................................................................................... 747 Keyword Summary .................................................................................................. 747 General Information ................................................................................................ 748 Input Description ..................................................................................................... 748 Fortran Statements .................................................................................................. 752 Examples ................................................................................................................. 761 16.2 STREAM CALCULATOR ....................................................................................... 765 Keyword Summary .................................................................................................. 765 General Information ................................................................................................ 767 Input Description ..................................................................................................... 768 Examples ................................................................................................................. 775 16.3 HEATING/COOLING CURVES .............................................................................. 777 Keyword Summary .................................................................................................. 777 General Information ................................................................................................ 779 Input Description ..................................................................................................... 779 Examples ................................................................................................................. 786 16.4 PHASE ENVELOPE................................................................................................ 787 Keyword Summary .................................................................................................. 787 General Information ................................................................................................ 787 Input Description ..................................................................................................... 788 Examples ................................................................................................................. 790 16.5 HYDRATE ANALYSIS............................................................................................ 791 Keyword Summary .................................................................................................. 791 General Information ................................................................................................ 791 Input Description ..................................................................................................... 791 Evaluation Conditions ............................................................................................. 791 Example ................................................................................................................... 793 16.6 BINARY VLE/ LLE DATA ................................................................................... 795

Table of Contents VIII

Keyword Summary .................................................................................................. 795 General Information ................................................................................................ 795 Input Description ..................................................................................................... 796 Examples ................................................................................................................. 797 16.7 HEXTRAN PROPERTY DATA GENERATOR....................................................... 799 Keyword Summary .................................................................................................. 799 General Information ................................................................................................ 800 Input Description ..................................................................................................... 800 Example ................................................................................................................... 804 16.8 COMPONENT LUMPING UNIT .............................................................................. 805 Keyword Summary .................................................................................................. 805 General Information ................................................................................................ 805 Input Description ..................................................................................................... 806 Examples ................................................................................................................. 807 16.9 CHECK SOLIDS................................................................................................ 809 Keyword Summary .................................................................................................. 809 General Information ................................................................................................ 809 Input Considerations ............................................................................................... 809 Calculation Considerations ..................................................................................... 810 Examples ................................................................................................................. 811 16.10 UPSTREAM UNIT OPERATION ........................................................................... 813 Keyword Summary .................................................................................................. 813 General Information ................................................................................................ 814 Input Description ..................................................................................................... 815 Mode-Specific Input................................................................................................. 819 Examples ................................................................................................................. 821 17 CONTROLLERS & EXECUTION CONTROL ............................................................. 826 Overview .................................................................................................................. 827 17.1 FEEDBACK CONTROLLER ................................................................................... 829 Keyword Summary .................................................................................................. 829 General Information ................................................................................................ 830 Input Description ..................................................................................................... 830 Examples ................................................................................................................. 833 17.2 MULTI-VARIABLE CONTROLLER ....................................................................... 835 Keyword Summary .................................................................................................. 835 General Information ................................................................................................ 836 Input Description ..................................................................................................... 836 Examples ................................................................................................................. 839 17.3 FLOWSHEET OPTIMIZER ..................................................................................... 841 General Information ................................................................................................ 843 Input Description ..................................................................................................... 844 Examples ................................................................................................................. 852 17.4 RECYCLE ............................................................................................................. 859 Keyword Summary .................................................................................................. 859 General Information ................................................................................................ 859 Input Description ..................................................................................................... 863

Table of Contents IX

Examples ................................................................................................................. 865 18.1 RESTART ........................................................................................................... 867 Keyword Summary .................................................................................................. 867 General Information ................................................................................................ 869 Input Description ..................................................................................................... 869 Examples ................................................................................................................. 873 18.2 CASE STUDY ..................................................................................................... 877 Keyword Summary .................................................................................................. 877 General Information ................................................................................................ 879 Input Description ..................................................................................................... 880 Guidelines................................................................................................................ 888 Example ................................................................................................................... 894 18.3 INTERACTIVE EXECUTION ................................................................................... 897 VIEW and CHANGE Flowsheet Data ..................................................................... 900 CHANGE Stream Considerations ........................................................................... 905 CHANGE Column Considerations .......................................................................... 905 19 BATCH PROCESSING ........................................................................................ 907 19.1 DEPRESSURING UNIT .................................................................................... 909 Keyword Summary .................................................................................................. 909 General Information ................................................................................................ 911 Input Description ..................................................................................................... 912 Examples ................................................................................................................. 925 19.2 BATCH DISTILLATION ................................................................................. 927 General Information ................................................................................................ 934 Input Conventions.................................................................................................... 936 Input Description ..................................................................................................... 938 Operation Policy ..................................................................................................... 954 SPECIFICATION and VARIABLE Statements ........................................................ 964 19. 3 BATCHFRAC ALGORITHM ....................................................................... 967 Keyword Summary .................................................................................................. 967 Operation Policy Specifications (required) ............................................................. 972 General Information ................................................................................................ 979 Input Description ..................................................................................................... 980 20 PIPEPHASE UNIT OPERATION (PPUOP) .................................................... 1007 Keyword Summary ................................................................................................ 1007 General Information .............................................................................................. 1007 Input Description ................................................................................................... 1007 Example:................................................................................................................ 1010 21 TAGGED DATA ...................................................................................................... 1011 General Information .............................................................................................. 1011 21.1 TAG / RAW DATA FILES ............................................................................... 1013 Process Tag/Raw Data .......................................................................................... 1013 Entering the Date .................................................................................................. 1013 Example ................................................................................................................. 1013 Entering the Tags .................................................................................................. 1013 Comments .............................................................................................................. 1013

Table of Contents X

Keyword Summary ................................................................................................ 1014 21.2 TAG DATA INPUT REQUIREMENTS ................................................................... 1015 Keyword Summary ................................................................................................ 1015 General Information .............................................................................................. 1016 Input Description ................................................................................................... 1017 Examples ............................................................................................................... 1023

Table of Contents XI

1 Introduction
Overview
PRO/II software is a comprehensive computer simulation system targeted for process engineers in the chemical, petroleum, natural gas, solids processing, and polymer industries. It combines the data resources of a large chemical component library and extensive thermodynamic property prediction methods, with the most advanced and flexible unit operations techniques. It provides the process engineer with the computational facilities to perform all mass and energy balance calculations needed to model most steady-state processes. PRO/II software supports two basic user interfaces. Keywords and a Graphical User Interface (GUI for short). This manual presents an extensive description of the keyword data input requirements for Version 9.0 of the PRO/IIP simulation program. Keyword data allow direct entry of instructions in a language understood by both the user and the program. It is suitable for both batch and interactive execution. PROVISION software is the interactive Windows compliant Garphical User Interface for PRO/II software. It is described in the PRO/II User Guide.

Where Can I Find Additional Help?

If You Want To . . . Learn how to install PRO/II software on your computer Quickly learn the basics of PRO/II software Quickly learn how to simulate a simple flowsheet using PRO/II software Obtain detailed information on the capabilities and use of PRO/II software Obtain basic information on the calculation methods used in PRO/II software Read more detailed information on the calculation methods used in PRO/II software See simulation examples for chemical, solid processing, petrochemical, batch, and electrolyte applications See . . . The PRO/II PC/LAN Installation Guide The PRO/II Quick Reference Card The PRO/II Tutorial Guide The PRO/II Users Guide

The Online help

The PRO/II Reference Manual

The PRO/II Application Briefs Manual

Chapter 1

INTRODUCTION--1 1

Who Should Use This Manual?

Anyone executing PRO/II software using keyword data entry should use this manual. The MS Windows graphical user interface version of PRO/II software generates a keyword file as part of the output of a simulation. This keyword file is an ASCII representation of the simulation and can be archived or transferred from one user to another or from one operating system or platform to another. Users of PRO/IIs graphical user interface will find this manual useful as a reference in interpreting the keyword representation of the simulation. New users should find this book easy to master. The introductory and general information chapters and examples are especially helpful. Experienced users will appreciate the comprehensive coverage and expert advice. Those who wish to explore the full capabilities of the program will find a vast array of features to investigate. Proficient users usually use the manual as a desktop reference. For users of an earlier version of PRO/II software (or its predecessor, PROCESS), this manual will help make a smooth transition to the current version. Users should note that there are no radical changes to the keyword interface.

How Is This Manual Organized?

Overall, the organization of the manual reflects the steps typical in the creation of a keyword input file. Tabs partition the manual into subjects that correspond to major chapters of an input file. Smaller chapters subdivide the major subjects into manageable, readily available parts. Each chapter focuses on the input requirements of a particular feature. Early chapters deal with data required by all input files, including General, Component, Thermodynamic, Stream, and general Unit Operations Data. An effective user must be familiar with the minimum requirements in these chapters. Later chapters deal with individual types of unit operations. The user may skip chapters describing unit operations that are not of current interest. Chapters near the end of the manual describe advanced features such as optimizers, controllers, recycle control, restart, and case studies. The following is an example of a typical problem. It illustrates the correspondence between the organization of the manual and the structure of an input file.
Sample Keyword TITLE PROJECT=KW MANUAL, PROB=DEMO1 DESCRIPTION FLASH F2 TEMP= 10 DEGREES DIMENSIONS ENGLISH Keyword Manual Chapter 5

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Sample Keyword COMPONENT DATA LIBID 1, N2/ 2, CO2 / 3, C1 / 4, C2 / & 5, C3/ 6, IC4/ 7, NC4/ 8, NC5/ 9, NC6 PETRO 10, BP135, 120, 0.757, 135 / & 11, BP260, 200, 0.836, 260 THERMODYNAMIC DATA METHOD SYSTEM= SRK, SET=SET01

Keyword Manual Chapter 6 and Chapters 1.2 - 1.4 of the SIMSCI Component and Thermodynamic Data Input Manuals Chapter 8, and Chapters 1 -.9 of the Thermodynamic Data Keyword Manual Chapters 9, 9.1

STREAM DATA PROP STREAM= 1, TEMP= 200, & PRESSURE= 2000, & COMP= 180 / 190.9 / 1443 / 902.1 / 721.9 / & 76.57 / 279.4 / 94.77 / 162.4 / 153.3 /1191 PROP STREAM= FD-1, TEMP= 40, & PRESSURE= 2000, & COMP(M)= 4, 4000 / 5, 8000 / 6, 4000 NAME 1, MAIN FEED / FD-1, SEC-FEED UNIT OPERATIONS HX UID= HX1, NAME= AFTERCOOL-1 HOT FEED= 1, 7, V= 4, METHOD= SET01 COLD FEED= FD-1, V= PR-2, METHOD= SET01 OPER HTEMP= 90 CONFIG AREA= 5000, FT= 0.95 FLASH UID= F2, NAME= STAGE 1 SEP FEED 4 PROD V= 6, L= 5 ISO TEMP= 10, PRESSURE = 1000 SPLITTER UID= SP1, NAME= UNIT-SP1 FEED 5 PROD M= 7, M= 8 SPEC STREAM= 7, RATE(M), RATIO, & REFFEED, RATE(M), VALUE= 0.1

Chapter 10.2 Chapter 13.1

Chapter 11.1

Chapter 11.5

Each chapter provides complete information about a specific program feature. First is a summary of all available keywords. Next is some general information, followed by a detailed discussion of the input requirements. Usually, each chapter ends with a few illustrative examples. After becoming familiar with a PRO/II feature, the user normally needs to refer only to the Keyword Summary, and less frequently to the in-depth information that follows. The Keyword Summary presents the form of all keyword statements described in a chapter. It serves as a quick overview of input requirements without having to

Chapter 1

INTRODUCTION--3 3

refer to the detailed material that follows. A quick inspection reveals all valid combinations of statements, keywords, and data entries. It shows all available options and indicates which data is required, optional or conditional. General Information is the second part of each chapter. This is the introductory material that imparts a general understanding of the purpose and capabilities of the feature. Input Description is a detailed explanation of all statements shown in the Keyword Summary. It discusses every available keyword and data entry. It is an in-depth presentation of the dos and donts of using the feature and clearly describes the purpose and use of every entry on each statement. Examples, the last part of each chapter includes instructive demonstrations of typical applications. Normally, each example begins with a statement of problem conditions. Next comes a sample of the actual keyword input that satisfies the stated conditions. Comparing the sample input to the problem statement is often a quick way to become familiar with a new feature.

PRO/II Software Upgrades

PRO/II software is constantly evolving through continuous development work that enhances existing capabilities and adds new ones. While great effort is made to maintain compatibility with earlier versions, complete agreement is not always possible. These considerations make it important to use the version of the manual that applies to the version of the program in use. Input manual updates are available with each release. This manual is based on Version 9.0, released in 2010. The best source of information about programs, manuals, and other SimSci products is a SimSci representative.

Customer Support Centers

Invensys SimSci personnel, agents, and representatives provide technical support for the PRO/II simulation program around the world. Please contact any SimSci service center, agent, or representative for information, and consultation about PRO/II software or any other SimSci products. USA and Canada Invensys Process Systems (SimSciEsscor) 10900 Equity Drive Houston, TX 77041 Tel: +1 800 SIMSCI 1 + 1 713 329 1700 support.simsci@invensys.com USA East Coast Invensys Process Systems (SimSci-Esscor) Gateway Corporate Center, Suite 304, 223, Wilmington-West Chester Pike, Chaddsford, PA 19317 Tel: +1 800 SIMSCI 1 +1 484 840 9407 support.simsci@invensys.com

Chapter 1

INTRODUCTION--4 4

USA West Coast Invensys Systems, Inc. (SimSci-Esscor) 26561 Rancho Parkway South Suite 100 Lake Forest, CA 92630 Tel: +1 800 SIMSCI 1 support.simsci@invensys.com Brazil Invensys Systems Brasil Ltda. Av. Chibaras, 75-Moema Sao Paulo, SP O4076-000 Tel:+ 55 11 2844 0201 suporte.simsciesscorbrasil@ invensys.com Mexico Invensys Systems Mexico S.A Ejercito Nacional 1005, Col. Irrigacion Deleg. Miguel Hidalgo, Mexico city 11500 Tel: +52 55 52 63 01 76 mexico.simsci@invensys.com Germany, Austria, Switzerland Invensys Systems GmbH Willy-Brandt-Platz 6, Mannheim 68161, Germany Tel: +49 (0) 621 15037 21 simsci.eura@simsci.com

Argentina, Chile, Peru, Bolivia, Paraguay, Uruguay Invensys Systems Argentina, Inc. Nuez 4334 Buenos Aires (Argentina) C1430AND Tel: +54 11 6345 2100 supportar@simsci.com Colombia Invensys Systems LA Colombia Calle 100 # 36-39 Int. 4-203, Bucaramanga, SDER Tel: +57 315 384 5955 support.co@simsci.com Venezuela Invensys Systems Venezuela Torre Delta, Piso 12, Av. Francisco de Miranda. Altamira, Caracas 1060 Tel + 58 212 267 5868, Ext. 282 simscilat@invensys.com Italy, Greece Invensys Systems Italia S.p.A. Via Carducci, 125 Sesto San Giovanni (Milano) 20099, Italia Tel: +39 02 262 9293 simsci.eura@simsci.com

United Kingdom Invensys Process Systems (UK) Ltd. Invensys Systems (UK) Limited The Genesis Centre, Birchwood Science Park, Birchwood, Warrington United Kingdom WA3 7BH Tel: + 44 (0) 1925 811469 simsci.eura@simsci.com

Middle East Invensys ME Dubai P.O. Box 61495 Jebel Ali Free Zone, Dubai, United Arab Emirates Tel: +971 4 881 1440 simsci.eura@simsci.com

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INTRODUCTION--5 5

India Tel: +91 243 3762 simsci.apac@simsci.com

Asia-Pacific Invensys Software Systems (S) Pte Ltd 15, Changi Business Park Central 1 Singapore 486057 Tel: +65 6829 8657 simsci.apac@simsci.com China Invensys Process Systems (China) Co., Ltd Invensys Process Systems (China),No. 211, Huancheng Road East, Fengpu Industrial Park, Shanghai 201400 Tel: + 86 21 3718 0000, Ext. 5912 yunfeng.qin@invensys.com

Australia and New Zealand Invensys Performance Solutions Level 2-4, 810 Elizabeth Street Sydney 2017, Australia Tel: +61 2 8396 3626 support.an@simsci.com

Japan Invensys Systems Japan nd 2 Fl. HarborOne Building, 2-5-5 Higashi Shinagawa, Shinagawa-ku Tokyo 140-0002, Japan Tel: +81 3 5793 4856 support@simsci.jp

Korea Invensys Systems Korea 6F, Dongsung B/D, 17-8, Yeouido-dong, Seoul, 150-874 Tel: + 82-32-540-0665 support.kr @invensys.com Home Page: http://www.simsci.com

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2 Running PRO/II Software

General Information
PRO/II software operates on a broad range of computer platforms. The PRO/II keyword file is the common input language that allows transferring input data to any computer. Within the tolerances afforded by the compilers used on each computer, the same input file will always produce the same results, regardless of where the calculations are executed. PRO/II software usage may be divided into two broad classes of users: 1. PRO/II Graphical User Interface (GUI) users 2. Keyword users.

GUI Users
Refer to the PRO/II 9.0 Installation Guide for usage and system requirements.

Keyword Users (PC and Workstation)

Please refer to the installation guide, which accompanies your particular version.

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RUNNING PRO/II 8

3 Input Conventions
Basic Concepts
This section defines a few basic terms required to discuss keyword input. The following sections present the syntactical rules of the input language.

Data Entries
Data entries (or simply entries) are the basic constructs used to enter input data. An entry may consist of a keyword, numeric data, or a combination of both. Most entries begin with a keyword. Entries enclosed in braces are always optional. Entries having a default value or default setting are optional, even when no braces are present.

Numeric Data
Numeric data are integer or floating-point (real) numbers. A floating-point value may include a decimal fraction, while an integer cannot. In this manual, an argument or entry represented by the word value may be a floating-point number of any value (subject to any imposed constraints). Other markers, such as i, j, cno, idno, etc., indicate integer values. An integer entered for a floating-point value is converted to its floatingpoint form; but a floating-point value entered in place of an integer causes an error. When you do not supply any value, the specific numeric value shown is the default value used. Any entry having a default is optional, even when not otherwise shown (such as by enclosing the entry in braces). Decimal points are not required for whole numbers, and scientific (E) notation may be used for any floating-point number. For example: PROP STREAM= 1, TEMP=100, PRESSURE= 14.7E0, COMP=1, 1E2

Keywords
A keyword is a mnemonic word that identifies a category, a statement, or a datum in the input. Most keywords may be abbreviated to the first four characters and only these four characters need to be spelled correctly. There are a few exceptions to this rule, but they are well documented in this manual. For example, the following two statements are equivalent and valid, despite the misspelling of METRIC. DIMENSION METRIC DIME METRISCH (valid) (valid)

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INPUT CONVENTIONS 9

Keywords less than four characters are interpreted as complete when the full key word is read. OPERATION PRESSURE(PASCAL)= 1.0 Is read as: OPERATION PRESSURE(PA)= 1.0 since PA is a valid keyword for Pascal. A keyword that stands alone is a complete entry that acts as a switch. The mere presence of the keyword turns on the option it represents. If underlined, the keyword is the default choice and is optional. Some keywords require one or more arguments. An equal sign (=) and a representation of the argument immediately follow all keywords that require arguments. Sometimes keywords act as arguments to other key words. Normally in this case, one keyword selected from a set of choices serves as the argument. If a default exists, it usually appears underlined as the first keyword in the set. Underlined keywords, shown as arguments, indicate default settings and consequently are always optional. For example:

Documented Form PRINT RATE= M or WT or LV, {TBP}

Sample Input PRINT RATE= WT

The only choices for the argument of RATE are the keywords M, WT, or LV. The entire RATE= M or WT or LV entry is optional, since RATE=M is used by default when the entire entry is missing. Since a default is present, no braces appear to show that the entry is optional. The TBP entry is optional (because of the braces). Omitting this entry turns off the TBP option, since TBP is not underlined and not a default selection.

Qualifiers
A qualifier modifies or enhances a keyword. It always follows immediately after the keyword and precedes an equal sign. It is always optional and always appears enclosed in parentheses. Qualifiers may be keywords, perhaps representing dimensional units, or integers, depending upon the usage. Some qualifiers may include several items, but rarely allow a floating-point value. As an example:

Documented Form OPERATION DP(upres)= 0.0

Sample Input OPER DP(PSI)= 5.0

In this example, the word upres in parentheses following keyword DP shows the availability of an optional dimensional units qualifier. Since DP represents pressure drop

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INPUT CONVENTIONS 10

(or pressure difference), upres is used to represent any keyword from the pressure class (actually the pressure difference class) of dimensional units (see Table 4.2). When the user omits the DP entry (or the entire statement) from the input file, the default value for pressure drop is zero. This is shown in the documented form of the keywords. The above sample input specifies a pressure drop of five pounds per square inch instead of the default value of zero (shown in the documented form). Each qualifier of this type is described in the Input Description section that defines the particular keyword. Some of the more commonly used qualifiers are: unit This should be replaced by a keyword representing a dimensional unit from an appropriate dimensional unit class. Alternate entries take the form uxxxx where xxxx are characters that represent the dimenisonal class. For example, utemp indicates a temperature unit while upres represents a pressure unit. This qualifier represents a pseudo-class of dimensional unit that includes keywords M (molar), WT (weight), LV (liquid volume), and GV (gas or vapor volume). Normally, the default basis is M (molar). Component numbers are assigned in the Component Data section of input. An integer value assigned to identify an item such as a cell in an LNG heat exchanger, or a heater/cooler in a distillation column.

basis

i, j Idno

Arguments
An argument supplies additional data required by certain keywords. In these cases, the argument always follows the equal sign after the keyword. Specific numeric values shown as arguments represent default values. When no default value exists, value, i, text, option, or another indefinite marker shows the type of argument required. For example: DOCUMENTED FORM TITLE {PROJECT= text} SAMPLE OF ACTUAL INPUT TITLE PROJ= Sample One

TITLE is a required stand-alone keyword that identifies the statement and does not require an argument. The PROJECT= text entry is optional, as shown by the braces. Keyword PROJECT could be truncated to PROJ, the first four characters. The equal sign separates keyword PROJECT from its argument, while text shows that any text may serve as the argument. When the entries on a data line must follow a fixed order, keywords are not needed (and therefore not used). For example: DOCUMENTED FORM LIBID i, name {/ j,name/...} SEQUENCE uid, {uid, ...} SAMPLE OF ACTUAL INPUT LIBID 1,CO2/ 2,H2S/3,C1 SEQU F1, F2, E1, T101

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INPUT CONVENTIONS 11

Defaults
Defaults are assumed values or settings for essential data that otherwise are missing from an input file. They usually are reasonable assumptions for typical applications and are available for many data entries. Depending on the type of data, a default may be a specific numeric value, either integer or fractional, or a keyword indicating a default option. Any entry having a default is always optional. When a default is acceptable, no input is required for that entry. In this manual, the following conventions indicate defaults: 1. 2. 3. 4. An underlined stand-alone keyword, A single argument to a keyword, An underlined keyword argument, in a list, or The presence of a specific numeric value.

For example: DIMENSION ENGLISH or METRIC or SI ...

Each keyword in this example stands alone, and does not have an argument or a qualifier. As the first keyword shown, DIMENSION is required to identify the statement. ENGLISH is the default system of dimensional units, as indicated by the underline. OPERATION XOPTION=CONTINUE

Entry XOPTION is optional, since it includes a default argument CONTINUE. This setting indicates that calculations continue even after errors occur. OPERATION TMIN (K) =0.0

The minimum allowable temperature is 0.0 K by default. HX {ZONES= 5}

The keyword ZONES is optional and defaults to off, as indicated by the brackets. Entering ZONES without an argument value defaults to five zones used for zone analysis.

Dependency and Mutual Exclusion

Text in italics is not part of the input language, and appears only to show dependency or mutual exclusion among entries. This applies most often to the words or and and. Entries separated by or are mutually exclusive. Entries separated by and must all appear if any are used. When neither or nor and separates entries, no dependency or exclusion exists. A group of entries may exclude (or require) other entire groups of entries. Entries in each group appear together, and are single spaced when they occupy more than one line. Blank lines separate each group from other groups. The presence of or or and on the blank line indicates exclusion or dependency between the groups.

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INPUT CONVENTIONS 12

Data Categories
Input data are divided into the categories listed in Table 3.1. Each category of data and each unit operation are discussed in a separate section of this manual. Each section contains a list of the available keywords and a discussion of their use. Refer to Section 18.1, Restart, for alternate input requirements when restarting a problem using keyword input.

TABLE 3.1 CATEGORIES OF INPUT DATA Data Category General Data Component Data Thermodynamic Data Stream Data Reaction Data Procedure Data Unit Operations Data Recycle Data Case Study Category Heading Statement TITLE COMPONENT DATA THERMODYNAMIC DATA STREAM DATA RXDATA PROCEDURE DATA UNIT OPERATIONS DATA RECYCLE DATA CASESTUDY required required required required optional optional required optional optional Status

The categories must appear in the order shown in Table 3.1. Statements within each category may appear in any order, subject to the following restrictions: 1. The first statement of each data category must be the category heading statement. Refer to Table 3.1. 2. For thermodynamic data, all statements used to describe each thermodynamic set must be grouped together. 3. For stream data, all assay data for a stream must be grouped together (after the PROPERTY statement for the stream). 4. For unit operations data, the first statement of each module must be the module heading statement. All other statements that define the module must be grouped together immediately following the heading statement. 5. An optional statement consisting only of the word END terminates the input file. Any data after the END statement are ignored.

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INPUT CONVENTIONS 13

Rules and Conventions

This section discusses the rules and conventions of the keyword input language. Below is a sample of a keyword input file that illustrates the order of keyword data entry: TITLE PROJ=COMPRESSOR, PROBLEM=TEST RUN, & USER=SIMSCI,DATE=9-18-97 DIMENSION METRIC COMP DATA LIBID 1, WATER / 2, METHANE / 3, ETHANE / 4, PROPANE THERMODYNAMIC METHOD SYSTEM=SRK STREAM DATA PROP STREAM=1, PHASE=V, PRESSURE(PSIA)=400, & COMPOSITION(M)=82 / 1043/813 / 412 UNIT OPERATION DATA HX UID=1, NAME=FEED COOLER HOT FEED=1, V=2, L=3, DP=10 OPERATION HTEMP(F)=40 $ COMPRESSOR UID=2, NAME=1ST STAGE FEED 2 PROD V= 4 OPER POUT=1200, EFF=79 END

Input Statements
Entries are grouped together to form statements. Within each category, there are one or more statements. Each statement includes one or more lines of data; each line may consist of one or more data entries. The term line refers to an 80-column line of data. If an input statement requires more than 80 characters, continuation lines must be used. The first keyword shown on each statement is required to identify the type of statement, and must always be followed by a space. Other keywords and entries may occur in any order; those shown enclosed in braces (i.e., { }) are always optional. For example, the following two lines are equivalent: PROPERTY STREAM=1, TEMP=100, PRESSURE=100, COMP=1,100 PROP COMP=1,100, PRESSURE=100, TEMP=100, STREAM=1 The exceptions to this rule are the SPECIFICATION, CONSTRAINT, and OBJECTIVE statements, which are order dependent. Blanks may be inserted before or after any keyword or data entry, but not inside the keyword or entry. For example:

Chapter 3

INPUT CONVENTIONS 14

DIME PRESSURE=KG/CM2, TEMP=F DIME PRESSURE= KG/CM2, TEMP= F DIME PRESSURE=KG/ CM2, TEMP=F

(valid) (valid) (invalid)

One exception to this rule is that alphanumeric entries used for names and descriptions may have embedded blanks. These include all entries on the TITLE statement, the DESCRIPTION statement, and all NAME entries. For example: TITLE PROJECT=INPUT MANUAL, DATE=TODAYS DATE 2009 DESC INPUT CONVENTIONS EXAMPLE STREAM DATA NAME 1, FEED STREAM / 2, TOP PRODUCT Any entry that exceeds the maximum length allowed by the program is truncated. For example, the DATE is limited to 12 characters (including blanks); therefore, the entry in the previous example would be truncated to TODAYS DATE . For multiple data entries in a predefined order, embedded commas must be used as placeholders for omitted intermediate entries. For example: PETROLEUM 1, TBP285, 103.4, 49.2, 295.0 / & 2 ,,, 48.4, 300.0 / ... In this case, the name and molecular weight are missing for component 2. The embedded commas must be present to maintain the proper sequential order of information. In a few places where an unambiguous interpretation is possible, there are exceptions to this rule noted at appropriate places in this manual.

Delimiters
Seven special characters act as delimiters for keyword input. These delimiters are a required part of the input syntax and must be used only for the purposes described below.

The equal sign associates an argument with a keyword. In the Procedure Data Category and CALCULATOR module, the equal sign separates the left and right-hand sides of assignment statements. The comma separates entries from each other. Often a blank space may serve the same purpose, but the use of commas helps avoid ambiguity. The slash (or virgule) separates groups of data in the same entry. Use commas to separate individual items in a group. An ampersand entered at the end of a line indicates continuation of a statement on the following line. Any data appearing on the same line to the right of the ampersand are ignored.

, / &

When continuing a statement onto a subsequent line, place the ampersand after a complete entry or group, never between a keyword and its argument, or in the middle of a keyword. The continuation line must begin with a new keyword or data entry, and

Chapter 3

INPUT CONVENTIONS 15

must not begin with a delimiter, part of a keyword, or part of a numeric value. For example:

VALID PROP & STREAM=1, TEMP=100, & PRESSURE=14.7,COMP=1, 100 / & 3, 25 / 66.3 / 33.1

INVALID PROP ST& REAM=1, TEMP & =10& 0,PRESSURE=14.7, COMP=1, 10 & 0 / 3, 25 / 66 & .3 / 33.1

Within the body of the PROCEDURE section of a CALCULATOR module, an asterisk indicates multiplication, while two asterisks together (i.e., ** ) indicate exponentiation. Anywhere else in the input file, an asterisk may appear in place of an ampersand to show continuation. A dollar sign marks the beginning of a comment, and anything to the right of the $ is ignored. Therefore, any continuation mark (& or *) appearing on the same line to the right of the $ is ignored. When the dollar sign appears as the first character of a line, the entire line is treated as a comment. Parentheses enclose qualifiers of keywords. They are required whenever a qualifier is entered.

( )

In the absence of a delimiter, the input processor interprets blank spaces between a keyword and its arguments (or between two entries) as an = or ,. The use of delimiters is recommended for clarity, especially when entering descriptive text containing embedded blanks.

Dimensional Units
Any keyword that has units of measurement allows an optional qualifier that defines the dimensional units used for data entry. The qualifier appears in parentheses after the keyword. For example: PROP STREAM=1, TEMP(C)=100, PRESSURE(PSIA)=14.7, & COMP(M)=100 In the General Data Category, the user defines a default set of dimensional units that are used globally when the units are not supplied as a part of an entry. These global units often are referred to as problem units, input units, or problem input units. Dimensional units declared as keyword qualifiers act as local overrides to the global set. Complete tables of all keywords for all classes of dimensional units are shown in Section 4, Dimensional Units.

Chapter 3

INPUT CONVENTIONS 16

All heater-cooler duties are entered in millions of energy units per time. All enthalpy data is entered either in energy units per weight unit or in thousands of energy units per mole.

Stream and Unit Operation Identifiers and Names

Each stream must have an identification label assigned to it. This stream identifier (or sid) uniquely identifies the stream and may contain up to twelve alphanumeric characters. Each character may be alphabetic (A to Z), numeric (0 to 9), or one of the special characters + (plus sign), - (minus sign), or _ (underline). PRO/II software does not distinguish between upper and lower case letters. All other characters, including embedded blanks and the delimiters defined above, are invalid. Each unit operation module should have a unique unit identifier (uid) assigned using the same conventions as for stream labels above. Strictly speaking, the uid is optional for keyword input; but it is required by the Graphical User Interface, so this manual always lists it as required. Each stream and unit operation optionally may have a descriptive name containing up to twelve alphanumeric characters. These names often help clarify program output. Unlike a stream sid or a unit operation uid, names may include embedded blanks and do not have to be unique.

Read Statement (Optional)

The READ statement allows the user to read sections of data into a keyword input file from remote data files. The sections of data appear in the remote files exactly as they would appear in the keyword file. These files are then inserted into the keyword input file at the READ statement locations. For example, consider the following files: File name= R1.DAT TITLE READ SOUR.DAT STREAM DATA PROP STREAM=1,TEMP=100,PRESSURE=100,& COMP=50/25/25/25 UNIT OPERATION ... File name=SOUR.DAT COMPONENT DATA LIBID 1,H2S/2,CO2/3,H2O/4,C1 THERMO METHOD SYSTEM=SOUR

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INPUT CONVENTIONS 17

The resulting file as interpreted by the PRO/II input processor would be: TITLE COMPONENT DATA LIBID 1,H2S/2,CO2/3,H2O/4,C1 THERMO METHOD SYSTEM=SOUR STREAM DATA PROP STREAM=1,TEMP=100,PRESSURE=100,& COMP=50/25/25/25 UNIT OPERATION ... The rules for file names are as follows: 1. 2. Any valid file name for the computer being used is accepted if the name is given in full. When an extension is not given for the file name, the extension defaults to the input file extension. For example, on VAX VMS, all input files have a .DAT extension. By default, remote files also have a .DAT extension. When the prefix is omitted for the file name, the input file name prefix is assumed.

3.

For example, if the input file name is C1.DAT, the following remote files are read: Input File READ SOUR READ .THR READ SOUR.THR READ C1.DAT Action Taken Reads remote file SOUR.DAT. Reads remote file C1.THR. Reads remote file SOUR.THR. Error. Input file cannot read itself.

Annotating Objects with Notes

PRO/II software supports object annotation for a variety of flowsheet objects. These include individual streams, unit operations, and thermodynamic METHOD sets. Additionally, a single Note is supported that applies to the entire component slate used in the problem. Notes for individual components are not supported. Notes may be viewed and edited interactively through the PRO/II graphical user interface. Except for input processing, Notes are not otherwise supported through keywords. Notes may be viewed and edited interactively through the PRO/II graphical user interface. Except for input processing, Notes are not otherwise supported through keywords.

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INPUT CONVENTIONS 18

Because of the descriptive nature of object annotation, many of the usual keyword rules and delimiters do not apply to Notes. This is necessary because of the length of the Note and the restrictions imposed by keyword syntax. Typically, entering Notes using PROVISION software is not subject to keyword syntax limitations. The following rules apply when entering the text of a Note in a keyword input data file: 1. 2. 3. The TEXT keyword is required on each NOTES statement (not on each continuation statement of a Note). No line may extend beyond column 80 (normal keyword restriction). The body of the Note begins with the first non-blank character following the TEXT keyword. An optional equals sign (=) immediately following the TEXT keyword is ignored. Except for ampersands and quotation marks used in the specific situations described below, there are no restrictions on the characters allowed in the text. The text of the Note may be continued on a succeeding line by inserting an ampersand (&) as the last non-blank character on the current line. Such ampersands are not included as part of the text of the Note. However, ampersands anywhere else in the text are considered part of the text. On each line, leading blanks are ignored. Trailing blanks (before a final ampersand) are retained as part of the text of the Note. Approximately the first 4096 characters are saved as the body of the Note. Additional characters are processed but discarded. When the first non-blank character is not a quotation mark (), any number of quotation marks may appear in the remainder of the Note body. When the first non-blank character is a quotation mark (), the Note text extends to the next quotation mark. Characters that follow the second quotation mark are not part of the Note. They are processed according to normal keyword conventions. When no second quotation mark is present, the Note text extends to the end of the statement.

4.

5. 6. 7. 8.

Examples
Examples of the Object Annotation feature follow. COMPONENT DATA NOTES TEXT = the component slate for this simulation contains & light hydrocarbons. Only one Note is supported for the entire component slate. LIBID 1, ETHANE/ 2, PROPANE/ 3,IBUTANE/ 4, BUTANE

THERMODYNAMIC DATA

Chapter 3

INPUT CONVENTIONS 19

METHOD SYSTEM = SRK NOTES TEXT = Additional method SRK is defined to be used with BVLE unit. One Note is allowed for each Thermo Method set.

PROP STREAM=S1, ... NOTE TEXT= This note documents & Stream S1., SID=S1 This saves the following text as the note for stream S1: This Note documents Stream S1. The quotation marks enclosing the body of the Note are not saved as part of the Note, but allow the SID=S1 entry to appear on the statement after the Note. One note is allowed for each stream PROPERTY statement.

FLASH UID=FL1 NOTE TEXT= Flash FL1 & Stream S1 & are used together. The keyword entry above stores the following text for this unit operation (including ampersands and quotation marks): Flash FL1 & Stream S1 are used together. One Note is allowed for each unit operation.

Chapter 3

INPUT CONVENTIONS 20

4 Dimensional Units
PRO/II software offers great flexibility in the dimensional units available for supplying data and printing results. Although the program uses a consistent set of units internally to perform most calculations, the user isnt required to use them, or even be aware of them. Since PRO/II software recognizes most of the more common units (and many of the less common as well) the user usually can use any available data directly, without having to convert it to dimensions recognized by the program. There are three mechanisms by which the program identifies dimensional units. 1. The DIMENSION statement in the General Data Category declares the default dimensions used for all input and output processing. Any data entered without a specific dimensional unit qualifier uses the units declared on the DIMENSION statement. This statement allows the user to declare a system of units, individual units, or a mixed set consisting of a system modified by individual unit declarations. If not used, the ENGLISH system (Table 4.1) serves as the default. Refer to Section 5, General Data, for further discussions. Example: Set the default dimensions to SI, but override the temperature units to C, and the time units to seconds. TITLE DIMENSION SI, TEMP=C, TIME=SEC 2. The OUTDIMENSION statement controls the dimensional units used for printing all results, and has no effect on the dimensional units used to input data. This statement can generate printout in place of or in addition to results printed using the units from the DIMENSION statement. If the OUTDIMENSION statement is omitted, all results appear in the units declared on the DIMENSION statement. See Section 5, General Data, for more information. Example: Generate an additional output report in ENGLISH units, but override the standard liquid volume units to barrels. TITLE DIMENSION... OUTDIMENSION ENGLISH, LIQV=BBL 3. Individual dimensional unit qualifiers are available on most entries that define dimensional quantities, and apply only to the input data supplied by each entry. When used, these qualifiers supersede the DIMENSION statement or any other relevant default unit. When omitted, the dimensions of the data are those declared on the DIMENSION statement. These qualifiers are discussed throughout the manual. Example: Set the temperature of stream FD at 100 C, the pressure at 50 psig, the rate at 9000 pounds per hour, and give the composition on a standard liquid volume basis: PROPERTY STREAM=FD, TEMP(C)=100, & PRESSURE(PSIG)=50, RATE(LB/HR)=9000, & COMP(LV)=100/50/35, NORMALIZE

Chapter 4

DIMENSIONAL UNITS 21

Providing the qualifier LB/HR on the RATE keyword automatically changes the basis from M (molar, default) to WT. Table 4.1 lists the default dimensions included in each available system of units (ENGLISH, METRIC, and SI).

Table 4.1 Systems of Default Dimensional Units Dimensional Class Temperature, dTemp Pressure, dPres,Pabs Weight Time Length Fine Length Velocity Energy Enthalpy Work Duty Heat Capacity, Cp, Specific heat Viscosity Kinematic Viscosity Surface Tension Liquid Volume Vapor Volume Specific Volume, Liquid or Vapor Vapor Density Inverse Length (1/len) Equivalent Volume F psia lb hr ft in ft/sec Btu Btu/lb hp 10P Btu/hr Btu/lb_F
6P

ENGLISH C

METRIC K
2P

SI kPa kg hr m mm m/sec kJ kJ/kg kW 10P P kJ/hr kJ/kg_K W/m_K Pa_sec centistoke N/m mP mP
3P 3P 6

kg/cmP kg hr m mm

m/sec kcal Kcal/kg kW 10P kcal/hr kcal/kg_C kcal/hr_m_C cp centistoke dyne/cm mP mP

3P 3P 6P

Thermal Conductivity Btu/hr_ft_F cp centistoke dyne/cm ftP ftP

3P 3P

ftP P/lb_mol lb/ftP ft ftP /ft

3P 3P

mP P/kg_mol kg/mP kg/mP m mP /m

3P 3P 3P

mP P/kg_mol kg/mP kg/mP m mP P/m

3 3P 3P

Liquid & Petro Density lb/ftP3P

Chapter 4

DIMENSIONAL UNITS 22

Table 4.1 Systems of Default Dimensional Units Dimensional Class Heating Value Entropy Heat Transfer Coef. Radiative HTC HX Configuration (UA) Fouling Coefficient Area Fine Area Rate, mole Rate, weight (mass) Rate, volume (liqvol) Rate, vapor volume Cake Resistance Dipole Moment Angle ENGLISH Btu/ft
3

METRIC kcal/m
3

SI kJ/m
3

Btu/lb_mol_F Btu/hr_ftP _F Btu/hr_F Btu/hr_F ft _hr_F/Btu ft

2 2 2 4 2P

Kcal/kg_mol-C kcal/hr_mP _C kcal/hr_CP kcal/hr_C m _hr_K/kJ mP

2 2 2 4P 2P

kJ/kg_mol_K kW/mP K kJ/hr_K kW/K m _K/kW mP

2 2 2 4 2_

in

mmP

mmP

lb_mole/hr lb/hr ft /hr ft /hr ft/lb Debye radian

3 3

kg_mole/hr kg/hr m /hr m /hr m/kg Debye radian

3 3

kg_mole/hr kg/hr m /hr m /hr m/kg Debye radian

3 3

The dimensional classes appearing as bold text in Table 4.1 are those that may be specified on input DIMENSION statement. The later classes are composite classes that are adjusted to agree with the input classes. For example, area is set to be length squared, and volume is set to be length cubed.

Chapter 4

DIMENSIONAL UNITS 23

Table 4.2 lists all dimensional units in all dimensional classes available through individual entry qualifiers. Refer to the discussion of the DIMENSION and OUTDIMENSION statements in Section 5, General Data, for more information and examples.

Table 4.2 Available Dimensional Units

Class: TEMPERATURE or TEMPERATURE DIFFERENCE Keyword K C Dimensional Units Kelvin Celsius Keyword F R (utemp) Dimensional Units Fahrenheit Rankine (upres) Dimensional Units Technical atm (gauge) atmosphere pound/inch2 (abs) pound/inch2 (gauge) pound/foot2 inches of water millimeter of Hg Inches of HG millibar millibar (gauge) megaPascal (gauge) kilogram/cm2 (gauge)
P P P P P P P

Class: PRESSURE or PRESSURE DIFFERENCE Keyword D/CM2 N/M2 PA KPA KPAG MPA BAR BARG MMHG TORR KG/CM2 ATA Dimensional Units dyne/cm2 Newton/m2 Pascal kiloPascal kiloPascal (gauge) megaPascal Bar (absolute) Bar (gauge) Millimeters of Hg Millimeters of Hg Kilogram/cm2 Technical atm (abs)
P P P P P

Keyword ATE ATM PSIA PSIG PSF INH2 MMH INHG MBAR MBARG MPAG KG/CMG

Class: WEIGHT Keyword G or GR* KG TONM KTONM Dimensional Units gram kilogram Metric tonne 1000 Metric tons Keyword OZ LB TON TONL MLB Dimensional Units ounce pound short ton long ton 1000 pounds

(uwt)

* In this case, where multiple classes create a conflict, the alias G still will not work.
Class: TIME Keyword SEC MIN HR DAY Dimensional Units second minute hour day Keyword WK MON YR (utime) Dimensional Units week month year

Chapter 4

DIMENSIONAL UNITS 24

Table 4.2 (Continued) Available Dimensional Units

Class: LENGTH or FINE LENGTH Dimensional Units Angstrom millimicron micron millimeter centimeter decimeter AREA or FINE AREA Dimensional Units Angstrom2 millimicron2 micron2 millimeter2 centimeter2 decimeter2 meter2
P P P P P P P P P P P P P P

(uleng) or (uflen) Keyword M KM IN FT YD MI Dimensional Units meter kilometer inch foot yard mile (uarea) Keyword KM2 HECT IN2 FT2 YD2 MI2 ACRE Dimensional Units kilometer2 hectare Iich2 foot2
P P P P P Py

Keyword ANG MMIC MIC MM CM DM Class:

Keyword ANG2 MMIC2 MIC2 MM2 CM2 DM2 M2 Class:

yard2 mile2 acre

P P P P

VELOCITY Dimensional Units meter/second millimeter/second foot/second inch/second centimeter/second meter/minute foot/minute millimeter/minute inch/minute centimeter/minute Keyword M/HR FT/HR MM/HR IN/HR CM/HR M/DA FT/DA MM/DA IN/DA CM/DA Dimensional Units meter/hour foot/hour millimeter/hour inch/hour centimeter/hour meter/day foot/day millimeter/day inch/day centimeter/day

(uvelo)

Keyword M/S MM/S FT/S IN/S CM/S M/MIN FT/M MM/M IN/M CM/M Class:

LIQUID VOLUME or VAPOR VOLUME Dimensional Units millimeter centimeter3 decimeter3 liter meter3 1000 meter3 inch3 foot3 yard3
P P P P P P P P P P P P P P P

(uvol, uLvol, uVvol) Dimensional Units Mile3 U.S. gallon* Imperial gallon* API barrel* 1000 feet3 1000000 feet3
P P P P P

Keyword MM CM3, CC DM3 LIT M3 KM3 IN3 FT3 YD3

P P P P P P P P P P P P P P P P

Keyword MI GAL IGAL BBL MFT3 MMFT MGAL MMGAL MBBL

P P P P P

1000 gallons 1000000 gallons 1000 barrels

* Liquid volume only.

Chapter 4

DIMENSIONAL UNITS 25

Table 4.2 (Continued) Available Dimensional Units

Class: LIQUID SPECIFIC VOLUME or VAPOR SPECIFIC VOLUME1 Dimensional Units Cm /gram mole Liter/gram mole Meter3/gram mole Cm3/kilogram mole Liter/kilogram mole Meter3/kilogram mole
P P P P P P P P

(uspvol)

Keyword CM3/G LIT/G M3/G CM3/KG LIT/KG M3/KG

P P

Keyword IN3/LB FT3/LB GAL/LB IG/LB BBL/LB

Dimensional Units Inch3/pound mole Feet3/pound mole U.S. gallon/pound mole Imp. gallon/pound mole API barrel/pound mole
P P P P

Class:

LIQUID DENSITY or VAPOR DENSITY Dimensional Units Gram/cmP Gram/liter 3 Gram/ meterP P 3 Kilogram/cm Kilogram/liter 3 Kilogram/meterP
P P P

(udens) Dimensional Units Pound/cubic inch Pound/cubic foot Pound/U.S. gallon Pound/Imp.gallon Pound/API barrel (uener)

Keyword G/CM3 G/LIT G/M3 KG/CM3 KG/LIT KG/M3 Class:

Keyword LB/IN3 LB/FT3 LB/GAL LB/IGAL LB/BBL

ENERGY

Keyword J KJ CAL KCAL GCM KGM Class:

Dimensional Units Joule Kilojoule Calorie Kilocalorie Gram-centimeter Kilogram-meter

3
P

Keyword FTLB BTU CHU PCU KWH

Dimensional Units Foot-pound British thermal unit Centigrade heat unit Pound centigrade unit Kilowatt-hour (uenth) Dimensional Units Joule/kilogram Kilojoule/kilogram Mega joule/kilogram Calorie/kilogram Kilocalorie/kilogram CHU/gram CHU/pound PCU/kilogram

ENTHALPY (and Specific Enthalpy) Dimensional Units Joule/gram Kilojoule/gram Mega joule/gram Calorie/gram Kilocalorie/gram Btu/pound CHU/kilogram PCU/gram PCU/pound Keyword J/KG KJ/KG MJ/KG CAL/KG KC/KG CHU/G CHU/LB PCU/KG

Keyword J/G KJ/G MJ/G CAL/G KC/G BTU/LB CHU/K PCU/G PCU/LB
1P 2

Specific volumes are on a mole basis with units of volume/wt_mole. International Steam Table (IT) calorie, not the Thermochemical calorie. One IT calorie = 1/860 Watt/hour = 1.000654 Thermochemical calories. P3 Activation energy for reactions always is in thousands of energy units per mole units. Use the specific enthalpy keyword qualifiers to specify the units of activation energy.

Chapter 4

DIMENSIONAL UNITS 26

Table 4.2 (Continued) Available Dimensional Units

Class: HEAT TRANSFER COEFFICIENT Keyword KW/MK KC/H Dimensional Units Kilowatt/meter _K Kcal/hour_meter2_C
P P P P

(uhtco) Keyword KJ/H BTU/H Dimensional Units Kj/hour_meter2_K Btu/hour_foot2_F

P P P P

Class: FOULING COEFFICIENT Keyword MK/KW HMC/K Dimensional Units Meter _K/kilowatt Hour_meter2_C/Kcal
P P P P

(ufoul) Keyword HMK/K HFF/B Dimensional Units Hour_meter2_K/Kj Hour_foot2_F/Btu

P P P P

Class: HEAT EXCHANGER CONFIGURATION Keyword KW/K KC/HC Dimensional Units Kilowatt/K Kcal/hour_C Keyword KJ/HK BTU/HF

(uhxcfg) Dimensional Units KJ/hour_K Btu/hour_F (uwork) or (uduty)

Class: Work or DUTY (Multiply values by 1,000,000 for DUTY)1 Keyword WATT J/S J/M J/H J/D KW KJ/S KJ/M KJ/H KJ/D CAL/S CAL/M CAL/H CAL/D KC/S KC/M KC/H KC/D GCM/S GCM/M GCM/H GCM/D
1P
P

Dimensional Units Watt Joule/second Joule/minute Joule/hour Joule/day Kilowatt Kilojoule/second Kilojoule/minute Kilojoule/hour Kilojoule/day Calorie/second Calorie/minute Calorie/hour Calorie/day Kilocalorie/second Kilocalorie/minute Kilocalorie/hour Kilocalorie/day Gram_cm/second Gram_cm/minute Gram_cm/hour Gram_cm/day

Keyword KGM/S KGM/M KGM/H KGM/D FTLB/S FTLB/M FTLB/H FTLB/D BTU/S BTU/M BTU/H BTU/D CHU/S CHU/M CHU/H CHU/D PCU/S PCU/M PCU/H PCU/D HP

Dimensional Units Kg_meter/second Kg_meter/minute Kg_meter/hour Kg_meter/day Foot_pound/second Foot_pound/minute Foot_pound/hour Foot_pound/day Btu/second Btu/minute Btu/hour Btu/day CHU/second CHU/minute CHU/hour CHU/day PCU/second PCU/minute PCU/hour PCU/day Horsepower

International Steam Table (IT) calorie, not the Thermochemical calorie. One IT calorie = 1/860 Watt/hour = 1.000654 Thermochemical calories.

Chapter 4

DIMENSIONAL UNITS 27

Table 4.2 (Continued) Available Dimensional Units

Class: HEAT CAPACITY (Cp) Keyword J/G CAL/G KJ/K Dimensional Units Joule/gram_K Calorie/gram_C kilojoule/kilogram_K Keyword KC/K BTU/L (uCp) Dimensional Units kilocalorie/kilogram_C Btu/pound_F (urate, uwrate) Keyword LB/S LB/M LB/H LB/D MLB/S MLB/M MLB/H MLB/D TL/S TL/M TL/H TL/D KTM/S KTM/M KTM/H KTM/D Dimensional Units Pound/second Pound/minute Pound/hour Pound/day 1000 pounds/second 1000 pounds/minute 1000 pounds/hour 1000 pounds/day Long ton/second Long ton/minute Long ton/hour Long ton/day 1000 Metric tons/second 1000 Metric tons/minute 1000 Metric tons/hour 1000 Metric tons/day (urate, umrate) Keyword LBM/S LBM/M LBM/H LBM/D MLBM/S MLBM/M MLBM/H MLBM/D TSM/S TSM/M TSM/H TSM/D TLM/S TLM/M TLM/H TLM/D Dimensional Units Pound_mole/second Pound_mole/minute Pound_mole/hour Pound_mole/day 1000 Pound_mole/second 1000 Pound_mole/minute 1000 Pound_mole/hour 1000 Pound_mole/day Short Ton_mole/second Short Ton_mole/minute Short Ton_mole/hour Short Ton_mole/day Long Ton_mole/second Long Ton_mole/minute Long Ton_mole/hour Long Ton_mole/day

Class: WEIGHT (mass) FLOW RATE Keyword G/S G/M G/H G/D KG/S KG/M KG/H KG/D TM/S TM/M TM/H TM/D TS/S TS/M TS/H TS/D Dimensional Units Gram/second Gram/minute Gram\hour Gram/day Kilogram/second Kilogram/minute Kilogram/hour Kilogram/day Metric tonne/second Metric tonne/minute Metric tonne/hour Metric tonne/day Short ton/second Short ton/minute Short ton/hour Short ton/day

Class: MOLE FLOW RATE Keyword GMOL/S GMOL/M GMOL/H GMOL/D KGM/S KGM/M KGM/H KGM/D MKGM/S MKGM/M MKGM/H MKGM/D KTMM/S KTMM /M KTMM /H KTMM /D Dimensional Units Gram_mole/second Gram _mole/minute Gram _mole/hour Gram _mole/day Kg_mole/second Kg_mole/minute Kg_mole/hour Kg_mole/day 1000 Kg_mole/sec 1000 Kg_mole/min 1000 Kg_mole/hour 1000 Kg_mole/day 1000 Metric Ton_mole/sec 1000 Metric Ton_mole/min 1000 Metric Ton_mole/hour 1000 Metric Ton_mole/day

Chapter 4

DIMENSIONAL UNITS 28

Table 4.2 (Continued) Available Dimensional Units

Class: VOLUMETRIC FLOW RATE (urate, uvrate, ugvra, ulbra) The following volume rates are available as either liquid or vapor (gas) volume rates. Liquid volume is the default. Use the GV qualifier to specify gas volume rates Keyword M3/S M3/M M3/H M3/D L/S L/M L/H L/D GAL/S GAL/M GAL/H GAL/D IG/S IG/M Class: Dimensional Units Meter /second Meter3/minute Meter3/hour Meter3/day Liter/second Liter/minute Liter/hour Liter/day
P P P P P P P P

Keyword FT3/S FT3/M FT3/H FT3/D MFT3/S MFT3/M MFT3/H MFT3/D IG/H IG/D BBL/S BBL/M BBL/H BBL/D
1

Dimensional Units Feet3/second Feet3/minute Feet3/hour Feet3/day 1000 Feet3/second 1000 Feet3/minute 1000 Feet3/hour 1000 Feet3/day
P P P P P P P P P P P P P P P P

U.S. gallon/second U.S. gallon/minute U.S. gallon/hour U.S. gallon/day Imp. gallon/second Imp. gallon/minute THERMAL CONDUCTIVITY Dimensional Units Watt/meter_Kelvin Watt/meter_Celsius Kilowatt/meter_K Kilowatt/meter_C VISCOSITY Dimensional Units centiPoise Poise Pascal_second Kg/meter_second Kg/meter_minute Kilogram/meter_hour

Imp. gallon/hour Imp. gallon/day API barrel/second API barrel/minute API barrel/hour API barrel/day (ucond)

Keyword W/MK W/MC KW/MK KW/MC Class:

Keyword CAL/S CAL/H KC/H BTU/H

Dimensional Units Calorie/sec_cm_C Calorie/hr_meter_C kilocalorie/hr_meter_C Btu/hr_foot_F (uvisc)

Keyword CP POISE PAS K/MS K/MM K/MH

Keyword K/MD LB/FS LB/FM LB/FH LB/FD LBS/F

Dimensional Units Kilogram/meter_day Pound/foot_second Pound/foot_minute Pound/foot_hour Pound/foot_day Pound_second/foot2

P P

Class: KINEMATIC VISCOSITY Keyword CST IN/S

1P
P

(ukvis) Keyword ST Dimensional Units Stoke

Dimensional Units Centistoke Inch/second

International Steam Table (IT) calorie, not the Thermochemical calorie. One IT calorie = 1/860 Watt/hour = 1.000654 Thermochemical calories.

Chapter 4

DIMENSIONAL UNITS 29

Table 4.2 (Continued) Available Dimensional Units

Class: SURFACE TENSION Dimensional Units Gram/centimeter Dyne/centimeter Keyword N/M PDL/I Dimensional Units Newton/meter poundal/inch (udipo) Keyword EU Dimensional Units Electrostatic Unit (uhval) Keyword KCAL/M3 Dimensional Units Kilocalorie / meter3
P P

(usurf)

Keyword G/CM DYNE

Class: DIPOLE MOMENT Keyword DEB COUL Dimensional Units Debye Coulomb_meter

Class: HEATING VALUE Keyword KJ/M3 BTU/FT3 Class: Dimensional Units kiloJoule / meter P 3 Btu / ft
P P

BASIS Dimensional Units Mole basis Weight basis Keyword LV(alias V) GV Dimensional Units Liquid Volume basis Gas volume basis

(basis)

Keyword M WT (aka W) Class:

PHASE Dimensional Units Mixed Liquid Vapor FRACTION

1

(phase) Keyword W S Dimensional Units Decant (water) Solid (ufrac) or (upct) or (uppm) Keyword PPM Dimensional Units Parts per million

Keyword M L V Class:

Keyword FRAC PCT

Dimensional Units Fraction Percentage

1 Classes FRAC, PCT, and PPM have identical unit entries but different defaults. Class FRAC expects fractions, class PCT expects percentages, and class PPM expects values to be entered as parts per million by default.

Chapter 4

DIMENSIONAL UNITS 30

5 General Data
Keyword Summary Heading Statement (required)
TITLE{NEWFILE= fileid, OLDFILE= fileid, CASEID= caseid}, {PROJECT= text, PROBLEM= text, USER= text}, {DATE= text, SITE= siteid}

Dimensional Units (required)

The individual defaults shown here are ENGLISH units. See Table 5.1 for METRIC and SI defaults. DIMENSION ENGLISH or METRIC or SI, TEMP= F, PRESSURE= PSIA, WT= LB, TIME= HR, LENGTH= FT, FLENGTH= IN, ENERGY= BTU, WORK= HP, DUTY= BTU/HR, HTCOEF=BTU/HR, FOUL=HFF/B, CONDUCT=BTU/HR, VISCOSITY= CP, SURFACE= D/CM, LIQVOL= FT3, (1) VAPVOL= FT3, SPVOL= FT3/LB, SPVVOL= FT3/LB, DENSITY= LB/FT3, XDENSITY=API or SPGR or DENSITY, PBASIS(PSIA)= 14.696, (1) { STDVAP(FT3/LB)= 379.49 (cubic feet per pound_mole), STDTEMP(F)=60 and STDPRESSURE(ATM)=1.0 } The individual defaults shown here are ENGLISH units. See Table 5.1 for METRIC and SI defaults. OUTDIMENSION ENGLISH or METRIC or SI, ADD or REPLACE, TEMP= F, PRESSURE= PSIA, WT= LB, TIME= HR, LENGTH= FT, FLENGTH= IN, ENERGY= BTU, WORK= HP, DUTY= BTU/HR, HTCOEF=BTU/HR, FOUL=HFF/B, CONDUCT= BTU/HR, VISCOSITY= CP, SURFACE= D/CM, LIQVOL= FT3, (1) VAPVOL= FT3, SPVOL= FT3/LB, SPVVOL= FT3/LB, DENSITY= LB/FT3, XDENSITY=API or SPGR or DENSITY, { STDVAP(FT3/LB)=379.49 (cubic feet per pound_mole), STDTEMP(F)=60 and STDPRESSURE(ATM)=1.0 }
(1)

{ } entries are optional ( ) keyword qualifiers Values given are defaults Underlined keywords are default (1) Specific volume and standard vapor volume are volume per weight mole Chapter 5 GENERAL DATA 31

Calculation Options (optional)

CALCULATION TRIALS= 20, RECYCLE= ALL or TEAR, TVPBASIS(F)= 100, RVPBASIS= APINAPHTHA or APICRUDE or P323 or D323 or D4953 or D5191, {INCHECK}, COMPCHECK=CALC or INPUT, MAXOPS= 1,000,000, {CDATA=VARIABLE,} FLASH=DEFAULT or VER5 or ALTERNATE, DVARIABLE= ON or OFF TOLERANCE STREAM= 0.01, -1.0, 0.01, 0.01, TEMP= -0.1, PRESSURE= 0.005, DUTY= 0.001, MISC= 0.003 FLASH=0.000003 SEQUENCE SCALE CHECK SIMSCI or PROCESS or ASENTERED or DEFINED=uid, uid, uid ...

STREAM=sid, RATE (M or WT or LV or GV)=value, {COMP=i,j} SOLID

Printout Options (optional)

DESCRIPTION text PRINT INPUT= PART or ALL or NONE or COMPONENT, THERMO, SEQUENCE, REFPROP, RPIN, RPBO, STREAM= ALL or COMPONENT or SUMMARY or NONE, RATE= M, WT, LV, GV, {FRACTION= M, WT, LV, GV}, {ASTD} {PERCENT= M, WT, LV, GV}, {TBP, WTFRAC}, {TRIAL=1 or 100}, {MBAL or MBALANCE=ON or OFF,} { KVT1(utemp)=temp1, KVT2(utemp)=temp2 }, { SEQMAP or SEQMAP=ON or OFF } {CPTIME, CAPTURE, INTERMEDIATE}, WIDTH= 80 or WIDTH=120 or 132, PLENGTH= 60, NOWARNING, SPTP=ON/OFF DBASE DATA= {SEQUENCE, STREAM, PETRO, PROFILE, PDS or ALL}

Exergy Analysis (optional)

EXERGY {TZERO(utemp)=value}, {PZERO(upres)=value}

{ } entries are optional ( ) keyword qualifiers Values given are defaults Underlined keywords are default (1) Specific volume and standard vapor volume are volume per weight mole Chapter 5 GENERAL DATA 32

General Information
General Data is always the first category of data in a keyword input file. With the exception of the TITLE statement, all statements in this category are optional. Input requirements for restarting a problem differ from those described here. Refer to Section 18.1, Restart, for instructions in using the problem restart facilities. Data supplied in this section acts as global defaults for the problem as a whole. For example, dimensional units declared here affect all input data that follow. Similarly, the calculation options apply to all unit operations, streams, or recycle loops. Printout options modify the reports of results for all streams and unit operations. Specific data supplied later in the input file may override many of the General Data options that act as default settings. For example, most entries that define numeric data allow qualifiers that specify the dimensional units used for input. The dimensions declared on the DIMENSION statement apply only when explicit individual qualifiers are omitted. Calculation options provide alternative approaches for obtaining solutions to problems. Tightening tolerances may achieve a solution to a difficult simulation that otherwise fails. On the other hand, loosening the tolerances may save substantial computer time for a less rigorous application. The SEQUENCE statement often allows the decomposing of a complex flowsheet into manageable pieces without extensive modification to an input file, and allows for the selection of alternate sequencing techniques. The SCALE statement scales a selected product stream to a desired flow rate. Other streams and unit operations are scaled accordingly.

Input Description Heading Statement (required)

TITLE{NEWFILE= fileid, OLDFILE= fileid, CASEID= caseid}, {PROJECT= text, PROBLEM= text, USER= text}, {DATE= text, SITE= siteid} The TITLE statement is always the first statement in an input file. Keyword TITLE must be the first entry on the statement; all other entries are optional.

NEWFILE, OLDFILE CASEID PROJECT, PROBLEM, USER, DATE

These entries are used in conjunction with the restart feature. See Section 18.1, Restart. This entry is used with the case study feature. See Section 18.2, Case Study. Each of these entries is optional but if used, the supplied text appears as part of the heading on each page of the results printout. Each entry allows up to 12 characters of alphanumeric text, including embedded blanks but excluding delimiters. The

Chapter 5

GENERAL DATA 33

DATE field allows slashes, so a date may appear in the form 1/1/07. If DATE is omitted, PRO/II software reads and reports the computer system date. SITE When using the optional SimSci Royalty Program, the SITE entry identifies the operating site or department that accrues charges for running PRO/II software. Otherwise, the SITE entry is ignored. Refer to the PRO/II Installation Guide for more information about the SimSci Royalty Program.

Dimensional Units (optional)

The individual defaults shown here are ENGLISH units. See Table 5.1 for METRIC and SI defaults. DIMENSION ENGLISH or METRIC or SI, TEMP= F, PRESSURE= PSIA, WT= LB, TIME= HR, LENGTH= FT, FLENGTH= IN, ENERGY= BTU, WORK= HP, DUTY= BTU/HR, HTCOEF=BTU/HR, FOUL=HFF/B, CONDUCT=BTU/HR, VISCOSITY= CP, SURFACE= D/CM, LIQVOL= FT3, VAPVOL= FT3, SPVOL= FT3/LB, SPVVOL= FT3/LB, DENSITY= LB/FT3, XDENSITY=API or SPGR or DENSITY, PBASIS(PSIA)= 14.696, { STDVAP(FT3/LB)= 379.49 and/or STDTEMP(F)=60 and/or STDPRESSURE(ATM)=1.0 } The DIMENSION statement defines the default dimensional units used for problem input. The ENGLISH, METRIC, and SI keywords each select a complete predefined system of dimensional units, as shown in Table 5.1. PRO/II software uses the ENGLISH system of units for program input when the DIMENSION statement is missing. Defining a mixed system of units is possible by selecting a predefined system (ENGLISH, METRIC, or SI) and then using appropriate keywords to override individual dimensional units. Table 4.2 contains a complete list of keywords for all available dimensions of each dimensional class. For example, to use the SI system of units with temperature input in degrees Celsius and time in minutes, use: DIMENSION SI, TEMP=C, TIME=MINUTE

For displaying dimensional units of measure, the user should note that the following output report conventions apply: 3 1. For ENGLISH units of measure, thousands (i.e., 10 ) of units are labeled as M, 6 while millions of units (i.e., 10 ) are labeled as MM. 3 2. For SI or METRIC units of measure, thousands (i.e., 10 ) of units are labeled as 6 K*, while millions of units (i.e., 10 ) are labeled as M*.

Chapter 5

GENERAL DATA 34

Table 5.1 Systems of Default Dimensional Units Units Class ENGLISH METRIC Temperature F C 2 Pressure psia kg/cm Weight lb kg Time hr hr Length ft m Fine Length in mm Velocity ft/sec m/sec Energy Btu kcal Work hp kW 6 6 Duty 10 Btu/hr 10 kcal/hr 2 2 Heat Transfer Coefficient Btu/hr-ft -F kcal/hr-m -C Thermal Conductivity Btu/hr-ft-F kcal/hr-m-C Viscosity cp cp Surface Tension dyne/cm dyne/cm 3 3 Liquid Volume ft m 3 3 Vapor Volume ft m Specific Volume, 3 3 m /kg Liquid ft /lb 3 3 ft /lb m /kg Vapor 3 3 Molar Density Lb_mole/ft kg_mole /m 3 3 Vapor Density lb/ft kg/m 3 Petro Density API gravity kg/m

SI K kPa kg hr m mm m/sec kJ kW 6 10 kJ/hr 2 kW/m -K W/m-K Pa-sec N/meter 3 m 3 m m /kg 3 m /kg 3 kg_mole /m 3 kg/m 3 kg/m
3

In later sections of input, certain keywords allow qualifiers (selected from Table 4.2) that override the dimensions declared on the DIMENSION statement. Such overrides apply only to the input values supplied by the specific data entry that declares the override. Problem output ignores these override dimensions, and consistently reports results in the dimensions specified on the DIMENSION and OUTDIMENSION statements (or set by default). For example: TITLE DIMENSION SI, TEMP=C ... OPERATION TEMP(F)= 200, PRESSURE(ATM)= 1.0 ... In this case, the SI unit of pressure is kiloPascal (PRESSURE=KPA), with temperature in degrees Kelvin (see Table 5.1). The TEMP=C entry on the DIMENSION statement redefines the default temperature unit as degrees Celsius. The OPERATION statement includes TEMP(F)= 200 and PRESSURE(ATM)= 1.0 that supply a temperature of 200 F and a pressure of 1.0 atmosphere (refer to Table 4.2 for available options). These local overrides do not apply to any other data entries. See Section 4, Dimensional Units, for a complete description of all dimensions available for use within PRO/II software. DENSITY This defines the units of measure for density input data. The

Chapter 5

GENERAL DATA 35

default for English units of measure is lb/ft3. This defines the basis of the DENSITY entry (API the default, SPGR specific gravity, or DENSITY). These two entries, DENSITY and XDENSITY, are linked. For English units of measure, XDENSITY overrides DENSITY, i.e., values input for DENSITY will be taken as API unless the XDENSITY keyword is changed to DENSITY. When XDENSITY is set to DENSITY, you can adjust the density units for input density values by changing the DENSITY keyword unit options. For SI and Metric units of measure, input DENSITY values are in the units specified by the DENSITY entry. PBASIS This defines the standard atmosphere of pressure used as the basis for converting between gauge and absolute pressure. By default, PBASIS = 14.696 psia. The equation used is: P(absolute) = P(gauge) + PBASIS These three key words allow users to redefine the standard conditions used to compute standard properties. This may be useful when comparing results reported in different sets of dimensional units, since in PRO/II software English, metric, and SI systems of units define standard conditions at different reference points. Refer to the topic Adjusted Standard Conditions and Properties (optional below. XDENSITY

STDTEMP STDPRES STDVAP

The individual defaults shown here are ENGLISH units. See Table 5.1 for METRIC and SI defaults. OUTDIMENSION ENGLISH or METRIC or SI, ADD or REPLACE, TEMP= F, PRESSURE= PSIA, WT= LB, TIME= HR, LENGTH= FT, FLENGTH= IN, ENERGY= BTU, WORK= HP, DUTY= BTU/HR, HTCOEF=BTU/HR, FOUL=HFF/B, CONDUCT= BTU/HR, VISCOSITY= CP, SURFACE= D/CM, LIQVOL= FT3, VAPVOL= FT3, SPVOL= FT3/LB, SPVVOL= FT3/LB, DENSITY= LB/FT3, XDENSITY=API or SPGR or DENSITY, { STDVAP(FT3/LB)= 379.49 and/or STDTEMP(F)=60 and/or STDPRESSURE(ATM)=1.0 } The OUTDIMENSION statement selects the dimensional units used to report results. When no OUTDIMENSION statement appears in the keyword file, PRO/II software prints results in the units used for problem input as defined in the DIMENSION statement. ADD The ADD keyword instructs PRO/II software to generate a report in the default units, and an additional report using the dimensional units specified on the OUTDIMENSION statement. This is the default when an OUTDIMENSION statement is given. The REPLACE keyword on the OUTDIMENSION statement reports all results in the dimensions defined on the OUTDIMENSION statement. This replaces the default report that prints results in the dimensions used for problem input.

or REPLACE

Chapter 5

GENERAL DATA 36

Adjusted Standard Conditions and Properties (optional)Error!

Reference source not found.
Two keywords define the standard conditions for both liquid and vapor phases. Prior to PRO/II software version 8.3.2, they applied only to vapor and did not affect liquid phase standard conditions. Refer to technical bulletin P2TB-10-1, Adjusted Standard Conditions and Adjusted Standard Properties, for a thorough discussion of applying these options. STDTEMP and/or Specifying one or both of STDTEMP and STDPRESSURE redefines STDPRESSURE the standard conditions used to compute molar vapor volume and adjusted standard specific volumes of liquids. STDPRESSURE defaults to 1.0 atmosphere. STDTEMP defaults to 60 F (ENGLISH) or 0.0 C (METRIC, SI). See STDVAP below to modify the standard vapor mole volume. and/or STDVAP This entry defines the standard volume occupied by one mole of vapor at standard temperature and pressure. Supplying this entry supersedes any value computed using supplied STDTEMP or STDPRES data. By default, this value is 379.49 cubic feet per pound-mole at 60 F, 1.0 atmosphere for ENGLISH units, or 22.414 cubic meters per kilogram-mole at 0.0 C, 1.0 atmosphere for METRIC or SI units. As in all previous versions of PRO/II software, this entry does not affect liquid phase calculations.

Calculation Options (optional)

CALCULATION TRIALS= 20, RECYCLE= ALL or TEAR, TVPBASIS(F)= 100, RVPBASIS= APINAPHTHA or APICRUDE or P323 or D323 or D4953 or D5191, {INCHECK}, COMPCHECK=CALC or INPUT, MAXOPS= 1,000,000, {CDATA=VARIABLE} FLASH=DEFAULT or VER5 or ALTERNATE DVARIABLE= ON or OFF This optional statement specifies default options for the entire run. TRIALS The TRIALS entry globally limits the number of iterations through each recycle loop. The default value is 20. See Section 17.4, Recycle, for information on setting the iteration limits separately for each recycle. This entry allows selection of the recycle streams considered to determine calculation convergence. The available options are: ALL All streams must meet convergence criteria to reach a successful solution of the problem. TEAR TVPBASIS Only recycle tear streams must meet the convergence criteria to reach a solution.

RECYCLE

This entry is relevant only when True Vapor Pressure calculations are requested; otherwise, it is ignored. The argument value defines the

Chapter 5

GENERAL DATA 37

default temperature used as the basis for computing TVP. (This requires a TVP entry on a Thermodynamic METHOD statement.) RVPBASIS This entry is relevant only when requesting Reid Vapor Pressure calculations; otherwise, it is ignored. (This requires an RVP entry on a Thermodynamic METHOD statement.) The available methods are: This method calculates RVP from the API Data Book APINAPHTHA Figure 5B1.1. This is the default method. APICRUDE P323 D323 This method calculates RVP from the API Data Book Figure 5B1.2. This method calculates RVP using the ASTM D32379 rigorous simulation procedure. This method calculates RVP using the ASTM D32394 rigorous simulation procedure. This method requires the presence of air in the component list. This method calculates RVP using the ASTM D495391 rigorous simulation procedure. It is intended to provide a consistent method for handling gasoline oxygenates. This method requires air in the component list. This method calculates RVP using the ASTM D519191 rigorous simulation procedure. This method requires air in the component list.

D4953

D5191

INCHECK

Presence of this keyword prevents any calculations from occurring. All input processing and checking proceeds normally, generating error messages for any invalid data found in the input file. No further action occurs, and program execution terminates. Presence of this keyword selects the option for checking if components are compatible with the thermodynamic methods and/or unit operations. The available options are: CALC Check is made as each thermodynamic method or unit operation is used. Only components with non-zero values are checked. This is the default. Check at input processing only.

COMPCHECK

INPUT

For example, if thermodynamic requires ENTHALPY(S), and data is not available, this will be flagged as an error during INPUT processing only if COMPCHECK=INPUT is enabled. This tests whether components contain sufficient data to work with solid handling unit operations. It may be necessary to switch the default data bank to SIMSCI on the LIBID statement in the Component Data Category to pass this test. MAXOPS This entry sets the maximum number of unit operations and branching decisions made during calculation time. The purpose of this feature is to

Chapter 5

GENERAL DATA 38

protect against infinite or essentially infinite calculation loops. Very large input files with many unit operations and calculation loops may encounter the default limit of 1,000,000. If that occurs, increase the limit and run again. CDATA FLASH This entry enables the various thermodynamic methods to have different component properties. This entry selects the flash algorithm to use throughout the entire simulation. The available options are: This entry uses the most current algorithm implemented beginning with PRO/II software v. 5.5. It allows the user to adjust the flash tolerance. This is the default method. This selects the default algorithm available in PRO/II software v. 5.11 and earlier. It provides for the duplication of previous solutions. In general, the DEFAULT method solves to a tighter tolerance and is recommended over the VER5 method. This entry selects an alternative flash algorithm, which is recommended when the DEFAULT method fails, especially when two liquid phases are expected.

DEFAULT

VER5

ALTERNATE

DVARIABLE

This option enhances the accuracy of certain solutions in so-called flat situations, where the dependent (y) variable is somewhat insensitive to changes in the independent (x) variable. Refer to Figure 5-1. Figure 5-1: Effects of the DVARIABLE Option

ON

This activates the DVAR option and is the default setting. When a flat correlation is detected in the calculations, this forces changes in the independent variable to exceed changes in the dependent variable using the relationship: dx/dy < tolerance, which effectively drives the calculations toward an optimal solution. It is implemented selectively throughout PRO/II software for many calculations. This setting disables the DVARIABLE option so a calculation that converges the dependent variable alone (within tolerance) is accepted as a solution. Use the OFF setting only in rare special circumstances when non-optimal solutions are desired.

OFF

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GENERAL DATA 39

Tolerances (optional)
Many of the calculations in PRO/II software are iterative, and require certain relationships to be satisfied within specified tolerances to reach a solution. Some of the tolerances, such as those for flash calculations, are built into the program. Use these entries to enter custom tolerances for column calculations, product and unit performance specifications, and recycle convergence. Defaults exist for each of these tolerances. Individual tolerance values may be provided for columns (Section 12.1), Specs, Constraints and Objectives, (Section 10.4), and Recycle (Section 17.4). TOLERANCE STREAM= 0.01, -1.0, 0.01, 0.01, TEMP= -0.1, PRESSURE= 0.005, DUTY= 0.001, MISC= 0.003 FLASH=0.000003 This statement is optional. All specification tolerances may be expressed on either an absolute or relative basis. All except temperature default to a relative tolerance. To override a default tolerance, the following conventions are used. Positive values represent relative tolerances, and negative values represent absolute tolerances.

S calculated S specified absolute tolerance

(5-1)

S calculated S specified relative tolerance S specified

where S is the specification value.

(5-2)

Recycle Stream Convergence Tolerances

STREAM dx, dt, dmin, dp 1. This entry defines the tolerances for recycle stream convergence. The four arguments (in order) are:

The dx entry sets the component balance error tolerance. The default is 0.01.

2. The dt entry sets the stream temperature error tolerance. The default is -1.0 F. (The negative value indicates an absolute tolerance of 1.0 F or equivalent.) 3. The dmin entry sets the threshold for trace components. Components having a molar fraction less than this value are not considered in the error evaluation. The default is 0.01 of total stream composition. 4. The dp entry sets the stream pressure error tolerance. The default is 0.01.

Convergence on a recycle stream is reached when changes in its component rates, temperature, and pressure fall within specified tolerances. Components, having a mole fraction greater than c, are only checked.

MAX

C lt,r C lt,1 r C
t l ,r

tolerance " a" for all components with xlt,r , " c"

(5-3)

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GENERAL DATA 40

Trt Prt 1 tolerance " b"

PrT Prt 1 tolerance " d " Prt
where:

(5-4)

(5-5)

C lt,r xlt,r

= = = =

moles of component i in recycle stream r at trial t, corresponding mole fraction temperature of stream r at trial t pressure of stream r at trial t

Trt

PrT

Example: E5-1: This statement sets the recycle component error tolerance to 5
percent for all components having a molar concentration greater than two percent. TOLERANCE STREAM= 0.05, , 0.02

Specification Tolerances (typically apply in unit operations)

TEMP PRESSURE DUTY MISC This sets the absolute error tolerance for unit operation temperature specifications. The default is -0.1. This sets the absolute error tolerance for unit operation pressure specifications. The default is 0.005. This sets the absolute error tolerance for heater or cooler duty specifications. The default value is 0.001. This sets the error tolerance on all other types of specifications, including unit operation parameter specifications. The default is 0.003. The absolute temperature, pressure, or duty tolerances are given in the current units of measure.

Global Flash Tolerance

FLASH This sets the global error tolerance when the DEFAULT flash algorithm option is used. There are several embedded convergence loops in the PRO/II software flash algorithm. Each level uses this value to set an appropriate tolerance. A tighter tolerance tends to increase CPU time and, if tightened too much, will result in flash failures. A looser tolerance will solve the flash faster but may result in

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GENERAL DATA 41

noisy derivatives for the controllers, optimizers, and recycle convergence algorithms. This entry is not valid if either the VER5 or the ALTERNATE methods are used. In these cases the user cannot change the tolerance of the flash unit operation. The default is: TOLERANCE FLASH=0.000003

Scale (optional)
SCALE STREAM=sid, RATE (M or WT or LV or GV)=value, {COMP=i,j}

This optional statement allows the user to scale a selected product stream to a desired flow rate. All other streams are scaled accordingly. PRO/II software will also scale most of the unit operations in the flowsheet. However, Table 5.2 gives the unit operations that will not be scaled by PRO/II software. Table 5.2 Non-SCALEable Unit Operations PIPE DEPRESSURING PLUGFLOW REACTOR HXRIG ROTARY DRUM FILTER FILTERING CENTRIFUGE DISSOLVER CRYSTALLIZER COLUMNS WITH HYDRAULICS

PRO/II software generates an input error if any of the unit operations shown in Table 5.2 are present in a flowsheet that also includes a SCALE statement.

Sequencing (optional)
SEQUENCE SIMSCI or PROCESS or ASENTERED or DEFINED=uid, uid, uid ... This optional statement allows the user to define the sequence in which unit operation calculations are performed to reach a solution to the problem. SIMSCI This is the default sequencing method. It uses improved, state-ofthe-art algorithms developed by SimSci to determine the best sequence for calculation purposes. This method originally appeared in the PROCESS (the predecessor of PRO/II software) simulation program. It determines the sequence based partially on the order in which the unit operations appear in the input file.

PROCESS

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GENERAL DATA 42

Before simulating a large flowsheet using either the PROCESS or SIMSCI sequencing methods, it is suggested that the INCHECK keyword be first used on the CALCULATION statement and the INPUT=SEQUENCE option selected on the PRINT statement in the General Data Category. The user can then provide estimates for the tear streams identified by this initial step before rerunning the problem.

ASENTERED DEFINED

This is selected when the user wishes to execute the unit operations in the exact order listed in the Unit Operation Category. This is selected when the user wishes to define the order in which the unit operations should be executed. If this keyword is selected, the calculation sequence of unit operations (uid, uid, ...) must be selected. Any units omitted from the list will be excluded from the flowsheet calculations. The format prior to PRO/II software version 3.3 for this feature was SEQUENCE uid, uid, ...

This is still accepted and is equivalent to SEQUENCE DEFINED = uid, uid If the SEQUENCE statement is omitted from the input file, PRO/II software uses the SIMSCI sequencing method. Note that if the ASENTERED or DEFINED keyword is selected, PRO/II software never overrides the SEQUENCE unit operation order, even if it is incorrect.

Example E5-2: A PRO/II keyword file is coded as follows:

TITLE SEQUENCE DEFINED=HX2, C1, F1 ... UNIT OPERATIONS FLASH UID=F1 ... HX UID=HX2 ... COLUMN UID=C1 ... SPLITTER UID=SP1 When the SEQUENCE statement is omitted, the calculation sequence F1, HX2, C1, SP1, is chosen by the default SIMSCI method. Using the SEQUENCE statement in Example E5-2, the calculated sequence is HX2, C1, and F1. The splitter, SP1, is skipped because it is missing from the sequence declaration.

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GENERAL DATA 43

This feature is useful for exploring alternate flow paths and zooming in on small subsets of larger flow sheets without disassembling the input file.

Solid Checking (optional)

CHECK SOLID The CHECK statement is used to request checking for the presence of solids in hydrocarbon and hydrocarbon/water mixtures. When this option is selected, PRO/II software checks each stream in the final flowsheet solution. Solids forming components tested includes: CO2, H2S, and Benzene. Solids are reported as percent of total stream. Thus, if the stream is 80 moles H2S and 20 moles CO2, 20 percent solid means all the CO2 is solid.

Description of Simulation (optional)

DESCRIPTION {text} Each keyword file allows up to ten DESCRIPTION statements, each containing descriptive text in the first 80 columns. Any text in column 81 or beyond is ignored. Text entered on DESCRIPTION statements appears on the first page of the results printout. Each statement begins with the keyword DESCRIPTION followed by a space. Any text may follow, including embedded blanks and delimiters. Each DESCRIPTION statement defines a single line of text, and continuation onto subsequent lines is not possible. Ampersands and asterisks only represent text, and do not indicate continuation on subsequent lines. Each line of descriptive text must appear on a separate DESCRIPTION statement.

Printout Options (optional)

PRINT INPUT= PART or ALL or NONE or COMPONENT, THERMO, SEQUENCE, REFPROP, RPIN, RPBO, STREAM= ALL or COMPONENT or SUMMARY or NONE, RATE= M, WT, LV, GV, {FRACTION= M, WT, LV, GV}, {ASTD} {PERCENT= M, WT, LV, GV}, {TBP, WTFRAC}, {TRIAL=1 or 100}, {MBAL or MBALANCE=ON or OFF,} { KVT1(utemp)=temp1, KVT2(utemp)=temp2 }, { SEQMAP or SEQMAP=ON or OFF } {CPTIME, CAPTURE, INTERMEDIATE}, WIDTH= 80 or WIDTH=120 or 132, PLENGTH= 60, NOWARNING, SPTP=ON/OFF

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The PRINT statement provides many options that control printout by suppressing or requesting various sections of the final report. INPUT This entry controls the reprinting of input data. Options include: NONE or PART or ALL When used, NONE disables all other printout options on the INPUT entry. This is the default. It prints the COMPONENT input and SEQUENCE summaries. Prints the COMPONENT, THERMO, and SEQUENCE summaries.

COMPONENT Presence of this keyword prints data for all defined pure components. THERMO SEQUENCE REFPROP RPIN This option reprints all data supplied in the Thermodynamic Data Category of input. This option prints the unit operation calculation sequence. Starting in version 9.0, it is ON by default. This option reprints the special refinery property values input by the user. This option reprints the special refinery properties generated by PRO/II software or those supplied by the user. This option reprints the special refinery properties generated by PRO/II software and input by the user.

RPBO STREAM

This entry can suppress sections of stream results printout. By default, all sections of stream results are printed. Options include: ALL or COMPONENT or SUMMARY or NONE This option prints all standard stream component rates and stream summary report (default). This prints the stream component rates report, but deletes the stream summary report. This prints the stream summary report, but deletes the stream component rates report. This deletes all reports of stream data from the results printout.

RATE

This prints stream component flow rates on a mole (M), weight (WT), liquid volume (LV), or gas volume (GV) basis. Specifying more than one basis results in multiple reports. The default report is on a mole basis only. This prints stream component fractions on a mole (M), weight (WT), liquid volume (LV), or gas volume (GV) basis. Specifying more than one basis results in multiple reports. This prints stream component percentages on a mole (M), weight

FRACTION

PERCENT

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GENERAL DATA 45

(WT), liquid volume (LV), or gas volume (GV) basis. Specifying more than one basis results in multiple reports. ASTD Entering this key word adds adjusted standard properties to stream reports. The labels of properties at standard conditions explicitly include STD as part of the description. Labels of adjusted properties are identified with ADJ. For example, STD VAP RATE and ADJ VAP RATE report the vapor volume rate at (default) standard conditions and at user-adjusted (standard) conditions. The presence of this entry also automatically generates footnotes in the report that declare the standard conditions and the adjusted standard conditions used for the reported properties. Presence of this keyword prints ASTM and TBP distillation reports for all appropriate streams in the flowsheet. This option causes each unit operation to print additional results on a weight basis, as if solids were present, even when no solids appear in the flowsheet. This option prints intermediate stream compositions for all recycle loop streams at every trial through the loop if the value given is 1. This is the default if no value is given. If a value of 100 is given, the comprehensive recycle convergence tables are given for recycle tear streams only at every loop iteration. If the TRIAL keyword is not given, no intermediate results are given. These entries provide the default reference temperatures (t1 and t2) for KVIS output. This option reports the overall mass balance on both molar and weight bases. It is included in the printed report by default. This default setting adds the material balance summary to the printed report. Starting with version 8.3.2, this setting is exported explicitly when generating a keyword input file from PROVISION software. Specifying this option excludes the sequence map from the printed report. When generating a keyword input file from PROVISION software, this setting is exported explicitly as MBALANCE=OFF. This option reports the CPU time required for each unit operation. This option writes a full report of the calculation path used during flowsheet convergence to the history file. If omitted, only a partial trace is produced. When selected, this option captures the Calculation history and interleaves it with the intermediate printout. This entry controls the width of the page used for printout. The options are 80, 120 or 132 columns wide. By default, a page width of 80 columns is used. If the WIDTH keyword appears without an argument, the page width is 132 columns.

TBP WTFRAC

TRIAL

KVT1, KVT2 MBALANCE ON

OFF

CPTIME CAPTURE

INTERMEDIATE WIDTH

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GENERAL DATA 46

PLENGTH

The PLENGTH entry controls the maximum number of lines printed on a page. It does not define the physical length of the page. Any number of lines greater than zero may be specified. The default is 60. This entry will suppress all the warning messages in the output.

NOWARNING

SEQMAP

This optional keyword generates an ASCII line diagram in the output report that displays the calculation order of all the units and the recycle loops used in the solution of the flowsheet. Options are: ON This default setting adds the execution sequence map to the printed report. Starting with version 8.3.2, this setting is exported explicitly as SEQMAP=ON when generating a keyword input file from PROVISION software. Specifying this option excludes the sequence map from the printed report. When generating a keyword input file from PROVISION software, this setting is exported explicitly as SEQMAP=OFF. ON This is default option and enables printing the stream property table (SPT) or stream report writer (SRW) data in output. OFF- Selecting this option stops printing the SPT or SRW data in output.

OFF

SPTP

Data Base Files (optional)

DBASE DATA= {ALL or SEQUENCE, STREAM, PETRO, PROFILE, PDS} The DBASE statement writes selected data to files that may be used for a variety of purposes. Data files are named using the convention fileid.P2I, where fileid is the same as the current problem input file. fileid.P2I This file is created whenever any of the SEQUENCE, PETRO, STREAM, PROFILE, or PDS options are selected. The file is a readable text file. When any of the DATA entry options SEQUENCE, PETRO, STREAM, PROFILE, or ALL are used, the selected data are written in the image of input statements. These statements may be inserted directly into another PRO/II input file. This entry instructs PRO/II software to generate readable ASCII files that contains the data specified by the keyword arguments. At least one argument is required, but several may be specified. Using the DATA entry with no arguments produces an error. ALL or SEQUENCE This option writes a file fileid.P2I containing all data available by using the SEQUENCE, PETRO, STREAM, PROFILE, and PDS options. Generates a SEQUENCE statement

DATA

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GENERAL DATA 47

PETRO STREAM PROFILE PDS

Generates PETRO, NBP, SPGR, MW, PC, TC, and ACENTRIC statements for all pseudo components. Generates PROPERTY statements for all streams. Generates statements defining temperature, pressure, vapor, and liquid profiles for distillation columns. Generates a stream data file in Load File Format for importation into the Intergraph Process Design System.

Exergy Analysis (optional)

EXERGY {TZERO(utemp)=value}, {PZERO(upres)=value} The EXERGY statement requests exergy (availability) calculations. The EXERGY keyword must be the first entry on the statement. All other entries are optional. Exergy calculations are performed after the flowsheet has solved, and therefore do not affect convergence.

TZERO

This entry specifies the reference or zero temperature used for the basis of exergy comparisons. If a value is omitted, a default value of 288.89 K (or 15.74C, or 60.33F) is used. This entry specifies the reference or zero pressure to be used for the basis of exergy comparisons. If a value is omitted, a default value of 1.01 bar (or 1 atmosphere, or 14.6959 psia) is used.

PZERO

The availability function, B, is defined as: B = H TS where: H = enthalpy T = temperature S = entropy Exergy results are provided in the output report after the Stream Summary section in the form of two tables. The first table is the stream availability table. This table contains the following information: 1. 2. 3. 4. 5. 6. 7. Stream flow rate Enthalpy Entropy Availability at the actual stream conditions - B(EXS) Availability at the reference temperature and actual stream pressure - B(TES) Availability at the reference temperature and reference pressure - B(EVS) Availability at a modified environmental state - B(MES) (5-6)

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GENERAL DATA 48

The second table is the unit operations availability table, which contains the following information for each unit operation: 8. Availability balance 9. External work supplied 10. Heat duty

Example
E5-3: Determine the availability for a 50/50 mixture of normal butane and normal hexane at 100 psia that is expanded through a pressure valve to 50 psia. The reference pressure for exergy calculations is specified as 14.7 psia.
TITLE PROB=EXERGY EXERGY PZERO(PSIA)=14.7 COMPONENT DATA LIBID 1,NC4/2,NC6 THERMODYNAMIC DATA METHOD SYSTEM=SRKM STREAM DATA PROP STREAM=1,TEMP=100,PRESSURE=100, & COMP=50/50 UNIT OPERATION VALVE FEED 1 PROD V=2,L=3 OPERATION PRESSURE=50

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6 Component Data Keyword Summary

This section provides a summary of the keyword input available in the Component Data category of input. Detailed documentation, along with examples of common usage of all the component features, is contained in a separate document, the Component Data Keyword Manual. Unless noted otherwise, references cited in this section refer to sections of the Component Data Keyword Manual.

Keyword Summary Category Heading Statement (required)

COMPONENT DATA

Component Definition (conditional Comp & Thermo Manual, Section 1.2)

LIBID i, library name, library number, alias/..., BANK= libid:bankid, ... (required, typically SIMSCI, PROCESS) {FILL=SIMSCI} The BANK entry now is required. See PRO/II Component Libraries and Additional Component Libraries under General Information later in this chapter for information about the new conventions for declaring libraries. NONLIBRARY i, name/.., {FILL=SIMSCI} PETROLEUM(udens, utemp) i, name, MW, std liquid density, NBP/ ... PHASE DEFAULT= VL or LS or S or VLS, {VL= i, j,..., LS= i, j,..., S= i, j,..., VLS= i, j,...} The phase is declared individually for each component in the component libraries. The PHASE and DEFAULT entries modify the phase only in each simulation, not in the library files.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 6

values given are defaults

COMPONENT DATA KEYWORD SUMMARY 51

Petroleum Component Characterizations (optional Section 1.6)

ASSAY FIT= ALTERNATE or SPLINE or QUADRATIC or PDF(NONE, IP, EP, BOTH) CHARACTERIZE= SIMSCI or CAVETT or LK or CAV80 or EXTAPI or HEAVY MW= SIMSCI or CAVETT or LK or CAV80 or EXTAPI or HEAVY CONVERSION= API87 or API63, or EDOK or API94, CURVEFIT= CURRENT or VER6 or VER8, GRAVITY= WATSONK or PRE301, {TBPIP= 1, TBPEP= 98}, {NBP=LV or MID}, KVRECONCILE= TAIL or CURVE TBPCUTS= to, t1, ncuts {/t , ncuts/...}, {CUTSET=SIMSCI}, {BLEND=name}, {DEFAULT}

CUTPOINTS

Component Definition for Synfuel Components (optional-Sec. 1.6)

SYNCOMP COMP#, {NAME, MW, DENS}, NBP, {TYPE, ZNUM, CNUM} COMP#, NAME, MW, DENS, NBP, P, O, N, A

SYNLIQ(W or V or M)

Solid Attributes (optional - Section 1.7)

ATTR COMP= i, {PSD= s0, s1,...,} GENERAL=10, {GNAME=text1,text2,...}

Component Properties (optional - Section 1.8)

Component Invariant Properties and Constants
MW i, value/... SPGR i, value/ API i, value/ NBP(utemp) i, value/ ACENTRIC i, value/ VC(uspvol, uLvol, M or WT) i, value/ TC(utemp) i, value/ PC(upres) i, value/ ZC i, value/ RACKETT i, value/ CNUM i, value/ ZNUM i, value/ DIPOLE(udipo) i, value/ RADIUS(ulen) i, value/

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COMPONENT DATA KEYWORD SUMMARY 52

SOLUPARA i, value/ MOLVOL(uspvo,uLvol,M or WT) i, value/ STDDENSITY(udens,uwt,uLvol) i, value/ HCOMBUST(uenth,uener,uwt, M or WT) i, value/ HVAPORIZE(uenth,uener,uwt, M or WT) i, value/ HFUSION(uenth,uener,uwt, M or WT) i, value/ NMP(utemp) i, value/ PTP(upres) i, value/ TTP(utemp) i, value/ GHV(uenth,uener,uwt, M or WT) i, value/... LHV(uenth,uener,uwt, M or WT) i, value/ SVTB i, value/ SLTB i, value/ SLTM i, value/ HVTB i, value/ HLTB i, value/ HLTM i, value/

Component Invariant Special Properties

The special refinery properties that may be defined in the Component Data Category are given in Table 8.3 of the Component Data Keyword Manual. property(qualifiers) {GAMMA=value, REFINDEX=value, REFVALUE(uprop)=value,} DATA(uprop) i,datvalue/... , INDEX i, indvalue/ ... For user-defined special refinery properties: SPROP(i) {GAMMA=1.0, REFINDEX=value, REFVALUE=value, NAME=text}, DATA i, datvalue/... , INDEX i, indvalue/ ... The SPROP qualifier i is any integer from 1 to 9999. Up to 60 SPROP statements may be given in any one problem.

Multi-property entries
FORMATION(V or L or S, uenth, uener, uwt, M or WT) VANDERWAALS i, area, volume/... i, enthalpy, Gibbs/...

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COMPONENT DATA KEYWORD SUMMARY 53

Component Temperature-dependent Properties

General format: <Property> (phase, utemp, uprop, M or WT) CORRELATION= icorr, LN or LOG or EXPFAC=ipos, DATA= i, tmax, tmin, C1, ..., C8 /... or TABULAR= t1, t2, ....,/i, p1, p2, ..., /... <Property> types may be: VP(L or S, uprop, utemp), ENTHALPY(I or L or S, uprop, utemp, M or WT), CP(uprop, utemp, M or WT) LATENT(uprop, utemp, M or WT), DENSITY(L or S, uprop, utemp, M or WT), VISCOSITY(V or L, uprop, utemp), CONDUCTIVITY(V or L, uprop, utemp), SURFACE(L, uprop, utemp)

Component temperature dependent special properties

KVIS(M or WT or LV) {GAMMA=value, REFINDEX=value, REFVALUE(ukvis)=value,} DATA(utemp, ukvis) t1, t2, /i, p1, p2, /... , INDEX(utemp) t1, t2, /i, p1, p2, /... If data or index values are not supplied, the kinematic viscosity is computed using the Twu method. Refer to Table 8.3 in the Component Data Keyword Manual for a complete list of available special properties. See the KVRECONCILE option on the ASSAY statement in the Component Data Input Data section for selecting the method for computing the end points of the KVIS curves.

Component Structural Data for UNIFAC (optional - Section 1.9)

STRUCTURE GROUP i, igroup(n)/... igroup, Qj, Rj

Component Data Comments (optional)

NOTES TEXT= descriptive text

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COMPONENT DATA KEYWORD SUMMARY 54

General Information
The Component Data Category defines the pure and pseudo components in the problem and, if necessary, defines or modifies component properties. All components encountered in a problem, except for assay stream components, must be defined in the Component Data category. All methods for processing assay data must be selected on the ASSAY statement of Component Data. Streams defined by distillation assay curves in the Stream Data Category are broken into pseudo-components based on the assay methods specified in the Component Data Category. Using keyword input, PRO/II software accepts an unlimited number of components.

PRO/II Component Library

PRO/II software comes with extensive pure component databases containing thermodynamic property data for over 1,750 components. The components are tabulated in Chapters 3 through 5 of the Component Data Keyword Manual. The library contains several data banks that may contain different data for any specific component. The PROCESS data banks generally contain newer data values for the components present in the older SIMSCI data banks. The order of appearance of the data banks in the BANK entry determines the search order used to find data for components. Data for a specific component are extracted from the first databank in the search order where data for the component are found. Using different data results in different values for component properties, which in turn affect the results of the simulation calculations. All components capable of vapor-liquid phase behavior have sufficient information to be used with generalized K-value predictors and density calculations. Most components have built in transport property correlations. A majority of PRO/II simulations with pure components use (the data banks in) this library exclusively, and require no additional pure component data. Refer to the PRO/II Reference Manual for additional details on the structure of the pure component database and the information it contains. Beginning with PRO/II software version 8.0, the default order of component data libraries was changed to SIMSCI, PROCESS. Previously, the order was the reverse. To run keyword files from older versions of PRO/II software and continue to obtain the same results, ensure that the LIBID statement contains the entry: BANK= PROCESS, SIMSCI. (for compatibility with PRO/II 7.x and earlier)

These entries (PROCESS and SIMSCI) still are valid keyword entries in this form. They are the default when creating a simulation using the PROVISION Graphical User Interface, but are required entries in keyword input files. The full form currently in use (originally implemented in PRO/II version 8.0) is: BANK= PROII9.0:PROCESS, PROII9.0:SIMSCI

Registering Component Data Libraries

Libraries of component data may be created by users or obtained from other sources. Before they can be used, they must be registered so PRO/II software can find them. Registering libraries using the Thermodynamic Data Manager (TDM) may be accomplished as follows:

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COMPONENT DATA KEYWORD SUMMARY 55

1.

2. 3.

On the PRO/II menu bar, navigate to OptionsSimulation Defaults Component Databank. This displays the Component Selection Default Databank Search Order dialogue. Click the Thermo Data Manager button to open the TDM program. Select FileOpen from the TDM menu bar. This opens the Select the library file dialogue shown in Figure 6-1.

.Figure 6-1: Registering The BioFuels Library in TDM 4. 5. 6. Use the Directories list box to navigate to the directory containing the library. Highlight the library in the Files list box, then click OK. The library now is registered and is available for use or modification. Exit TDM to return to PRO/II application.

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COMPONENT DATA KEYWORD SUMMARY 56

Accessing Additional Component Libraries

The format for declaring additional data banks changed to the current form starting with PRO/II version 8.0. Use the full form to identify any other libraries for use within PRO/II software. (the colons are required). PRO/II software now requires databank names in the form: libraryname:databankname in which the databankname contains up to 8 characters. The overall combination of libraryname: databanknameis limited to 256 characters or less. PRO/II software stores the entire libraryname:databankname text string for each data bank.These changes are the result of implementing the Thermodynamic Data Manager (TDM) subsystem in PRO/II software. As an example, the BIOFUELS databank in the BioLib library should be declared in the form: BioLib:BIOFUELS To include a library in the library search order used by PRO/II software, follow these steps. 1. From the PRO/II menu bar, navigate to OptionsSimulation Defaults Library Selection. This opens the PRO/II Library Selection for Components and Thermodynamics dialogue shown in Figure 6-2.

Figure 6-2: Availability of Registered Libraries: Highlight the desired library in the Available System Libraries: list box and click the Include button. PRO/II software now is able to access the library.

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COMPONENT DATA KEYWORD SUMMARY 57

BIOFUELS Component Databank Installed with PRO/II Software

Starting with version 8.3, PRO/II software includes a new library of biofuel components. The initial version includes a minimum amount of data for 49 components that commonly appear in many applications. The BioLib library includes a single databank named BIOFUELS. It is more fully described in the Although the library may be installed, it is not automatically registered by the PRO/II installation program. Register it and use it in the same manner as a user-defined databank, as described above.

User-defined Component Data Libraries

The Thermodynamic Data Manager (TDM) allows users to create and maintain their own (user) libraries. Each library contains one or more databanks of component data. Each library must be registered before PRO/II software can use it. Refer to the (separate) TDM documentation for information about registering libraries.

Non-library Components
Components not found in the PRO/II library may be entered as NONLIBRARY components. The format for entering user components is straightforward, however PRO/II users who do this regularly or need help in estimating unknown required properties should use SIMSCIs Property Data Management functionality present in PRO/II to assist the user in determining all necessary component properties and develop a keyword file segment in PRO/II software ready form.

Petroleum Components
PRO/II software handles petroleum components using industry standard characterization techniques. PRO/II software estimates all required component data given two out of three of molecular weight, boiling point, or gravity. Refer to the Component Data Keyword Manual for instructions on how to enter basic PETROLEUM data, how to change the default characterization procedures, and entering stream assay data.

Solid Components
PRO/II software handles solids with particle size distributions and user-defined attributes. See the Component Data Keyword Manual for information on property data requirements for solid components and associated input format. The Component Data Keyword Manual also defines particle size intervals and GENERAL attributes. It also describes available methods for entering actual solid component attribute values.

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Component Properties
The user may define or override component properties for all components in the simulation. This includes components in the PRO/II software component library, userdefined components, petroleum pseudo-components and solid forming components. The properties include constants (such as molecular weight or critical properties), as well as temperature dependent properties (such as enthalpies in various phase states). Where appropriate, properties may be given on a mole or weight basis. Refer to Chapter 8 of the Component Data Keyword Manual for supplying component properties.

UNIFAC Data
Chapter 9 of the Component Data Keyword Manual discusses the methods for assigning UNIFAC structural groups and van der Waals parameters for pure components. As discussed starting in Section 2.1 and in the PRO/II Reference Manual, UNIFAC provides a means of estimating liquid activity coefficients when actual VLE or LLE data are unavailable.

Input Description Category Heading Statement (required)

COMPONENT DATA The COMPONENT DATA statement has no entries and is required for all PRO/II simulations.

Remaining COMPONENT Data Category Statements

The remaining Component Data Category statements are discussed in the Component Data Keyword Manual. A few additions that changed PRO/II software first appeared in version 8.2 or later. They are highlighted here.

Component Definition
Petroleum Component Characterizations
ASSAY FIT = ALTERNATE (changed in version 9.0 option) CURVEFIT= CURRENT or VER6 or VER8, (changed in version 8.2) KVRECONCILE= TAIL or CURVE, (additional option) FIT=ALTERNATE This option specifies the curve fitting procedure for user-supplied assay data. The default was changed to the ALTERNATE cubic spline method in version 9.0. Previously the default was SPLINE. The ALTERNATE method generally is considered to be an improved version of the SPLINE method. Refer to the ASSAY statement in chapter 6, Petroleum Component Properties, of the Component Keyword Input Manual. for information about all available curve fitting options for assay data. CURVEFIT The options for this entry were first changed in version 8.2 as follows:

Chapter 6

COMPONENT DATA KEYWORD SUMMARY 59

The CURVEFIT entry specifies the method used to determine the end points of petro cuts. There no longer is a default method, so the assay statement now requires the CURVEFIT key word with one of the three available options. If either the keyword or the option is missing, PRO/II software generates an error. When importing a keyword file, PROVISION software displays a dialog and requires the user to specify one of the available options. VER6 This was the only method available prior to PRO/II software version 7.0. It curve-fits the three points at each end of the supplied data, then uses the slope of the curve to determine the end points (0% and 100% points). Introduced in PRO/II software version 7.0 as the IMPROVED method, this was the default in versions 8.0 and 8.1. This option uses a cubic spline to determine the end points (0% and 100% points). A disadvantage of this is that the presence of zero-rate components corrupts the curve fitting. Introduced in PRO/II software version 8.2, this enhances the cubic spline method of VER8 by omitting all components having a zero flow rate.

VER8

CURRENT

Chapter 6 in Volume 1 of the Component Data Keyword Manual discusses the CURFIT options in slightly more detail.

Component Data Comments (optional)

NOTES TEXT= descriptive text The NOTES statement supplies an optional comment about the entire slate of components used in the simulation. Refer to Annotating Objects with Notes in Chapter 3, Input Conventions. TEXT This entry specifies the actual Note. The body of the Note may be specified on multiple lines, but only the first 4096 characters are stored. Additional characters are processed and discarded. Only one comment regarding the component slate is permitted per input file.

Examples
E6-1: An example of the Component Data section containing a NOTE follows. COMPONENT DATA NOTES TEXT= The component slate for this simulation contains & light hydrocarbons. LIBID 1, METHANE/ 2, ETHANE/ 3, IBUTANE/ 4, BUTANE .

Chapter 6

COMPONENT DATA KEYWORD SUMMARY 60

7 REGRESS
PRO/IIs REGRESS feature may be used to produce thermodynamic property binary interaction parameters from experimental or plant phase equilibrium data.

Keyword Summary Data Sets (one statement required, multiple statements allowed)
DATASET SETID=setid, {DESCRIPTION=text*60,} TYPE=VLE or LLE or VLLE or HMIX or GAMMA or PROPERTY, FORMAT=frmkey, {COMPONENTS=cnoi /,} {EXPLICIT_COMPS= cnoi /,} =datid, {PCONST(upres)=value,} {TCONST(utemp)=value,} EXPDATA= val1, val2 {,val3, val4,...} /... , (Property Data) {PRVP(L or S, upres) or PRDENS(L or S, udens, basis) or PRCP(SOL, uCp) or PRENTH(V or L or S, basis) or PRLATENT(uenth, basis) or PRCOND(V or L or S, utcond) or PRVISC(V or L, uvisc) or PRSURF(usurf)} (Property or Equilibrium Data) {TUNIT(utemp)} (Equilibrium Data) {PUNIT(upres) or ENTHUNIT(uenth, basis) or VOLUNIT(uspvol, basis)}

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 7

values given are defaults

REGRESS 61

Analyses (one statement required, multiple allowed)

ANALYSIS ANID=anlsid, {DESCRIPTION=text,} DATAID=datid, (Thermo Set for Equilibrium Data) METHOD=setid{,nparam} (Property Correlation) or CORR=corrno{,cno}, (Equilibrium Data) {ESTIMATE(K or KCAL or KJ or NO) = i,j,{par1}{,{par2},{par3},....}/... (Property Correlation) or CESTIMATE={{par1},{par2},....} & } {AZEOTROPE(M or W, upres, utemp)=i, j, pressure, temp, xi/...,} {MUTUAL(M or W, utemp)=i, j, temp, xiI, xjII /..., } {INFINITE(utemp)=i,j,temp,i,j/..., } {FIX(K or KCAL or KJ or NO)={value},parno{,i,j}/...,} {OBJECTIVE=objno, } {ITER=50, TOLERANCE=.000001, } {VERIFY,}{PRINT=NONE or PART or ALL, } {STORE}

Input Description Data Sets (one statement required, multiple statements allowed)
DATASET SETID=setid, {DESCRIPTION=text*60,} TYPE=VLE or LLE or VLLE or HMIX or GAMMA or PROPERTY, FORMAT=frmkey, {COMPONENTS=cnoi /,} {EXPLICIT_COMPS= cnoi /,} =datid, {PCONST(upres)=value,} {TCONST(utemp)=value,} EXPDATA= val1, val2 {,val3, val4,...} /... , (Property Data) {PRVP(L or S, upres) or PRDENS(L or S, udens, basis) or PRCP(SOL, uCp) or PRENTH(V or L or S, basis) or PRLATENT(uenth, basis) or PRCOND(V or L or S, utcond) or PRVISC(V or L, uvisc) or PRSURF(usurf)} (Property or Equilibrium Data ) {TUNIT(utemp)} (Equilibrium Data) {PUNIT(upres) or ENTHUNIT(uenth, basis) or VOLUNIT(uspvol, basis)}

{ } entries are optional ( ) keyword qualifiers underlined keywords are default.

values given are defaults

Chapter 7

REGRESS 62

There may be an unlimited number of data sets or analyses in any one keyword file. However, each analysis may treat only a single data set. SETID This required entry defines the data set ID. Dated DESCRIPTION TYPE The data set ID, a unique name for the data set, of one to twelve alphanumeric characters.

A textual description of the data set of up to 60 characters. This required entry defines the type of the data in the data set. Possible values are VLE, LLE, VLLE, HMIX, GAMMA and PROPERTY. This required entry defines the format of the data to be supplied.

FORMAT frmkey

Valid entries for this format key are PT (Property-Temperature) for a property correlation, or, for equilibrium data, PTXY, TXX, PTXXY, PXY, PTX, TXY, HTX or TXG. These codes indicate the identity and order of the data in the columns of experimental data (see EXPDATA keyword below). The letters in the equilibrium data codes denote the following data types: P T H X Y G pressure temperature excess enthalpy liquid composition vapor composition gamma (liquid activity coefficient)

COMPONENTS

This optional entry provides the subset of components from the COMPONENT DATA Category of input, present for the given data set. No component designation is necessary for a property correlation; if a component is identified, the component name will be reported with the correlation. For equilibrium-property data sets, the component set will default to the whole set from the COMPONENT DATA Category of input in the absence of this COMPONENTS keyword.

EXPLICIT_COMPS This optional entry specifies the explicit order of composition fractions or activity coefficients appearing in the data set as entered with EXPDATA. This is only applicable to equilibrium data sets. The number of explicit fractions entered can be, but is not required to be, one less than the number of components in the data set (with TXG data, one less is not allowed). When EXPLICIT_COMPS is not present, the number of components for which composition fractions are to be given with EXPDATA defaults to the number of components in the data set, and the component order for EXPDATA is ascending numerical order as in the COMPONENT DATA section.

Chapter 7

REGRESS 63

For the PTXY format, each data point of experimental data would be laid out with EXPDATA as P, T, x6, x3, y6, y3. x2 and y2 would each be calculated by difference. Example: To indicate a ternary system for which only two composition fractions of each type are given, you need to provide the following statements: . COMP=2/3/6, EXPL= 6/3 & ... PCONST or TCONST PCONST or TCONST sets temperature or pressure to a constant value for every point of the data set. When one of these keywords is used, the corresponding data column is eliminated from the experimental data to be entered with EXPDATA. This entry provides the experimental data. Data must be entered in tabular form, with slashes separating the rows of data.

EXPDATA

val1, val2 {,val3, val4,...} /...

The columns are in the order of the corresponding symbol. If data are supplied, at least two data points must be provided. Property type PRVP(phase, upres) Vapor pressure PRDENS Density PRCP Heat capacity PRENTH Enthalpy PRLATENT Latent heat PRCOND Thermal conductivity PRVISC Viscosity PRSURF Surface tension TUNIT TUNIT is used to identify units for temperatures entered in EXPDATA. The default is the system temperature in-units. The units specified here are also used in all tables of the report. For Equilibrium Data and Excess Property regressions, the correlation temperature unit is always the SimSci internal unit, Kelvin. For Property Correlation regressions, however, the correlation temperature unit is influenced by the TUNIT specification. Certain correlation types, such as a polynomial, use the temperature in the units given with TUNIT. Other types, such as those involving ln(T) or 1/T terms, use the corresponding absolute temperature, i.e., K for TUNIT C or K, and R for TUNIT F or R. PUNIT(upres) or ENTHUNIT (uenth, basis) These keywords are used for specifying units for pressure or enthalpy data entered with EXPDATA for Equilibrium Data regressions. The defaults are the system in-units. With enthalpies, only the molar basis is allowed.

Chapter 7

REGRESS 64

Analyses (one statement required, multiple allowed)

ANALYSIS ANID=anlsid, {DESCRIPTION=text,} DATAID=datid, (Thermo Set for Equilibrium Data) METHOD=setid{,nparam} (Property Correlation) or CORR=corrno{,cno}, (Equilibrium Data) {ESTIMATE(K or KCAL or KJ or NO) = i,j,{par1}{,{par2},{par3},....}/... (Property Correlation) or CESTIMATE={{par1},{par2},....} & } {AZEOTROPE(M or W, upres, utemp)= i, j, pressure, temp, xi /...,} {MUTUAL(M or W, utemp)=i, j, temp, xiI, xjII /..., } {INFINITE(utemp)=i,j,temp,i,j/..., } {FIX(K or KCAL or KJ or NO)={value},parno{,i,j}/...,} {OBJECTIVE=objno, } {ITER=50, TOLERANCE=.000001, } {VERIFY,}{PRINT=NONE or PART or ALL, }{STORE} Keywords ANID, DATAID and either METHOD or CORR are required. All others are optional. ANID This required entry defines the analysis id. Anlsid DESCRIPTION DATAID The analysis ID, anlsid, is a unique name for the analysis, one to twelve alphanumeric characters.

A textual description of the data set of up to 60 characters. This required entry defines which data set will be used in the preset example. datid The dataset that corresponds to the desired SETID entry in the DATASET statement.

METHOD

For equilibrium data or excess property regressions, the model to be fitted is identified in the Thermodynamic Data section of the input file, where it is part of a thermo set. Any model with binary parameters may be treated (see the Component Data Keyword Manual, chapters 4 and 5). METHOD identifies which thermo set, of possibly several, is to be used for the present regression analysis. If the model is NRTL or UNIQUAC, there is a choice of number of parameters. Choices other than the default are given on the METHOD statement with nparam.

Model NRTL UNIQUAC

Possible Number of Parameters 3, 5, 6, 8 2, 4

Default Number 5 2

Chapter 7

REGRESS 65

CORR

With regressions for Property Correlations, CORR enables input of the correlation number. Possible values are given in Table 17.5 of the PRO/II Keyword Manual. Those correlations which involve critical properties or the boiling point will require specification of the component number, cno. If the input file involves only a single component, cno will default to 1. ESTIMATE is used for input values, usually initial estimates, for the binary parameters of models for Equilibrium Data or Excess Property regressions. Values for each i,j binary pair, where i and j are component numbers, are separated by slashes.

ESTIMATE(K or KCAL or KJ or NODIME)

i,j,{par1} {,{par2}, {par3},....}/...

The number of parameters given for a particular binary pair has no effect on the number of parameters used per binary pair, this is a set value for the model or has been specified with the METHOD statement. All parameters for which (1) the value is missing or zero on the ESTIMATE statement, and for which (2) an initial estimate is not to be calculated from azeotrope, mutual solubility, or infinite-dilution activity coefficient data, and for which (3) the value is not fixed (see FIX below), will be estimated together by the SimSci nonlinear least squares algorithm (NONLN) in a preliminary initial estimation step. The FIX specification cannot be changed between the preliminary initial estimation step and the main regression procedure. Note that parameter values may be entered on either the ESTIMATE or the FIX statement. CESTIMATE CESTIMATE is used with Property Correlation regressions, both to indicate the number of correlation parameters to use and also to enter parameter values. {{par1}, {par2}, ....} & } The number of parameters given with CESTIMATE will be taken as the number of correlation parameters to use.

If a CESTIMATE statement is not present, the maximum number of parameters for the particular correlation type will be used. If the parameter value is missing on the CESTIMATE statement (blanks or nothing between commas), the parameter will be given an initial value of zero. If the last parameter value is missing, a final comma is required. All parameters for which the value is not fixed (see FIX below), will be taken as initial estimates. There is no preliminary initial estimation step. Note that parameter values may be entered on either the CESTIMATE or the FIX statement.

Chapter 7

REGRESS 66

AZEOTROPE (basis, upres, utemp) or MUTUAL(basis, utemp) or INFINITE(utemp)

REGRESS may calculate initial estimates for the liquid-activity (LACT) model parameters for a given binary i,j pair from data entered for the composition of a homogeneous azeotrope, for mutual solubilities in a liquid-liquid system, or for infinite-dilution activity coefficients. The keyword input for this is identical to that described in chapter 5 of the Component Data Keyword Manual for each of the various LACT methods. These initial parameter estimates will not be affected by any preliminary initial estimation step by the SIMSCI NONLN procedure (see ESTIMATE above). Any of parameter estimates from AZEOTROPE, MUTUAL or INFINITE may be fixed during the main regression calculation (see FIX below).

FIX(K or KCAL or KJ or NODIME)

FIX specifies which model parameters are to be held unchanged during the regression calculations. It may also be used to enter parameter values. Data entry is based on the parameter number parno. In the case of binary parameters, parno is the ordinal parameter number for the given binary pair. The default for the binary pair i,j specification is all binary pairs.

OBJECTIVE

OBJECTIVE is used to specify the objective function to be minimized in the regression. The statement is necessary only when there are alternative objective functions available (at present, only for Property Correlations or for PTXY data) and the user makes other than the default choice. The available objective function forms are listed as equations 71 through 7-11. Table 7.1 lists the identifiers of these forms.

S = ( Proplexpt Proplcalc ) 2
i =1

(7-1)

S = (1.0 Proplcalc / Proplexpt ) 2

i =1

(7-2)

S = (1.0 Proplcalc / Proplexpt ) 2

i =1

(7-3)

Chapter 7

REGRESS 67

S =
i =1

NOC

j =1

Yijcalc 1.0 Yijexpt

2

(7-4)

S =
i =1

NOC j =1

Yijcalc 1.0 = Yijexpt

P +1.0 lcalc Plexpt

2

(7-5)

S =
i =1

NOC

j =1

K ijcalc 1.0 = K ijexpt

(7-6)

S =
i =1

NOC

j =1

K Dijcalc 1.0 = K Dijexpt

(7-7)

S =
i =1

NOC

j =1

K ijcalc 1.0 = K ijexpt

K ijcalc +1.0 = K ijexpt

N

K Dijcalc +1.0 = K Dijexpt

(7-8)

S = ( H iexpt H icalc ) 2
i =1

(7-9)

S = (Viexpt Vicalc ) 2
i =1

(7-10)

S =
i =1

NOC

j =1

ijcalc 1.0 = ijexpt

(7-11)

The objective functions available for each data format are listed in Table 7-1.

Chapter 7

REGRESS 68

Table 7-1: Objective Function and Data Formats Data Type Property Correlation Property Equilibrium Data VLE PTX PXY PTXY 3 4 4 5 (default) 6 7 8 11 PT 1 2 (default) Data Format Objective Function

LLE VLLE GAMMA Excess Property HMIX VMIX*

TXX PTXXY TXG

HTX VTX

9 10

* Data type VMIX is not yet implemented in PRO/II software

ITER

Maximum number of iterations allowed before the regression is terminated. The default is 50. The ITER limit applies to each separate call to the NONLN or ODR routines.

TOLERANCE

The value to which the objective function must be reduced before the regression problem is considered solved. The default is 0.000001.

VERIFY

VERIFY specifies that the model evaluation using the initial parameter values is to be reported. No regression calculations will be performed other than initial parameter calculations from azeotrope, mutual solubility, or infinite-dilution activity coefficient data.

PRINT

PRINT controls the amount of information in the calculation history.

Chapter 7

REGRESS 69

The PART option, which is the default, produces a table of parameter and objective-function progress during NONLN calculations, and a table of objective-function progress during ODR calculations. The ALL option produces the maximum information available. STORE When STORE is specified, the parameter values resulting from REGRESS will be stored with the other thermo set information for use in a subsequent flowsheet simulation (specified in the same keyword input file).

Chapter 7

REGRESS 70

8 Thermodynamic Keyword Summary

Keyword Summary
This section provides only a summary of the options available in the Thermodynamic Data Category. Detailed documentation, along with examples of common usage of all the thermodynamic features, is contained in a separate document, the Thermodynamic Data Keyword Manual. Unless noted otherwise, sections referenced in this chapter refer to sections in that manual.

Heading Statement (required)

THERMODYNAMIC DATA

The METHOD Statement (required)

Selecting a Predefined System of Methods
METHOD SYSTEM(VLE or VLLE)= option, {SET=setid, DEFAULT}, {KVALUE(SLE)= option}, {L1KEY= i and L2KEY= j}, {KVALUE(VLE or LLE or VLLE)=option, {MEOH=ON or OFF} ENTHALPY=option, DENSITY=option, ENTROPY=option}, {RVPMETHOD}, {TVPMETHOD} {PHI= option}, {HENRY} or TRANSPORT= NONE TRANSPORT= PURE or NONE or PETRO or TRAPP or TACITE or U1 or U2 or U3 or U4 or U5 property(qualifier)=method} (Special Properties Volume II, Chapter 8)

Selecting Individual Methods

METHOD SET= setid, {DEFAULT}, KVALUE(VLE)= option, {KVALUE(SLE)=option}, {KVALUE(LLE)= option}, {L1KEY= i and L2KEY= j}, {PHI= option}, {HENRY}, {MEOH=ON or OFF} or KVALUE(VLLE)= option, {L1KEY= i and L2KEY= j}, {KVALUE(SLE)= option}, {PHI= option}, {HENRY}, ENTHALPY(VL)= option ENTHALPY(V)= option and ENTHALPY(L)= option,
values given are defaults

or

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 8

THERMODYNAMIC DATA KEYWORD SUMMARY 71

DENSITY(VL)= option or DENSITY (V)= option and DENSITY (L)= option, ENTROPY(VL)= NONE or ENTROPY(V)= option and ENTROPY(L)= option, {RVPMETHOD}, {TVPMETHOD}, TRANSPORT= NONE or TRANSPORT=PURE or PETRO or TRAPP or TACITE or U1 or U2 or U3 or U4 or U5 or VISCOSITY(VL)= NONE or VISCOSITY(VL)= PURE or PETRO or TRAPP or U1 or U2 or U3 or U4 or U5 or VISCOSITY(V)= PURE or PETRO or TRAPP or BW or U1 or U2 or U3 or U4 or U5 and/or VISCOSITY(L)= PURE or PETRO or TRAPP or SIMSCI or API or KVIS or LBC or TWUB or APIT or HEAVY or TWOE or MWOE or LWOE or STWOE or SMWOE or SLWOE or U1 or U2 or U3 or U4 or U5 and/or CONDUCTIVITY(VL)=NONE or CONDUCTIVITY(VL)=PURE or PETRO or TRAPP or U1 or U2 or U3 or U4 or U5 or CONDUCTIVITY(V)= PURE or PETRO or TRAPP or U1 or U2 or U3 or U4 or U5 and/or CONDUCTIVITY(L)= PURE or PETRO or TRAPP or LATINI or 8API or API96 or API96H or NBS or U1 or U2 or U3 or U4 or U5 and/or SURFACE= PURE or PETRO or PARACHOR or API82 or APIH or U1 or U2 or U3 or U4 or U5 and/or DIFFUSIVITY (L) = NONE or DIFFUSIVITY(L)=WILKE or DIFDATA

Chapter 8

THERMODYNAMIC DATA KEYWORD SUMMARY 72

Method-Specific Water Options (Volume II: Chapter 1)

WATER DECANT= ON or OFF, {GPSA}, SOLUBILITY= SIMSCI or EXTSIMSCI or KEROSENE or EOS or LUBE or NAPH or APIKERO or PARA or GASO or JP3 or JP4 PROPERTY= IF97 or STEAM or SATURATED ENTHALPY= PROPMETHOD or USER

Property Statements (optional)

Vapor-Liquid Equilibrium Options (optional)
KVALUE(VLE) POYNTING= OFF or ON, MOLVOL= STANDARD or RACKETT or RCK2 or LIBRARY, {BANK= SIMSCI or ALCOHOL or GLYCOL or NONE or bankid} or {BANK=PROII_9.0:SIMSCI, PROII_9.0:ALCOHOL, PROII_9.0:GLYCOL, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} AZEOTROPE= SIMSCI or NONE or bankid {WRITE= fileid} FILL = NONE or GAO or GOR or CPHC or UNIFAC or CIUNIFAC or UFT1, etc., {ALPHA= ACENTRIC or SIMSCI or bankid} or or FILL=PR, and ALPHA=ACEN {BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} (default depends on method) <optional data statements> ... Only the STANDARD option is available for molar liquid volume (MOLVOL) calculations when the WILSON K-value method is selected. With METHOD SYSTEM=PRH, the KVAL(VLE) statement allows only the form: KVAL(VLE) ALPHA=ACEN, FILL=PR The ALPHA=ACEN entry is required with FILL=PR to ensure that the fill calculations use the same alpha formulation as the base PR method, since by default the PRH method uses ALPHA=SIMSCI.

Liquid-Liquid Equilibrium Options (optional)

KVALUE(LLE) {BANK= SIMSCI or ALCOHOL or GLYCOL or NONE or bankid} or { BANK=PROII_9.0:SIMSCI, PROII_9.0:ALCOHOL, PROII_9.0:GLYCOL LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} FILL= NONE or UNIFAC or CIUNIFAC or UFT1 or REGULAR or FLORY, AZEOTROPE= SIMSCI or NONE or bankid {WRITE= fileid} {ALPHA= ACENTRIC or SIMSCI or bankid} or
{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 8 values given are defaults

THERMODYNAMIC DATA KEYWORD SUMMARY 73

{BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} (default depends on method) <optional data statements> ... PRO II supports a library:databank name of up to 256 characters. The databank name may have 8 characters and the combination of libraryname: databankname must be 256 characters or less. The full libraryname:databank text string is stored in the PRO/II database.

Solid-Liquid Equilibrium Options (optional Volume II: Chapter.7)

KVALUE(SLE) FILL=VANTHOFF or ONE or FREE SOLUTE i, j, ..... SOLDATA(utemp) i, l, c1, c2, c3, / ...

Diffusivity Options (optional - Chapter.7)

DIFFUSIVITY(L) DIFDATA (utemp) i, j, c1, c2, c3 / ...

Vapor Fugacity Options (optional - Volume II :Chapter.6, pg II-6.68 to ii-6-76)

PHI {BANK= SIMSCI or NONE or bankid} or { BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, DIPPR, bankid...} {ALPHA= ACENTRIC or SIMSCI or bankid} or BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} <optional data statements> ...

Henry's Law Options (optional - Volume II :Chapter.6, page II-6-62)

HENRY {BANK= SIMSCI or NONE or bankid} or { BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} SOLUTE i, j, ... HENDATA(upres, utemp) i, l, c1, c2, c3, c4 / ...

Density Options (optional)

DENSITY(VL) {BANK= SIMSCI or NONE or bankid} or { BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} {ALPHA= ACENTRIC or SIMSCI or bankid} or {BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} or DENSITY(V) {BANK= SIMSCI or NONE or bankid} or {BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} {ALPHA=ACENTRIC or SIMSCI or bankid} or

Chapter 8

THERMODYNAMIC DATA KEYWORD SUMMARY 74

{BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} and/or DENSITY(L) {BANK= SIMSCI or NONE or bankid} or {BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, DIPPR, bankid...} {ALPHA= ACENTRIC or SIMSCI or bankid} or {BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} <optional data statements> ...

Enthalpy Options (optional)

ENTHALPY(VL) {BANK= SIMSCI or NONE or bankid,} or {BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} {ALPHA=ACENTRIC or SIMSCI or bankid} or {BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} HMIX= IDEAL or GAMMA or RK1 or RK2 {BANK= SIMSCI or NONE or bankid,} or {BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} {ALPHA=ACENTRIC or SIMSCI or bankid} or {BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} {BANK= SIMSCI or NONE or bankid,} or {BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} {ALPHA=ACENTRIC or SIMSCI or bankid} or {BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} HMIX= IDEAL or GAMMA or RK1 or RK2

or ENTHALPY(V)

and/or ENTHALPY(L)

<optional data statements> ...

Entropy Options (optional)

{ENTROPY(VL) BANK= SIMSCI or NONE or bankid} or { BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} {ALPHA=ACENTRIC or SIMSCI or bankid} or { BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} or {ENTROPY(V) BANK= SIMSCI or NONE or bankid} or { BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} {ALPHA= ACENTRIC or SIMSCI or bankid} or { BANK=PROII_9.0:SIMSCI,

Chapter 8

THERMODYNAMIC DATA KEYWORD SUMMARY 75

LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} and/or {ENTROPY(L) BANK= SIMSCI or NONE or bankid} or { BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} {ALPHA= ACENTRIC or SIMSCI or bankid} or { BANK=PROII_9.0:SIMSCI, LIBRARY1:USER1, LIBRARY1:USER2, LIBRARY1:bankid...} <optional data statements> ...

User-Supplied K-value Data (optional Volume II: page II-3-32)

(Use with KVALUE statements) KVALUE(VLE or LLE) KDATA CORR=icorr, LN or LOG or EXPFAC=ipos, PREF(upres)=value DATA=i, tmax, tmin, c1, ...c8/ ... TABU=t1, t2, .../ i, p1, p2, .../ ..., PREF(upres)=value

or KDATA Binary Interaction Data (optional) (Use with KVALUE, PHI, DENSITY, ENTHALPY, or ENTROPY statements)

BWRS Equation Of State Data (optional - Volume II: Ch. 4, pg II-4-33)

BWRS i, j, kij / ...

HEXAMER Equation of State Data (optional Vol. II: Ch. 4, pg II-4-33)

HEXA(K or R) i, j, kija, kija, kijb, kjib, kijc, kjic, cij, cii / ...

LKP Equation Of State Data (optional - Volume II: Chapter 4, pg II-4-41)

LKP i, j, kij / ...

Hayden-O'Connell Data (optional - Volume II: Chapter 6, pg II-6-68)

(For vapor fugacity, vapor density, vapor enthalpy, and vapor entropy) HOCV i, i, nii / i, j, nij/ ...

Truncated Virial Data (optional - Volume II: Chapter 6, pg II-6-72)

(For vapor fugacity) TVIRIAL i, i

IDIMER Data (optional - Volume II: Chapter 6, pg II-6-76)

(For vapor fugacity, vapor density, vapor enthalpy and vapor entropy)

Chapter 8

THERMODYNAMIC DATA KEYWORD SUMMARY 76

IDIMER

i, i, Aii, Bii/ i, j, Aij, Bij/ ...

Redlich-Kister Excess Properties Data (optional - Volume II: pg II-6-80)

(Currently for heat of mixing only) RK1(K or KCAL or KJ) i, j, aij, bij, cij, dij, eij, fij, gij, hij, / ... or RK2(K or KCAL or KJ) i, j, aij, bij, cij, dij, eij, fij, gij, hij, / ...

Soave-Redlich-Kwong or Peng-Robinson Equation of State Interaction Parameters (optional - Volume II: Chap. 4 )
SRK(K or R) or PR(K or R) or SRKKD(K or R) or SRKP(K or R) or PRP(K or R) or SRKM(K or R) or PRM(K or R) or i, j, kija, kijb, kijc / ...

i, j, kija, kijb, kijc / ... i, j, kija, kjia, kijb, kjib, kijc, kjic / ...

i, j, kija, kjia, kijb, kjib, kijc, kjic cij, cji / ...

SRKH(K or KCAL or KJ) or PRH(K or KCAL or KJ) or SRKS(K or R)

i, j, aij, bij, cij, aji, bji, cji, ij, ij / ...

i, j, kija, kjia, kijb, kjib, kijc, kjic cij, cji / ...

Liquid Phase Activity Binary Interaction Data (Vol. II: Chap.6)

NRTL Data (optional Volume II, Chapter 6, page II-6-2)
NRTL3(K or KCAL or KJ) or NRTL(K or KCAL or KJ) or NRTL6(K or KCAL or KJ) or NRTL8 (K or KCAL or KJ) i, j, bij, bji, ij, / ... i, j, aij, bij, aji, bji, ij, / ... i, j, aij, bij, aji, bji, ij, ij / ... i, j, aij, bij, cij, aji, bji, cji, ij, ij / ...

UNIQUAC Data (optional - Volume II, Chapter 6, page II-6-7)

UNIQUAC(K or KCAL or KJ) i, j, aij, aji / ... and/or UNIQ4(K or KCAL or KJ) i, j, aij, aji, bij, bji / ...

Chapter 8

THERMODYNAMIC DATA KEYWORD SUMMARY 77

Wilson Data (optional - Volume II, Chapter 6, page II-6-31)

WILSON(K or KCAL or KJ or NODIME) i, j, aij, aji / ...

Van Laar Data (optional - Volume II, Chapter 6, page II-6-36)

VANLAAR i, j, aij, aji / ...

Margules Data (optional - Volume II, Chapter 6, page II-6-42)

MARGULES i, j, aij, aji, dij, / ...

Flory-Huggins Data (optional Volume II, Chapter 6, page II-6-50)

FLORY i, j,

ij

/ ...

Other Binary Data For Liquid Activity Methods (Vol. II: Chap. 1)
(For use with liquid activity methods, such as all forms of NRTL, UNIQUAC, Wilson, van Laar, and the Margules methods.) AZEOTROPE(basis, upres, utemp) INFINITE(utemp) i, j, temp, i, j, pressure, temp, xi / ...

i , j
/ ...

/ ...

MUTUAL(basis, utemp) i, j, temp, IDEAL i, j / ...

xill , x ll j

Henry's Law Data (optional Volume II :Chapter 1)

SOLUTE i, {j ...} i, l, c1, c2, c3, c4 / ... HENDATA(pres, temp)

UNIFAC Group Contribution Data (optional Volume II, Chapter 6, pg II-6-15)

(For K-value calculations only) UNIFAC(K or KCAL or KJ) l, k, Alk, Akl / ... UNIFT1(K) l, k, alk, akl, blk, bkl, clk, ckl / ... or UNIFT2(K) or UNIFT3(K) l, k, alk, akl, blk, bkl, clk, ckl / ... UNFV(K or KCAL or KJ) l, k, alk, akl / ... l, k, alk, akl, blk, bkl, clk, ckl / ...

UNIWAALS Modified Group Contribution Interaction Data (Vol. II, Chap 4)

UNIFT1(K) l, k, alk, akl, blk, bkl, clk, ckl / ... UNIFAC(K or KCAL or KJ) l, k, Alk, Akl / ...

Chapter 8

THERMODYNAMIC DATA KEYWORD SUMMARY 78

Pure Component Alpha Formulations (optional Volume II :Chapter 4)

(Used with PR, SRK, or UNIWAALS methods) PA01 or SA01 or VA01 PA02 or SA02 or VA02 PA03 or SA03 or VA03 PA04 or SA04 or VA04 PA05 or SA05 or VA05 PA06 or SA06 or VA06 PA07 or SA07 or VA07 PA08 or SA08 or VA08 PA09 or SA09 or VA09 PA10 or SA10 or VA10 PA11 or SA11 or VA11 i, c1 / ... i, c1, c2, c3 / ... i, c1, c2 / ... i, c1, c2 / ... i, c1, c2 / ... i, c1, c2, c3 / ... i, c1 / ... i, c1, c2, c3 / ... i, c1, c2, c3 / ... i, c1, c2 / ... i, c1, c2 / ...

User Supplied Woelflin Liquid Viscosity Data (optional Vol. II : Chap. 8)

(Only for VISCOSITY(L)= TWOE, STWOE, MWOE, SMWOE, LWOE or SLOWE) VISCOSITY(L) INVERSION value (range 0.0 through 100.0) RATIO valuect1, wfval1 { / valuect2, wfval2 / ... / valuectn, wfvaln } valuect = cut point fraction, wfval = fraction water st cut point

Special Property Methods Data (optional Volume II : Chapter 8)

property(qualifier) {GAMMA=value, REFINDEX=value, REFVALUE(uprop)=value}, {NCFILL=ncfill}, {NCBLEND=ncblend} DATA(uprop) i,datvalue/... INDEX i, indvalue/ ...

Method-Specific Pure Component Data (optional Volume II :Chap 9)

TC(utemp) i, value/... PC(upres) i, value/... VC(uSpVo, M or WT) i, value/... ZC i, value/... ACENTRIC i, value/... NBP(utemp) i, value/... MOLVOL(uSpVo, M or WT) i, value/... DIPOLE(udipo) i, value/... RADIUS(uleng) i, value/... SOLUPARA i, value/... RACKETT i, value/... WDELT i, value/...

Chapter 8

THERMODYNAMIC DATA KEYWORD SUMMARY 79

PARACHOR i, value/... PENELOUX(uSpVo) i, value/...

User-Added Subroutine Data (optional Vol. II: Chap. 5, pg. II-5-29)

(See the PRO/II Data Transfer and User-Added Subroutines Users Guide.) UDATA i, value / ...

Thermodynamic Method Annotation Notes (optional)

NOTES TEXT=Notes Line

The NOTES statement supplies optional comments for any of your thermodynamic methods. Refer to Annotating Objects with Notes in chapter 3, Input Conventions. TEXT This entry specifies the actual Note. The body of the Note may extend over multiple lines, but only the first 4096 characters are stored. Additional characters are processed and discarded. This statement must appear after the METHOD statement of the thermodynamic set being annotated.

Examples
E8-1: Demonstration of the FILL option This example demonstrates using a FILL option to include binary Kij data when using the SRK cubic equation of state to compute K values. FILL options available when using a liquid activity method are different from the options available for cubic equations of state. Refer to the Thermodynamic Data Keyword Manual for an extensive discussion of all the FILL options available for use in thermodynamic METHOD sets. (FILL options for component data are described in the Component Data Keyword Manual.)
THERMODYNAMIC DATA METHOD SYSTEM = SRK KVALUE FILL=GAO

E8-2: Thermodynamic Data sections with NOTES

THERMODYNAMIC DATA METHOD SYSTEM = PR, DENS(L) = LK, SET = DEFAULT NOTES TEXT = This is the default thermodynamic set for the & simulation.

Chapter 8

THERMODYNAMIC DATA KEYWORD SUMMARY 80

METHOD SYSTEM = SRK, SET = BVLE NOTES TEXT = Additional thermodynamic set for use with BVLE unit 1 && BVLE unit 2.

Note the final ampersands (&) at the end of the lines are continuation marks not included as part of the note. The next-to-last ampersand in BVLE unit 1 && BVLE unit 2 is part of the note because it does not appear as the last character on the line of text. The stored note reads: Additional thermodynamic set for use with BVLE unit 1 & BVLE unit 2. E8-3: User-Supplied Data for Woelflin Liquid Viscosity of an Emulsion Woelflin correlations calculate the liquid viscosity of water-brine emulsions. The implementation in PRO/II software includes a standard set of all required water fraction data. As an alternative, users may supply their own data to replace the built-in values. First declare a Woelflin correlation for the liquid viscosity on the METHOD statement. Add Woelflin data statements following the METHOD statement. The partial input shown below demonstrates the correct usage of the keyword statements. THERMODYNAMIC DATA METHOD SYSTEM(VLLE)=SRKM, TRANSPORT=PETR, & VISCOSITY(L)=TWOELF, SET=SET01 VISCOSITY(L) INVERSION 0.8 RATIO 1,0/1,0.1/2,0.2/5,0.3/12,0.4/30,0.8

Chapter 8

THERMODYNAMIC DATA KEYWORD SUMMARY 81

9 Stream Data
Keyword Summary Category Heading (required)
STREAM DATA

Streams Defined with Pure Components (optional Section 9.1)

(For COLUMN feeds, pressure defaults to feed tray pressure) PROPERTY STREAM=sid, {NAME=text}, {SET=setid} (Temperature and pressure fixed) TEMP(utemp)=value and PRESSURE(upres)=value, {PHASE= M or V or L} or (Phase fixed) TEMP(utemp)= value or PRESSURE(upres)=value, PHASE=L or V or LFRAC(basis)= value, COMPOSITION(basis)=i, value/..., { NORMALIZE } { RATE(basis, urate)=value, or RATE( LV or GV, urate, ASTD) }

Streams With Assay Data (optional Section 9.2) Overall Stream State (required)
(For COLUMN feeds, PRESSURE defaults to feed tray pressure) PROPERTY STREAM= sid, RATE(WT or LV, urate)= value, ASSAY= LV or WT, {BLEND=name or XBLEND=name}, {NAME=text}, (Temperature and pressure fixed) TEMP(utemp)=value and PRESSURE(upres)=value, PHASE= M or V or L, or (Phase fixed) TEMP(utemp)= value or PRESSURE(upres)=value, PHASE=L or V or LFRAC(LV or WT)= value

Distillation Data (required)

D86 DATA= pct, value / pct, value / ..., {TEMP= K or C or R or F, STREAM=sid}, PRESSURE(MMHG)=760.0, {CRACKING}
values given are defaults

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 9

STREAM DATA 83

or TBP or DATA= pct, value / pct, value/ ..., D1160 {TEMP= K or C or R or F, STREAM=sid}, {PRESSURE(MMHG)= 760.0}, or D2887 DATA= pct, value / pct, value / ..., {TEMP= K or C or R or F, STREAM= sid}

Gravity Data (required)

Standard liquid gravity measured at 60 F (15.5 C). API or AVERAGE= value, {STREAM= sid}, SPGR or {DATA= pct, value / pct, value / pct, value / ...} WATSONK

Molecular Weight (optional)

MW DATA= pct, value / pct, value / pct, value / ..., {AVERAGE= value, STREAM= sid}

Light ends Data (optional)

LIGHTEND COMPOSITION (M or WT or LV or GV)= i, value/ ..., {RATE (M or WT or LV or GV)= value or FRACTION(WT or LV)= value or PERCENT(WT or LV)= value or MATCH or NOMATCH}, {STREAM= sid, NORMALIZE}

Special Property Data (optional)

property {STREAM=sid}, AVERAGE=value, and/or DATA(qualifier)=pct, value/... The special refinery properties that may be given in the Stream Data Category are listed in Table 9.2-2. Additionally, the Thermodynamic Data set must declare a method for calculating each special property. Refer to the sections that discuss Special Properties in the Thermodynamic Data Keyword Manual.

SPROP(i) {STREAM=sid}, AVERAGE=value, and/or DATA=pct, value/... KVIS {STREAM=sid},

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 9 values given are defaults

STREAM DATA 84

{TEMP(utemp)=t1,t2}, AVERAGE(ukvis)=value , value, and/or DATA(utemp, ukvis)= t1, t2 / pct, valuet1, valuet2 / pct, value t1,value t2/... See the KVRECONCILE option on the ASSAY statement in chapter 6, Component Data for selecting the method for computing the end points of the KVIS curves. The SPROP qualifier is any integer from 1 to 9999. The number of SPROP statements given for any one problem must be 60 or less.

Streams That Reference Other Streams (optional Section 9.3)

PROPERTY STREAM= sid, REFSTREAM= sid, {NAME= text}, {TEMP(utemp)= value, PRESSURE(upres)= value}, { RATE(M or WT, urate)= value or RATE(LV or GV, urate, {ASTD}) }

Stream Solids (optional Section 9.4)

Solids Rate and Composition SOLID COMPOSITION(WT or M)= i, value / ..., {RATE(WT or M)= value, STREAM= sid, NORMALIZE} Solids Particle Size Distribution PSD COMPONENT= i, j, DATA= value, value, ..., {STREAM= sid}

Solids GENERAL Attributes GENERAL COMPONENT= i, j, DATA= value, ..., {STREAM= sid}

Naming Streams (optional Section 9.5)

NAME sid, name1, {name2, name3} / ...

Industry Specific/User-Defined Stream Printout Requests

(optional Comp & Thermo Section 9.5)
OUTPUT FORMAT=GAS, CHEMICAL, REFINE, PROPLIST, MATERIAL, SHORTPROP, STREAMSUMM, DRYSTREAMSUMM, COMPMOLAR, FREEWATERPROP, DRYREFINERY, COMPWEIGHT, format-id, {NSTREAM= no, DESCRIPTION= text}, {STREAMS= ALL or STREAMS= sid, SPTP=ON/OFF, ...}

Chapter 9

STREAM DATA 85

User-Defined Output Formats (conditional Section 9.5)

FORMAT ID=format-id, {TITLE=text, SID, NAME, NUMBERING=SEQUENCE or COMP or NONE, PAGE, LINE, PHASE, LINK, DOUBLINE, THERMO, TEXT, WET or DRY, STD, NML, XSI, TOTAL or LIQUID or VAPOR or SOLID or AQUEOUS, TEMPERATURE(utemp), PRESSURE(upres), RATE(urate {, ASTD}), ARATE(LV or GV or M or WT), SRATE (urate, MMG), CRATE(urate, i, j), SCRATE( ulvrate or ugvrate, I, j) CPCT(upct, M or WT or LV or GV, i, j), CFRAC(ufrac, M or WT or LV or GV, i, j), FWPCT(upct, M or WT or LV), FWFRAC(ufrac, M or WT or LV), TWPCT(upct, M or WT or LV), TWFRAC(ufrac, M or WT or LV), HCWPCT(M or WT or LV), HCWFRAC(M or WT or LV), FWTH(uduty), FWENTHALPY(M or WT, uenth), FWET(M or WT, uentro), LRATE(urate, i, j)=name, LPCT(upct, M or WT or LV), LFRAC(ufrac, M or WT or LV), VFRACTION(ufrac, M or W ), SFRACTION(ufrac, M), ENTHALPY(M or WT, uenth), HTOTAL (uduty), ENTROPY(M or WT, uentro), STOTAL(uenth, utemp), DENSITY(uLdens), SDENSITY(LV or GV, uLdens {, ASTD}), API, SPGR(WATER or AIR), TBP, TBPWT, TBP10, D86, D86C, D1160, D1078, D1580, D2887, TC(utemp), PC(upres), VC, ZC, TR, PR, VR, ACENTRIC, WATSONK, ZFACTOR, ZKVA, NMWS(WT), TOTS(WT), NMWH(WT, uenth), NBP(utemp, M or WT or LV), ABP(utemp, M or WT or LV), BPAT(upres), BTAP(utemp), DPAT(upres), DTAP(utemp), MW, CP(uCp, M or WT), CV(uCp, M or WT), CPRATIO, TCOND(ucond), VISCOSITY(uvisc), KVIS(utemp), SURFACE(usurf), 1 RVP(basis), TVP(upres), sproperty (qualifier), GHV(uenergy, uvapv), LHV(uenergy, uvapvol), C3PLUS, C2PLUS, PH, IONSTRENGTH}

All special refinery properties may be defined in the stream output format. See Table 9.5-3.

General Information
The STREAM DATA section of input sets the stream identification, component flow rate, and thermal condition of each external stream that feeds into the flowsheet. Optionally, the user may supply initial estimates for recycle streams, assign a name to any stream in the flowsheet, and request additional reports of stream results.

Chapter 9

STREAM DATA 86

Stream Identification For identification purposes, each stream definition must include an identification label, or sid, containing up to 12 alphanumeric characters. The stream label must be unique. Assigning the same sid to two or more streams produces an input error. The user also may supply an optional name, containing up to 40 characters, for each stream in the flow sheet. The stream name is purely descriptive, not necessarily unique, and may include embedded blanks. Up to 40 characters are allowed for Stream names, if the user does not enter any comma delimiters in the name. Stream Component Flowrates There are several ways to define a stream composition and flow rate: (1) define the composition with defined components, (2) supply assay data, or (3) reference another stream. Subsequent sections of this manual describe each method in detail. See Section 9.1 for a description of defining composition streams, Section 9.2 for assay streams, and Section 9.3 for details about referencing one stream to another. Information about solids-forming components appears in Section 9.4. All of the methods for defining streams use a consistent set of input conventions. The remainder of this section describes conventions and features that are common to all these methods. Stream Thermal Conditions Table9-1 describes the available PROPERTY statement thermal condition specifications in terms of the required keyword entries. Table 9-1 Definition of Stream Thermal Data Required Entries Fixed Thermal States Pressure, Temperature Temperature, Bubble pt. Pressure, Bubble point Temperature, Dew point Pressure, Dew point Temperature, Liq. Fraction Pressure, Liq. fraction
C D E F - Calculated by PRO/I - Defined by PHASE entry - Optional estimate - Defined by LFRAC entry

TEMP R R C R C R E
L M R V

PRESSURE R C R C R C R

PHASE M L L V V F F

LFRAC C D D D D R R

- L entry required - Defaults to mixed phase - Required entries - V entry required

Chapter 9

STREAM DATA 87

Fluid Streams Once the composition is fixed, two degrees of freedom remain to completely define the thermodynamic state. These may be chosen from temperature, pressure, and phase/liquid fraction. Note that PRO/II software defaults column feed stream pressures to the feed tray pressure if the PRESSURE is not given on the PROPERTY statement. Also, streams referenced to other streams are initially defaulted to the reference stream pressure and temperature. Solid Streams Mixed solid/fluid streams are designated as PHASE=M on the PROPERTY statement, and have the same thermal condition requirements as pure fluid (V, L or M) streams. Liquid fractions are calculated on a solids-free basis. Pure solid streams must have PRESSURE and TEMP entries. Their compositions and flow rates must be defined using a SOLID statement (see Section 9.4, Streams with Solids). Alternate Stream Output Reports In addition to the standard stream report summary, special reports formatted to industry specific needs are available. Refer to Section 9.5 for information on how to select special GAS, REFINE, CHEM,
PROPLIST, MATERIAL, SHORTPROP, STREAMSUMM, DRYSTREAMSUMM, COMPMOLAR, FREEWATERPROP, DRYREFINERY and/or COMPWEIGHT

reports.

Input Description Category Heading (required)

STREAM DATA This statement must be the first statement in the STREAM DATA section of input. Only the keyword STREAM is required. There are no other entries. Remaining Stream Data Category Statements The remaining Stream Data Category statements are discussed in subsequent sections: Streams Defined With Pure Components (optional Section 9.1) Streams With Assay Data (optional Section 9.2) Streams That Reference Other Streams (optional Section 9.3) Stream Solids (optional Section 9.4) Naming Streams (optional Section 9.5) Industry Specific/User-Defined Stream Printout (optional Section 9.5) User-Defined Output Formats (optional Section 9.5)

Chapter 9

STREAM DATA 88

9.1 Streams With Defined Composition

Keyword Summary Stream Definition (required)
(For COLUMN feeds, PRESSURE defaults to feed tray pressure) PROPERTY STREAM=sid, {NAME=text, SET=setid}, (Temperature and pressure fixed) TEMP(utemp)=value and PRESSURE(upres)=value, {PHASE= M or V or L} or (Phase fixed) TEMP(utemp)= value or PRESSURE(upres)=value, PHASE=L or V or LFRAC(basis)= value, COMPOSITION(ubasis, urate)=i, value/..., NORMALIZE, {RATE(ubasis, urate) or RATE(LV or GV, urate, ASTD ) =value }

Solids Rate, Compositions, and Attributes (optional, Section 9.4)

SOLID COMPOSITION(WT or M, urate)= i, value / ... {RATE(WT or M)= value, STREAM= sid, NORMALIZE} PSD COMPONENT= i, j, DATA=value, value, ..., {STREAM=sid}

GENERAL COMPONENT= i, j, DATA= value, ..., {STREAM= sid}

Chapter 9.1

STREAMS WITH DEFINED COMPOSITION 89

Input Description
This section describes the input statements available for initializing streams having defined components.

Stream Definition (required)

PROPERTY STREAM=sid, {NAME=text, SET=setid}, (Temperature and pressure fixed) TEMP(utemp)=value and PRESSURE(upres)=value, PHASE= M or V or L, or (Phase fixed) TEMP(utemp)= value or PRESSURE(upres)=value, PHASE=L or V or LFRAC(basis)= value, COMPOSITION(ubasis, urate)=i, value/..., NORMALIZE {RATE(ubasis, urate) or RATE(LV or GV, urate, {ASTD} ) =value }

The PROPERTY statement is required to assign an identification label, define the initial thermal conditions, and specify the rate and initial composition of the overall fluid (vapor and liquid) phases of the stream. Solids data are not supplied on the PROPERTY statement.
STREAM

sid supplies the identification label required by each stream in the problem. The label must be unique among all streams in the problem. sid may contain up to 12 alphanumeric characters, excluding embedded blanks and delimiters. text is a descriptive name optionally assigned to the stream. It may contain up to 12 alphanumeric characters including embedded blanks, but excluding delimiters. It serves only as an aid to the user in identifying the stream in the results printout, and does not have to be unique. If this entry is used, a name should not be assigned to this stream on the NAME statement. See Table 9-1 for allowed combinations of stream thermal conditions. When more than one thermodynamic method set appears in the problem, use the setid entry on the SET keyword to choose the set applicable to this stream. Refer to Section 10.2 for information on defining and selecting sets for unit operations. Supplies stream temperature. Supply stream pressure. If the stream is a column feed, it defaults to the feed tray pressure.

NAME

SET

TEMP PRESSURE

{ } entries are optional values given are defaults

Chapter 9.1

( ) keyword qualifiers underlined keywords are default.

STREAMS WITH DEFINED COMPOSITION 90

PHASE

This declares the initial phase condition of the stream. Phase may be mixed (M), vapor only (V), or liquid only (L). When only one of TEMP or PRESSURE is given, PHASE=L sets the stream at its bubble point and PHASE=V sets the stream at its dew point. If TEMP and PRESSURE are both given, PRO/II software calculates the resulting phase and overrides the user provided PHASE. This entry fixes the initial liquid fraction of the stream. Normally, it serves as an alternative for the PHASE entry. May be given on a mole (M - default), weight (WT), or liquid volume (LV) basis. The COMPOSITION and (optional) RATE entries define the composition and rate of the fluid phase components (vapor and liquid). Solids are not included. When the RATE entry is missing, the total fluid rate is calculated as the sum of the values supplied on the COMPOSITION entry.

LFRAC

COMPOSITION

The COMPOSITION entry is required if the stream contains a vapor or liquid phase. Components not identified here are not included in the stream fluid fraction. COMPOSITION may be given on a mole (M - default), weight (WT), liquid volume (LV), or gas volume (GV) basis and need not match the RATE basis. Omit the COMPOSITION entry if the stream contains only solids. The units may also be specifically provided. When RATE is given: The values entered here are compositions and must sum to 1.00 0.01, 100 1, or RATE 1%. Alternatively, the NORMALIZE keyword may be given. If one of these criteria is not satisfied, an error condition results. When RATE is not given: The values entered here are actual component flowing rates. Component number. When omitted, i defaults to the next component number in sequence. If none of the components have i entries, the first value entry applies to component 1. The rate or composition of component i. The RATE entry sets the initial overall rate of the stream fluid fraction. When the RATE entry is missing, values entered for the COMPOSITION entry represent actual component flow rates. RATE may be supplied on a mole (M - default), weight (WT), liquid volume (LV), or gas volume (GV) basis. If a dimensional unit keyword is given (for urate), the basis defaults to the implied basis; e.g., if KG/HR is supplied, then the basis defaults to WT.

value
RATE

Chapter 9.1

STREAMS WITH DEFINED COMPOSITION 91

Volumetric basis qualifiers LV and GV specify the rate at standard liquid volume and standard vapor volume conditions, respectively. For compatibility with previous versions of PRO/II software, these are the default PRO/II software standard conditions when the ASTD qualifier is omitted. Refer to the ASTD qualifier, immediately below, to switch between PRO/II default standard conditions and useradjusted standard conditions.
ASTD

When the rate basis is liquid volume (LV) or gas volume (GV), the ASTD key word may be used to compute the volume rate at the adjusted standard conditions specified by the user. RATE( LV or uLvrate, ASTD) or RATE( GV or uGvrate, ASTD ) Adjusted standard liquid volume rate: Specific volume or density is computed for each component at user-adjusted standard conditions. When a density correlation is supplied for a component, it is solved at the user-adjusted standard temperature and pressure to obtain the standard liquid volume. These then are summed to obtain the final specific liquid volume of the bulk liquid. Adjusted standard gas volume rate: An adjusted value for standard vapor molar volume is used to compute the adjusted bulk vapor volume rate. User-adjusted standard conditions: Users may adjust the standard temperature and/or pressure on the DIMENSION statement using the STDTEMP and STDPRES keywords. When either or both are supplied, an adjusted standard vapor volume is computed by solving the ideal gas law at user-specified standard conditions (temperature and pressure). Additionally, users may specify a value for standard vapor volume using the STDVAP keyword on the DIMENSION statement. Any value supplied by the STDVAP entry overrides the vapor volume value computed using the STDTEMP and STDPRES values. See Chapter 5, Dimensional Units.

NORMALIZE

Instructs PRO/II software to normalize the component flow rate to the specified RATE. This option is ignored unless both the COMPOSITION and RATE entries appear on the PROPERTY statement. By default, NORMALIZE is inactive.

Chapter 9.1

STREAMS WITH DEFINED COMPOSITION 92

Solids Rate, Compositions, and Attributes (optional Section 9.4)

SOLID COMPOSITION(WT or M, urate)= i, value / ... PSD COMPONENT= i, j, DATA=value, value, ..., {STREAM=sid}

GENERAL COMPONENT= i, j, DATA= value, ..., {STREAM= sid}

Streams with defined components may contain solids. See Section 9.4, for details on stream definition with solid components.

Examples
E9.1-1: Fluid Phase Stream Define stream HXFD with the following composition and thermal state.
Component 1 2 3 4 5 Temperature, F 300.0 Pressure, psia 50.0 PROPERTY STREAM= HXFD, TEMP(F)= 300.0, PRESSURE(PSIA)= 50.0, & COMP= 70.0 / 200.0 / 50.0 / 7.0 / 0.2 Flow rate lb-mol/hr 70.0 200.0 50.0 7.0 0.2

Note: The COMP entry as shown demonstrates component number defaulting. It is equivalent to:
COMP= 1, 70.0 / 2, 200.0 / 3, 50.0 / 4, 7.0 / 5, 0.2

E9.1-2: Dew Temperature Stream Define stream LIQ7 as a 50 : 50 mixture by weight of components 2 and 4 with a flow rate of 3000 pounds per hour. Calculate the initial dew point temperature at a pressure of 50 psia.
PROP STREAM= LIQ7, PHASE= V, PRESSURE(PSIA)= 50.0, & RATE(LB/HR)=3000.0, COMP(WT)= 2, 50.0/ 4, 50.0

Note: Using a weight rate unit qualifier (LB/HR in the example) implies WT basis.

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STREAMS WITH DEFINED COMPOSITION 93

E9.1-3: Normalized Flow rates Define stream R1 at a temperature of 50 C and 1.63 atm. R1 includes components 1, 2, and 3 in a mole ratio of 10 : 70 : 147. Normalize the composition to produce a flow rate of 1500 lb-mol/hr.
PROP STREAM=R1, TEMP(C)= 50, PRESSURE(ATM)=1.63, & NORMALIZE, RATE(LBM/HR)=1500.0, COMP= & 1, 10.0/2, 70.0/3, 147.0

E9.1-4: Adjusted Standard Volume Flow Rates This is exactly the same as the previous example, but illustrates using the ASTD qualifier of the RATE keyword. The presence of ASTD instructs PRO/II software to interpret the given rate of 1500 as the rate measured at the adjusted standard temperature and adjusted standard pressure. See Adjusted Standard Conditions and Properties (optional) in chapter 5, General Data, for instruction in adjusting the standard conditions. Also see Input Description in chapter 9.2 for information about the ASTD qualifier to the RATE entry on the PROPERTY statement.
PROPERTY STREAM=R1, TEMP(C)= 50, PRESSURE(ATM)=1.63, & NORMALIZE, RATE(LBM/HR, ASTD)=1500.0, COMP= & 1, 10.0/2, 70.0/3, 147.0

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STREAMS WITH DEFINED COMPOSITION 94

9.2 Streams With Assay Data

Keyword Summary Stream Definition (required)
(For COLUMN feeds, PRESSURE defaults to feed tray pressure)
PROPERTY STREAM= sid, {NAME=text}, SET=setid, ASSAY= LV or WT, {BLEND=name or XBLEND=name}, {RATE(ubasis, urate) or RATE(LV or GV, urate, ASTD ) =value } (Temperature and pressure fixed) TEMP(utemp)=value and PRESSURE(upres)=value, PHASE= M or V or L or (Phase fixed) TEMP(utemp)= value or PRESSURE(upres)=value, PHASE=L or V or LFRAC(LV or WT)= value,

Distillation Data (required)

D86 DATA= pct, value / pct, value / ..., {TEMP= K or C or R or F, STREAM=sid} {PRESSURE(MMHG)=760.0}, {CRACKING} or TBP or D1160 or D2887 DATA= pct, value / pct, value / ..., {TEMP= K or C or R or F, STREAM= sid} DATA= pct, value / pct, value/ ..., {TEMP= K or C or R or F, STREAM=sid}, {PRESSURE(MMHG)= 760.0},

Gravity Data (required)

Standard liquid gravity measured at 60 F (15.5 C).
API or AVERAGE= value, {STREAM= sid}, SPGR or {DATA= pct, value / pct, value / pct, value / ...} WATSONK

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 9.2

values given are defaults

STREAMS WITH ASSAY DATA 95

Molecular Weight (optional)

MW DATA= pct, value / pct, value / pct, value / ..., {AVERAGE= value, STREAM= sid}

Lightends Data (optional)

LIGHTEND COMPOSITION(M or WT or LV or GV)= i, value / ..., {RATE(M or WT or LV or GV)= value or FRACTION(WT or LV)= value or PERCENT(WT or LV)= value or MATCH or NOMATCH}, {STREAM= sid, NORMALIZE}

Special Property Data (optional)

property {STREAM=sid}, AVERAGE=value, and/or DATA(qualifier)=pct, value/... SPROP(i) {STREAM=sid}, AVERAGE=value, and/or DATA=pct, value/... KVIS {STREAM=sid}, {TEMP(utemp)=t1,t2}, AVERAGE(ukvis)=value t1, value t2, and/or DATA(utemp, ukvis)= t1, t2 / pct, valuet1, valuet2 / pct, value t1,value t2/...

The SPROP qualifier i is any integer from 1 to 9999. The total number of SPROP statements given for any one problem must be 60 or less.

Solids Rate, Compositions, and Attributes (optional Section 9.4)

SOLID COMPOSITION(WT or M, urate)= i, value / ..., {RATE(WT or M)= value, STREAM= sid, NORMALIZE} PSD COMPONENT= i, j, DATA=value, value, ..., {STREAM=sid} GENERAL COMPONENT= i, j, DATA= value, ..., {STREAM= sid}

Chapter 9.2

STREAMS WITH ASSAY DATA 96

General Information
A stream may be defined by supplying distillation data instead of component compositions. For the definition to be complete, a PROPERTY statement must appear first to assign a stream label, define the thermal conditions, and specify the rate of the fluid portion of the stream. One distillation statement (D86, TBP, D1160, or D2887) must immediately follow to supply the distillation data. A gravity statement (API, SPGR, or WATSONK) must provide gravity data. Optionally, molecular weight, light ends, special properties, and solids data also may appear. All of these statements may appear in any order following the PROPERTY statement, but must appear prior to the next PROPERTY statement. PRO/II software determines the composition of the fluid fraction of petroleum streams when assay data are furnished to represent the composition with pseudo components. Solid components are not included in the assay. If desired, the number of petroleum components and the cut widths may be defined by using the CUTPOINTS statement in the Component Data Category of input. Otherwise, the standard cuts shown in table below are used by default. These cuts are sufficiently small to provide reasonable accuracy for most refinery hydrocarbon simulations. Table9.2-1 Default Assay Cuts Temperature Range, F 100 800 800 1200 1200 - 1600 Number Of Cuts 28 8 4

PRO/II software blends all petroleum streams together prior to characterizing the petroleum components. Entering the XBLEND keyword on the PROPERTY statement excludes that stream from the blend. For example, assume a problem includes two crude oils, each having assay data provided by the user. In addition, three recycle streams have ASTM distillations and rate estimates provided. The user may blend the two crude oils, but not the three recycle streams, by entering XBLEND on the PROPERTY statement of each recycle stream. All stream properties include any light ends supplied on a LIGHTENDS statement. When supplying laboratory data on a light-ends-free basis, omit the LIGHTENDS statement. Instead, enter the light ends data as an additional input stream to be blended with the assay stream, to produce the total stream.

Chapter 9.2

STREAMS WITH ASSAY DATA 97

Input Description Stream Definition (required)

(For COLUMN feeds, PRESSURE defaults to feed tray pressure) PROPERTY STREAM= sid, {NAME=text}, SET=setid, ASSAY= LV or WT, {BLEND=name or XBLEND=name}, {RATE(ubasis, urate) or RATE(LV or GV, urate, ASTD ) =value } (Temperature and pressure fixed) TEMP(utemp)=value and PRESSURE(upres)=value, PHASE= M or V or L or (Phase fixed) TEMP(utemp)= value or PRESSURE(upres)=value, PHASE=L or V or LFRAC(LV or WT)= value,

The PROPERTY statement must be the first statement in the definition of a stream with assay data. The PROPERTY statement assigns a stream identification label, defines the initial thermal conditions, specifies the rate, and selects the basis used for the assay data that describes the overall fluid (vapor and liquid phases) of the stream. Solids data are not supplied on the PROPERTY statement.
STREAM

sid supplies the identification label required by each stream in the problem. The label must be unique among all streams in the problem. sid may contain up to 12 alphanumeric characters, excluding embedded blanks and delimiters. text is a descriptive name optionally assigned to the stream. It may contain up to 12 alphanumeric characters including embedded blanks, but excluding delimiters. It serves only as an aid to the user in identifying the stream in the results printout, and does not have to be unique. If this entry is used, a name should not be assigned to this stream on the NAME statement. When more than one thermodynamic method set appears in the problem, the setid entry on the SET keyword can be used to choose the set applicable to this stream. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

NAME

SET

See Table 9-1 for allowable combinations of stream thermal conditions.

TEMP PRESSURE

Stream temperature. Stream pressure. If the stream is a column feed, it defaults to the feed tray pressure.

Chapter 9.2

STREAMS WITH ASSAY DATA 98

LFRAC

This entry fixes the initial liquid fraction of the stream. Normally, it serves as an alternative for the PHASE entry. It may be given on a weight (WT) or liquid volume (LV) basis. The RATE entry sets the initial overall rate of the stream. RATE may be supplied on a mole (M - default), weight (WT), liquid volume (LV), or gas volume (GV) basis. If a dimensional unit keyword is given (for urate), the basis defaults to the implied basis; e.g., if KG/HR is supplied, then the basis defaults to WT. Volumetric basis qualifiers LV and GV specify the rate at standard liquid volume and standard vapor volume conditions, respectively. For compatibility with previous versions of PRO/II software, these are the default PRO/II software standard conditions when the ASTD qualifier is omitted. Refer to the ASTD qualifier, immediately below, to switch between PRO/II software default standard conditions and user-adjusted standard conditions.

RATE

ASTD

When the rate basis is liquid volume (LV) or gas volume (GV), the ASTD key word may be used to compute the volume rate at the adjusted standard conditions specified by the user. RATE( LV or uLvrate, ASTD) or RATE( GV or uGvrate, ASTD ) Adjusted standard liquid volume rate: Specific volume or density is computed for each component at user-adjusted standard conditions. When a density correlation is supplied for a component, it is solved at the user-adjusted standard temperature and pressure to obtain the standard liquid volume. These then are summed to obtain the final specific liquid volume of the bulk liquid. Adjusted standard gas volume rate: An adjusted value for standard vapor molar volume is used to compute the adjusted bulk vapor volume rate. User-adjusted standard conditions: Users may adjust the standard temperature and/or pressure on the DIMENSION statement using the STDTEMP and STDPRES keywords. When either or both are supplied, an adjusted standard vapor volume is computed by solving the ideal gas law at user-specified standard conditions (temperature and pressure). Additionally, users may specify a value for standard vapor volume using the STDVAP keyword on the DIMENSION statement. Any value supplied by the STDVAP entry overrides the vapor volume value computed using the STDTEMP and STDPRES values. See Chapter 5, Dimensional Units.

ASSAY

The ASSAY option declares the basis used by the supplied assay

Chapter 9.2

STREAMS WITH ASSAY DATA 99

data. Either liquid volume (LV) or weight (WT) basis is allowed. LV is the default basis if the ASSAY option is omitted except if D2887 data are provided in which case WT is the default (and only) option.
BLEND

This optional keyword can be used to create a blend of components from this assay stream. When the BLEND keyword is not given, the default blend as indicated on a CUTPOINTS statement is used. If there is no default cut points blend, a noname blend will be used. name The blend name. This has a maximum of 12 characters, with no embedded blanks

XBLEND

This optional keyword can be used to exclude the pseudocomponents that could have been created with this assay from the components created in blend name. The stream designated on this PROPERTY statement will be synthesized from pseudocomponents present in blend name. If there are no components created for blend name, an error message will be issued. When name is not given on the XBLEND keyword, the default blend as indicated on a CUTPOINTS statement will be used. If there is no default blend, the noname blend will be used. If there is no noname blend, an error message will be issued.

Example: Create blend A1 from stream 1 using cut points created on the CUTPOINTS statement. Create blend A2 from stream 2 using the default CUTPOINTS statement. A third noname blend of components is to be created from stream 3 using the default CUTPOINTS statement.
... COMPONENT DATA CUTPOINTS BLEND=A1, TBPCUTS=100, 400, 6/1200, 8 ... STREAM DATA PROP STREAM=1, BLEND=A1, RATE(LV)=1000 D86 DATA= ... PROP STREAM=2, BLEND=A2, RATE(LV)=1000 D86 DATA= ... PROP STREAM=3, D86 DATA= ...

Chapter 9.2

STREAMS WITH ASSAY DATA 100

Distillation Data (required)

D86 DATA= pct, value / pct, value / ..., {TEMP= K or C or R or F, STREAM=sid}, {PRESSURE(MMHG)=760.0}, {CRACKING}

or TBP or DATA= pct, value / pct, value/ ..., D1160 {TEMP= K or C or R or F, STREAM=sid}, {PRESSURE(MMHG)= 760.0} or D2887 DATA= pct, value / pct, value / ..., {TEMP= K or C or R or F, STREAM= sid}

One of these statements must appear immediately after the corresponding PROPERTY statement and prior to the next PROPERTY statement or THERMO statement. It supplies the distillation data for the fluid portion of the stream. Solids are not considered in the distillation data. The DATA entry is required; all other entries are optional. The FIT option on the ASSAY statement in the Component Data Category determines the curve fitting procedure used to process the distillation data. The default cubic SPLINE method requires a minimum of 2 data points. When only two data points are present, PRO/II software uses a probability density function to fill in the remainder of the curve. All other fitting procedures require 3 data points for TBP curves, and 5 points for other distillation data. By default, PRO/II software assumes a pressure of 760 mmHg for the supplied data. For all distillation data options except D2887, the PRESSURE option allows changing the pressure at which the data were taken or to which the data were corrected.
D86 or

This statement supplies ASTM D86 distillation data, normally taken at atmospheric pressure (760 mmHg). Use the PRESSURE entry to correct for data measured at another pressure. Use the CRACKING entry (below) to correct for thermal cracking. Supply true boiling point distillation data on this statement, using the PRESSURE entry to indicate the pressure at which the data were measured. This statement supplies ASTM D1160 distillation data, normally measured in partial vacuum conditions. By default, data is corrected to 1 atmosphere (760 torr). Use the PRESSURE entry to correct data to another pressure.

TBP or D1160 or

Chapter 9.2

STREAMS WITH ASSAY DATA 101

D2887

This statement allows entry of data that describes a distillation curve simulated in accordance with the ASTM D2887 procedure. No pressure entry appears on this statement.

DATA

This entry is required to supply the actual distillation data points. Each data point consists of two pieces of information: (1) the cut point, expressed as a percentage of the cumulative distillates and (2) the temperature of the cut. Data must appear with the cut percentages in ascending order, consistent with the basis declared on the ASSAY entry of the PROPERTY statement. Any data supplied on the LIGHTENDS statement override the corresponding portion of the distillation data. This optional entry identifies the dimensional unit used to supply temperature data. If omitted, the temperature unit declared on the DIMENSION statement in the General Data Category serves as the default. Available arguments include C (Celsius), K (Kelvin), F (Fahrenheit), or R (Rankine) degrees. The PRESSURE entry allows specifying the pressure at which the distillation data were measured, or to which the data are corrected. The default pressure is 760 mmHg. The default dimensional unit is the problem pressure unit. This supplies a stream label. It is optional; but when used, it must agree with the stream label declared on the PROPERTY statement, or an input error occurs. Presence of this keyword corrects D86 data for the effects of thermal cracking. It is available only on the D86 statement. This correlation was removed from the API Data Book in 1987. The cracking correction is not recommended for use with the API 87 or API 94 interconversion methods.

TEMP

PRESSURE

STREAM

CRACKING

Chapter 9.2

STREAMS WITH ASSAY DATA 102

Gravity Data (required)

Standard liquid gravity measured at 60 F (15.5 C).
API or AVERAGE= value, {STREAM= sid}, SPGR or {DATA= pct, value / pct, value / pct, value / ...} WATSONK

One of these statements must follow the distillation data statement after the PROPERTY statement. These statements offer alternative forms for defining the liquid density of the assay at 60 F (15.5 C). The AVERAGE entry is required; all other entries are optional. When the DATA entry is not supplied, PRO/II software generates a gravity curve based on the distillation data and the average gravity value.
API SPGR WATSONK AVERAGE

API gravity. Specific gravity. Watson (or UOP) characterization factor data. This entry defines the average value for the fluid portion of the stream, including any light ends. Solid components are not considered. This entry is required. This option allows entry of user-supplied data points that replace the PRO/II software generated gravity curve. If used, at least 3 data points must be provided, consistent with the basis declared on the ASSAY entry of the PROPERTY statement. pct Mid-volume percent or mid-weight percent of the data point. value The gravity or Watson characterization value of the point associated with the pct argument. Stream label. It is optional, but when used, must agree with the stream label declared on the PROPERTY statement, or an input error occurs.

DATA

STREAM

Chapter 9.2

STREAMS WITH ASSAY DATA 103

Molecular Weight (optional)

MW DATA= pct, value / pct, value / pct, value / ..., {AVERAGE= value, STREAM= sid}

This optional statement defines the molecular weight curve for the assay stream. If this statement is used, the DATA entry must appear, but the AVERAGE and STREAM entries always are optional. If the MW statement is not given, PRO/II software estimates the molecular weights for all assay cuts, using the method chosen by the MW entry on the ASSAY statement, in the Component Data category of input.
DATA

The data entry must define at least 3 points that appear in the order of ascending weight percentages. An unlimited number of points may be supplied. pct value Mid-volume percent or mid-weight percent of the data point. The molecular weight of the point associated with the pct argument.

AVERAGE

Optionally, this defines the average molecular weight of the fluid portion of the stream. Solid components are ignored. If AVERAGE is given, PRO/II software normalizes or extrapolates the molecular weight curve, as required to satisfy the average molecular weight of the stream. If omitted, PRO/II software uses quadratic extrapolation of the molecular weight curve, as needed, to compute an average molecular weight. Stream label. It is optional, but when used, must agree with the stream label declared on the PROPERTY statement, or an input error occurs.

STREAM

Lightends Data (optional)

LIGHTEND COMPOSITION(M or WT or LV or GV)= i, value / ..., {RATE(M or WT or LV or GV)= value or FRACTION(WT or LV)= value or PERCENT(WT or LV)= value or MATCH or NOMATCH}, {STREAM= sid, NORMALIZE}

The LIGHTEND statement defines the light hydrocarbon components in the assay analysis. All components appearing on this statement must be defined in the Component Data Category. The COMPOSITION entry is required, but all other entries are optional.

Chapter 9.2

STREAMS WITH ASSAY DATA 104

COMPOSITION

Required. This entry identifies the components that constitute the light ends of the stream. The flow of each component in the light ends may be supplied as an actual flow rate or as a fraction or percentage of the total stream fluid rate. Solids are not included. The basis may be mole (M), weight (WT), liquid volume (LV), or gas volume (GV) and may be different from the basis used on the RATE, FRACTION, or PERCENT entry. If i is omitted, it defaults to the next component number in sequence. If none of the i arguments are given, then the first value is associated with component 1. If RATE, PERCENT, or FRACTION is given: value is the composition for each component i. The sum of the values must equal 1.0 0.01, 100 1 or the desired rate 1%. Alternatively, the NORMALIZE keyword may be used to adjust the values to the desired rate. If MATCH is given: The values are adjusted by a constant factor so that the light ends flow rate matches the low-boiling portion of the TBP curve. If NOMATCH is given: The values are the actual flowing amounts.

RATE

or FRACTION or PERCENT

Optional. If used, this entry defines the total light ends rate on a mole (M), weight (WT), liquid volume (LV), or gas volume (GV) basis. The basis may be different from the COMPOSITION basis. Optional. This defines the total light ends rate as a fraction or percent of the total stream fluid rate. The basis may be either weight (WT) or liquid volume (LV). The basis may be different from the COMPOSITION basis. The default basis is set by the ASSAY entry on the PROPERTY statement.

In Figure 9.2-1, point a is the midpoint volume percent of the highest boiling pure component. This cumulative percentage point is adjusted to intercept the TBP curve. Point b is the volume percent of the total light ends.
STREAM

Stream label. It is optional, but when used, it must agree with the stream label declared on the PROPERTY statement, or an input error occurs.

Chapter 9.2

STREAMS WITH ASSAY DATA 105

Figure 9.2-1: Lightends Matching NORMALIZE

Optional. When RATE, FRACTION, or PERCENT is present, the NORMALIZE option normalizes the total rate of the light ends to obtain the required rate, regardless of the sum of the values supplied for the COMPOSITION entry. Examples: Composition and rate given:
LIGHTEND STREAM=1, COMP=1./ 2./ 3./ 4.0, & RATE=10.0

Chapter 9.2

STREAMS WITH ASSAY DATA 106

Composition given and rate defined as a fraction or percent of the RATE entry given on the PROPERTY statement:
LIGHT STREAM=1, COMP(WT)=0.1/0.2/0.3/0.4, & FRAC(V) = 0.02 LIGHT STREAM=1, COMP=10./ 20./ 30./ 40., & PERCENT = 2.0

Match light end flow rate to intercept the TBP curve:

LIGHTEND STREAM=1, COMP=1.0/ 2.0/ 3.0/ 4.0, & MATCH

COMP entries as actual flowing values:

LIGHTEND STREAM=1, COMP(V) =1.0/ 2.0/ 3.0/ 4.0

Special Property Data (optional)

property {STREAM=sid}, AVERAGE=value, and/or DATA(qualifier)=pct, value/... SPROP(i) {STREAM=sid}, AVERAGE=value, and/or DATA=pct, value/... KVIS {STREAM=sid}, {TEMP(utemp)=t1,t2}, AVERAGE(ukvis)=valuet1, valuet2, and/or DATA(utemp, ukvis)=t1, t2 / pct, valuet1, valuet2 / pct, value t1,value t2/...

The SPROP qualifier i is any integer from 1 to 9999. The total number of SPROP statements given for any one problem must be 60 or less. The special property statements define the assay stream special property curve. If any special property statement is given, the DATA entry and/or the AVERAGE entry is required, but all other entries are optional. Special properties available are outlined in Table 9.2-2. These properties are not used unless the property calculation method is specified on the METHOD statement in the Thermodynamic Data Category of input. The keywords available for these special property statements are described below:
STREAM This is the stream label. It is optional. If it is used, it must agree with the stream label declared on the PROPERTY statement. When this keyword is not given, it defaults to the stream id on the corresponding

Chapter 9.2

STREAMS WITH ASSAY DATA 107

PROPERTY statement (and associated D86 or TBP or D2887 statement). TEMP This entry is applicable only for KVIS. When the AVERAGE value is given but there is no DATA entry, the temperatures at which these values are measured can be entered through this keyword. If the DATA is also given, then the temperatures entered there will be taken for the average values also. This entry defines the average special property value for the assay stream.

AVERAGE DATA

This entry defines the data curve for the assay stream special properties. The use of this entry replaces the PRO/II software generated curve. If used, at least 3 data points must be provided, consistent with the basis declared on the ASSAY entry of the PROPERTY statement. For assay data given over a partial range, a quadratic extrapolation is used to extend data over the entire range. When end-point data is missing PRO/II software performs a linear extrapolation from the last given data point using the slope of a quadratic generated from the last 3 given points. This may result in an artificial inflection point not intended by user. For this reason, users should make every attempt to supply their own end-point data. pct value Mid-point percent of the data point. The special property value of the point associated with the pct value. For KVIS: The utemp qualifier available arguments include C, K, F, or R degrees.

The same number of KVIS sets must be given for each stream, and all corresponding KVIS data sets must be at the same temperatures. For each KVIS statement, at least 3 component entries must be given. The refinery property of each assay narrow cut is determined from the input property curve by setting the property value equal to the value on the curve at the cumulative mid-point percent volume value. For blended streams, the blended value is calculated from the individual cut property values using the same mixing methods supplied on the METHOD statement in the Thermodynamic Data Category of input. Missing data are filled in using the fill options specified on the NCBLEND keyword on the METHOD statement. See the topic Transport and Special Properties in the Thermodynamic Data Keyword Manual for additional information on these fill options for assay blends.

Chapter 9.2

STREAMS WITH ASSAY DATA 108

Table 9.2-2: Keywords for Special Stream Refinery Properties Keyword

ANEU ANIL AROM ASH ASPH ASUL BROM CABP CARB CCR CETA CETN CFPP CHRA CLOU FLPO(CC or OC, utemp) FRZP H2 IRON KVIS LUMI MEAB MERC MOAB MON NAPH

Properties Predicted Neutralize number Aniline point Aromatics content Ash content Asphaltene content Aliphatic sulfur content Bromine number Cubic average boiling point Carbon content Conradson carbon residue Cetane index Cetane number Cold filter plug point Carbon-hydrogen ratio Cloud point temperature Flash point temperature (formerly FLPT) OC selects open cup, CC is closed cup) Freeze point temperature Hydrogen content Iron content Kinematic Viscosity Luminometer number Mean average boiling point Mercaptan content Molal average boiling point Motor octane number Naphthene content -

Qualifier temp pct pct ppm, C5 or C7 pct temp pct temp temp temp temp pct ppm

temp ppm temp C or L pct

Chapter 9.2

STREAMS WITH ASSAY DATA 109

Table 9.2-2: Keywords for Special Stream Refinery Properties Keyword

NHV NICK NITR NOAC NPHL OLEF OXYG PARA PENET
1

Properties Predicted Net heating value Nickel content Nitrogen content Noack volatility Naphthalene content Olefin content OXYGEN CONTENT Paraffin content Penetration index

Qualifier uenth ppm pct pct pct PPM pct -

For those properties with qualifiers frac, ppm, or pct, any one of these three qualifiers may be specified. The qualifier frac or ppm or pct indicated is the default for that property.

PHEN POUR REFR RON SMOK SOFT SULF VABP VANA WABP WAX WTAR WTNA WTPA SPROP

Phenol content Pour point temperature Refractive index Research octane number Smoke point Softening point Sulfur content Volume average boiling point temperature Vanadium content Weight average boiling point temperature Wax content Weight aromatic content Weight naphthenic content Weight paraffinic content User-defined special property

ppm temperature C20 or C70 C or L temperature ppm temperature pct pct pct pct -

1 For those properties with qualifiers frac, ppm, or pct, any one of these three qualifiers may be specified. The qualifier frac or ppm or pct indicated is the default for that property.

Chapter 9.2

STREAMS WITH ASSAY DATA 110

Solids Rate, Compositions, and Attributes (optional, section 9.4)

SOLID COMPOSITION(WT or M)= i, value / ... PSD COMPONENT= i, j, DATA= value, value, ..., {STREAM= sid} GENERAL COMPONENT= i, j, DATA= value, ..., {STREAM= sid}

Streams with assay data may contain solids. See Section 9.4 for details on stream definition with solid components. Solids data may not be interleaved with assay data. Following the PROPERTY statement, either all of the assay data or all of the solids data for that stream may appear next.

Examples
E9.2-1: Streams With Assay Data Set up STREAM DATA input for the following 3 streams: Stream Label 1
Assay basis Distillation type IBP 10% 30% 50% 70% 90% EP Gravity type Stream average Mid % 25 37 52 Lightends Total flow Comp. no. 1 2 3 4 50 moles 2 10 28 7 11% by weight 8 12 31 42 LV ASTM D86 100 210 240 260 275 290 310 API 60 -

2
LV ASTM D1160 310 360 385 410 560 Watson K 12.5 -

V6
WT TBP 201 370 390 450 SpGr 0.76 0.31 0.42 0.65

Chapter 9.2

STREAMS WITH ASSAY DATA 111

Stream Label 1
5 Special Properties Stream average Mid 25% 35% 50% Thermal conditions Temperature Pressure Phase Total rate, basis 150 50 Liquid 1200, LV 100 50 Liquid 1500, LV 200 75 Mixed 2700, WT 3 SULFUR 15% -5 38 95

2
FLPOINT

V6
7 SPROP(1) 0.55

PROPERTY STREAM= 1, TEMP= 150.0, PRESSURE= 50.0, & RATE(LV)= 1200.0, PHASE= L, ASSAY= LV D86 STREAM= 1, DATA= 0.0, 100./ 10., 210./ & 30., 240./ 50., 260./ 70., 275./ 90., 290./ 100., 310. API AVERAGE= 60.0, STREAM= 1 LIGHTENDS STREAM= 1, RATE= 50.0, & COMPOSITION= 1, 2./ 2, 10./ 3, 28./ 4, 7./ 5, 3.0 SULFUR STREAM=1, AVERAGE=15 PROPERTY STREAM= 2, TEMP= 100.0, PRESSURE= 50.0, & RATE(V)= 1500.0, PHASE= L, ASSAY= LV D1160 STREAM= 2, DATA= 0.00, 310./ 10., 360./ 30., 385./ & 50.0, 410.0 / 70.0, 560.0 WATSONK AVERAGE= 12.5, STREAM= 2 FLPOINT STREAM=2, DATA=25, -5/35, 38/50, 95 PROPERTY STREAM= V6, TEMP= 200.0, PRESSURE= 75.0, & RATE(W)= 2700.0, PHASE= M, ASSAY= WT TBP STREAM= V6, DATA= 0.0, 201./ 30.0, 370.0/ & 50.0, 390.0 / 90.0, 450.0 SPGR STREAM= V6, AVERAGE= 0.76, & DATA= 25.0, 0.31 / 37.0, 0.42 / 52.0, 0.65 LIGHTEND STREAM= V6, PERCENT(WT)= 11.0, & COMP(WT)= 1, 8.1 / 2, 12.0 / 3, 31.0 / 4, 42.0 / 5, 7.0 SPROP(1) STREAM=V6, AVERAGE=0.55

E9.2-2: Multiple Assay Blends

Chapter 9.2

STREAMS WITH ASSAY DATA 112

In the example below, three streams are flashed at 50 psia and 50% vaporization. Blend A1 is created from stream 1 using the cut points created with the first cut points statement. This blend is declared as the default blend by the DEFAULT keyword on the CUTPOINTS statement. Blend A2 is created from stream 2 using the range defined on the second CUTPOINTS statement. Since there is no blend name explicitly specified on the PROPERTY statement for stream 3, this stream is blended into blend A1, since that is the default blend.
TITLE DIMEN LIQV=BBL COMPONENT DATA CUTPOINTS BLEND=A1, TBPCUTS=100, 400, 6/1200, 8, DEFAULT CUTPOINTS TBPCUTS=100, 1500, 40 THERMODYNAMIC DATA METHOD SYSTEM=GS STREAM DATA PROP STREAM=1, BLEND=A1, RATE(LV)=9800, TEMP=100, & PRESSURE=14.696 TBP STREAM=1, DATA=10, 126/30, 137/50, 151/ & 70, 169/90, 191/100, 213 API STREAM=1, AVG=79.5 PROP STREAM=2, BLEND=A2, RATE(LV)=9800, TEMP=100, & PRESSURE=14.696 TBP STREAM=2, DATA=10, 130/30, 145/50, 160/ & 70, 175/90, 210/100, 250 API STREAM=2, AVG=80.2 PROP STREAM=3, RATE(LV)=9800, TEMP=100, PRESSURE=14.696 TBP STREAM=3, DATA=10, 120/30, 135/ & 50, 150/70, 168/90, 196/100, 230 API STREAM=3, AVG=75.3 UNIT OPERATION FLASH UID=FL1 FEED 1 PROD V=2A, L=3A TPSPEC PRESSURE=50 SPEC STREAM=2A, RATE, RATIO, STREAM=1, VALUE=0.5 FLASH UID=FL2 FEED 2 PROD V=2B, L=3B TPSPEC PRESSURE=50 SPEC STREAM=2B, RATE, RATIO, STREAM=2, VALUE=0.5 FLASH UID=FL3 FEED 3 PROD V=2C, L=3C TPSPEC PRESSURE=50 SPEC STREAM=2C, RATE, RATIO, STREAM=3, VALUE=0.5 .

Chapter 9.2

STREAMS WITH ASSAY DATA 113

9.3 Reference Streams

Keyword Summary Overall Stream State (optional)
PROPERTY STREAM= sid, REFSTREAM= sid, {NAME= text}, {SET=setid} {TEMP(utemp)= value, PRESSURE(upres)= value}, {RATE(ubasis, urate)= value} or RATE(LV or GV, urate, ASTD ) =value }

General Information
The reference stream feature allows the user to associate two or more streams in a dependent manner: (1) A source (or referenced) stream and (2) a target (or referencing) stream. The source stream supplies any missing data necessary to the target stream, while the target stream depends upon the source stream to acquire its missing data. This type of referencing may be very useful in heat exchanger network calculations and often enhances recycle convergence or may entirely eliminate recycle calculations. The user declares a target stream by including the REFSTREAM entry on the PROPERTY statement to identify a source stream. The STREAM entry must supply a label for the target stream, but the COMPOSITION entry must be omitted. All other entries are optional. Supplementary assay or solids data statements are not permitted. All composition data, including assay cuts and solids, always are obtained from the source stream. Other data, including rate, temperature, and pressure, are obtained from the source stream only if they are missing from the PROPERTY statement. Whenever the source stream changes, new values immediately propagate to the target stream. The target stream is re-flashed to establish the new enthalpy and phase. A source stream must be fully defined in the STREAM DATA section of input, or else it must be a product of a unit operation. The source stream cannot refer to another stream.

Input Description Overall Stream State (optional)

PROPERTY STREAM= sid, REFSTREAM= sid, {NAME= text}, {SET=setid} {TEMP(utemp)= value, PRESSURE(upres)= value}, {RATE(ubasis, urate)= value} or RATE(LV or GV, urate, ASTD ) =value }

Chapter 9.3

REFERENCE STREAMS 115

The PROPERTY statement must be the first statement in the definition of a stream that references another stream. The PROPERTY statement must assign a stream identification label and optionally may define the initial thermal conditions and specify the rate of the fluid (vapor and liquid) portion of the stream. The COMPOSITION, PHASE and LFRACTION keywords may not be given when defining target streams.

STREAM

sid supplies the identification label required by each stream in the problem. The label must be unique among all streams in the problem. sid may contain up to 4 alphanumeric characters, excluding embedded blanks and delimiters. The REFSTREAM entry identifies the source stream that supplies any missing data to the current stream. This entry is required. text is a descriptive name optionally assigned to the target stream. It may contain up to 12 alphanumeric characters including embedded blanks, but excluding delimiters. It serves only as an aid to the user in identifying the stream in the results printout, and does not have to be unique. If this entry is used, a name should not be assigned to this stream on the NAME statement.

REFSTREAM NAME

SET

When more than one thermodynamic method set appears in the problem, the setid entry on the SET keyword may be used to specify the set applicable to this stream. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.
Stream temperature. If not supplied, the source stream temperature applies and will be updated automatically whenever the source stream is altered. Stream pressure. If the stream is a column feed, defaults to the feed tray pressure. Otherwise, if pressure is not supplied, the source stream pressure applies and will be updated automatically whenever the source stream is altered. The RATE entry specifies the initial overall rate of the fluid fraction of the stream. If missing, the rate of the source stream applies and will be updated automatically whenever the source stream is altered. If RATE is given, the new source stream component flow rate is automatically normalized into the target stream. This option specifies the initial overall rate of the fluid fraction of the stream on a mole basis. This option specifies the initial overall rate of the fluid fraction of the stream on a weight basis. This option specifies the initial overall rate of the fluid fraction of the stream on a liquid volume basis. Liquid volume always is specified on a STANDARD volume basis; that is, at standard temperature and pressure.

TEMP

PRESSURE

RATE

ubasis M WT LV

Chapter 9.3

REFERENCE STREAMS 116

Library components have a standard liquid volume stored in the component data library, corresponding to the default standard conditions in PRO/II software. Those values are used to compute the standard liquid volume of the stream. This may result in inconsistencies when user-adjusted standard conditions are in effect. See the ASTD qualifier below. For the standard liquid volume or weight rate basis, the rate is calculated from a Kays rule summation of the standard liquid volume or molecular weight and mole or weight fraction of each component in the (source) stream. Because each component has its own individual standard liquid volume or molecular weight, a calculated liquid volume or weight rate is a function of composition. GV This option specifies the initial overall rate of the fluid fraction of the stream on a STANDARD gas (or vapor) volume basis, i.e., at the PRO/II default standard temperature and pressure. Standard vapor volume is a constant volume / mole, regardless of component species. Therefore, standard vapor volume effectively is a mole rate multiplied by a constant. The standard temperature, standard pressure, and standard vapor volume are printed at the bottom of each page of the stream summary in PRO/II output reports. Refer to the ASTD qualifier described below for information about computing volume rate at user-adjusted standard conditions. For each referencing stream having RATE specified on a weight, liquid volume, or gas volume basis, the rate is computed only the first time the referencing logic is invoked, converted to a mole rate, and stored as a mole rate. Thereafter, the mole rate remains constant REGARDLESS of any changes to the rate or composition of the source stream (note: the source stream is the stream that supplies the data to the referencing stream). ASTD

When the rate basis is liquid volume (LV) or gas volume (GV), the ASTD key word may be used to compute the volume rate at the adjusted standard conditions specified by the user. RATE( LV or uLvrate, ASTD) or RATE( GV or uGvrate, ASTD ) Adjusted standard liquid volume rate: Specific volume or density is computed for each component at user-adjusted standard conditions. When a density correlation is supplied for a component, it is solved at the user-adjusted standard temperature and pressure to obtain the standard liquid volume. These then are summed to obtain the final specific liquid volume of the bulk liquid. Adjusted standard gas volume rate: An adjusted value for standard vapor molar volume is used to compute the adjusted bulk vapor volume rate. User-adjusted standard conditions: Users may adjust the standard temperature and/or pressure on the DIMENSION statement using

Chapter 9.3

REFERENCE STREAMS 117

the STDTEMP and STDPRES keywords. When either or both are supplied, an adjusted standard vapor volume is computed by solving the ideal gas law at user-specified standard conditions (temperature and pressure). Additionally, users may specify a value for standard vapor volume using the STDVAP keyword on the DIMENSION statement. Any value supplied by the STDVAP entry overrides the vapor volume value computed using the STDTEMP and STDPRES values. See Chapter 5, Dimensional Units. Example:
PROPERTY STREAM= FD1, REFSTREAM= ST1, RATE(WT, KG/S)= 500 Assume RATE (of the referencing stream ST1) is specified as 500 kg (weight basis) per second. Assume that, initially, the source stream, FD1, has a composition such that the average molecular weight is 25. On the first invocation of REFSTREAM logic for this stream, the rate of the referencing stream will be set at 500 kg/s calculated using a MW of 25, so the calculated MOLE rate is 20 kgmoles/s. The 20 kg-mol/s rate is stored for the referencing stream and never again is changed by the REFSTREAM logic. Now further assume that, later, the source stream is recalculated such that its composition generates an average molecular weight of 50. When REFSTREAM logic again is invoked to send the change in the source stream to the referencing stream, the rate of the referencing stream will remain at 20 kg-moles/s. However, the weight rate of this stream would be 20 kg-mol/s * 50 kg/kg-mol = 1000 kg/s. Note that, while the mole rate remains constant, the consequential weight rate has doubled. In all the calculations described above, no consideration is given to the actual phase of the stream. Calculations are based on component mole fraction in the total stream, regardless of the actual phase state.

Examples
E9.3-1: Referencing Streams Defined In STREAM DATA Input
Define stream T11 as a duplicate of stream S1. Define stream T12 with an initial temperature of 150 and a rate of 82 moles. Use stream referencing to use the pressure and composition of stream S1. Create stream T13 as a duplicate of stream S1, but set the pressure at 30. Create stream T21 at a temperature of 900, a pressure of 30, and a rate of 200 moles per time unit. Obtain the composition from assay stream S2. STREAM DATA PROP STREAM=S1, TEMP=200.0, PRESSURE=35.0, RATE=820.0, & COMP=6,160.0/7,170.0/8,180.0/9,190.0/50.0/ 40.0 / 30.0 PROP STREAM= T11,REFS=S1 PROP STREAM= T12,REFS=S1, TEMP=150.0, RATE=82.0 PROP STREAM= T13,REFS=S1, PRESSURE=30.0

Chapter 9.3

REFERENCE STREAMS 118

$ PROP STREAM=S2,TEMP=980.0,PRESSURE=35.0,PHASE=V, & RATE(GV)= 258.13, ASSAY= LV API STREAM= S2, AVG= 47.0 D86 STREAM= S2, DATA=0,175.0/5,177.0/10,179.0/& 30,215.0/50,266.0/70,322.0/90,441.0/& 95,492.0/100,537.0 PROP STREAM= T21,REFS=S2,TEMP=900.0,PRESSURE=30.0, & RATE= 200.0

E9.3-2: Referencing A Unit Operation Product Stream

Consider the flowsheet in Figure 9.3-1. Feed streams 1 and 2 are fully defined in the Stream Data Category of input. Stream 5 has a temperature of 220 F, a pressure of 30 psia, and a fixed rate of 250 lb-moles per hour. Although the composition of stream 5 is the same as stream 4, the composition is unknown. Use stream referencing to obtain the composition from stream 4 after unit 1 has solved. Assume the default input units are weight in pounds and time in hours.

Figure 9.3-1: Reference Streams

STREAM DATA PROP STREAM=1,TEMP=100.0,PRESSURE=30.0, COMP=1000.0 PROP STREAM= 2,TEMP=300.0,PRESSURE=35.0,RATE=500.0,& COMP=30.0/40.0/30.0 PROP STREAM=5,REFS=4,TEMP(F)=220.0, & PRESSURE(PSIA)=30.0,RATE=250.0

Chapter 9.3

REFERENCE STREAMS 119

This page intentionally is left blank.

Chapter 9.3

REFERENCE STREAMS 120

9.4 Streams With Solids

Keyword Summary Defining Streams With Solids
PROPERTY ...(See Section 9.1 for streams with defined components. See Section 9.2 for streams with petroleum assay definition.)

Solids Rate and Composition

SOLID COMPOSITION(M or WT, urate)= i, value / ... RATE(M or WT)= value, {STREAM= sid}, {NORMALIZE}

Solids Particle Size Distribution

PSD COMPONENT= i1, {j2}, DATA= value, value, ..., {STREAM= sid}

Solids GENERAL Attributes

GENERAL COMPONENT= i1, {j2}, DATA= value, ..., {STREAM= sid}

General Information
All streams except reference streams may contain solids if solid components have been defined in the COMPONENT DATA category. This section describes how solids are assigned to streams defined on PROPERTY statements. Solid flows are defined in terms of their composition, flow rates, and attributes. PRO/II supports two types of solid attributes: particle size distribution (PSD) and GENERAL user defined attributes. Both of these attributes are defined for the simulation in the COMPONENT DATA category. The entries supplied here permit the user to distribute each solid component in the stream into particle size intervals and assign a GENERAL attribute value for each solid component.

Input Description Solids Rate and Composition

SOLID COMPOSITION(M or WT, urate)= cno, value / ... RATE(M or WT)= value, {STREAM= sid}, {NORMALIZE}
values given are defaults

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 9.4

STREAMS WITH SOLIDS 121

The solids statement defines the rate and composition of solids in a stream. It is always the first statement in any group of solids data statements. If used, the SOLIDS statement must appear immediately after the PROPERTY statement of the stream to which it applies, or after all assay data statements that follow the PROPERTY statement. Solids and assay statement groups may not be interleaved. Additional statements containing solids data follow immediately after the SOLIDS statement. The rate and composition of solids are entered on the SOLIDS statement without considering the presence of fluid phases. Solids of unknown molecular weight (nonmolecular solids) must be entered on a weight basis. Solids having a known molecular weight may be entered on either a mole or a weight basis. Because composition may be entered on either a mole or weight basis, each stream definition allows up to two SOLIDS statements - one using a mole basis (the default), the other specifying a weight basis. COMPOSITION This entry is always required to define the amount of solids initially present. Values may be entered on a mole basis (M default) or on a weight basis (WT). The units may also be provided.

When the RATE entry is missing, the total rate of all fluid phases in the stream is the sum of the values supplied on the COMPOSITION entry. When both RATE and COMPOSITION appear, one of the following conditions must be met to avoid an error condition: The supplied composition values sum to 1.00 0.01. The supplied composition values sum to 100.0 1. The composition values sum to the actual flow rates 1%. The NORMALIZE option is used. RATE This defines the total flow rate used for the solids entered on the COMPOSITION entry. The basis may be mole (M is default) or weight (WT). Rates of solid streams cannot be specified on a volume rate basis. If the RATE entry is missing, values entered for the COMPOSITION entry are actual flow rates. Refer to the COMPOSITION entry (above) for further discussion of the interaction between these two entries. This entry is optional. It serves only as an aid in associating the SOLIDS statement with the appropriate PROPERTY statement. If given, sid must match the sid on the PROPERTY statement, or an error condition results. When NORMALIZE is used, the compositions are normalized as required to agree with the specified rate.

STREAM

NORMALIZE

Chapter 9.4

STREAMS WITH SOLIDS 122

Solids Particle Size Distribution

PSD COMPONENT= i1, {j2}, DATA= value, value, ..., {STREAM= sid} This optional statement supplies data representing the particle size distribution of solids. The distribution intervals must first be defined on an ATTRIBUTE PSD statement in the COMPONENT DATA Category of input. Data entered here specify the fraction of each component distributed to each interval. A separate PSD statement is allowed for each component having a phase of LS, VLS, or S declared in COMPONENT DATA. COMPONENT The PSD data affect all components in sequence from component number cno1 through cno2. If cno2 is not given, only cno1 is affected. Supplied values represent the fraction of each component solids distributed to each particle size interval. This entry is optional. If given, the sid must match the sid given on the PROPERTY statement.

DATA STREAM

Solids GENERAL Attributes

GENERAL COMPONENT= cno1, {cno2}, DATA= value, ..., {STREAM= sid} This statement allows definition of a vector of user-defined solid component attributes. Each stream allows a separate GENERAL attribute statement for each component having a phase of LS, VLS, or S declared in the COMPONENT DATA section of input. While not utilized directly by PRO/II, the data is available to User-added Subroutines or user-defined In-line Procedures. COMPONENT The PSD data affect all components in sequence from component number cno1 through cno2. If cno2 is not given, only cno1 is affected. Supplied values represent the value of each GENERAL attribute in sequence. The existing PRO/II unit operations do not use these values; however, they may be accessed in a User-added Subroutine or In-line Procedure provided by the user. A minimum of one data value is required. This entry is optional. If given, the sid must match the sid given on the PROPERTY statement.

DATA

STREAM

Examples
E9.4-1: Stream Containing Fluid and Solid Phases
Set up the STREAM DATA input for the following stream:

Chapter 9.4

STREAMS WITH SOLIDS 123

Definition Of Stream FD-1 Temperature, F Pressure, psia Rate, lb/hr Liquid Composition Component 1 2 3 Solid Rate Component 4 5 6 Interval 10.0 250.0 20.0 1 ____ 0.01 40.0 2000.0 16000.0 wt. fraction 0.25 0.50 0.25 lb-mole/hr lb/hr lb-mole/hr 2 ____ 0.70 3 ____ 0.2 4 ____ 0.09

PSD (fraction) GENERAL attributes components 5, 6 PROP

1.1

2.2

3.3

STREAM= FD-1, TEMP(F)= 40.0, PRESSURE(PSIA)= 2000, & RATE(WT, LB/HR)= 16000.0, & COMP(WT)= 1, 0.25 / 2, 0.50 / 0.25 SOLID STREAM=FD-1, COMP(M)= 4, 10.0 / 6, 20.0 SOLID STREAM=FD-1, COMP(WT)= 5, 250.0 PSD STREAM= FD-1, COMP=4, 6, & DATA= 0.01, 0.7, 0.2, 0.09 GENERAL STREAM=FD-1, COMP= 5, 6, & DATA=1.1, 2.2, 3.3

E9.4-2: Stream Containing Only Solids

Define stream FD-2 to model only the solids from stream FD-1 of the previous example. Apply the particle size distribution only to components 4 and 6 (skipping component 5). PROP STREAM=FD-2, TEMP(F)=40.0, PRESSURE(PSIA)=2000, SOLID STREAM=FD-2, COMP(M)= 4, 10.0/ 6, 20.0 SOLID STREAM=FD-2, COMP(WT)=5, 250.0 PSD STREAM=FD-2, COMP=4, DATA= 0.01, 0.7, 0.2, 0.09 PSD STREAM=FD-2, COMP=6, DATA= 0.01, 0.7, 0.2, 0.09

Chapter 9.4

STREAMS WITH SOLIDS 124

9.5 Stream Documentation

Keyword Summary Naming Streams (optional)
NAME sid, name1, {name2, name3} / ...

Industry Specific Stream Printout Requests (optional)

OUTPUT FORMAT= GAS, CHEMICAL, REFINE, PROPLIST, MATERIAL, SHORTPROP, STREAMSUMM, DRYSTREAMSUMM, COMPMOLAR, FREEWATERPROP, DRYREFINERY, COMPWEIGHT, format-id, {NSTREAM= no, DESCRIPTION= text}, STREAM=ALL or STREAM= sid, SPTP=ON/OFF...}

User-Defined Output Formats (conditional)

FORMAT ID=format-id, {TITLE=text, SID, NAME, NUMBERING=SEQUENCE or COMP or NONE, PAGE, LINE, PHASE, LINK, DOUBLINE, THERMO, TEXT, WET or DRY, STD, NML, XSI, TOTAL or LIQUID or VAPOR or SOLID or AQUEOUS, TEMPERATURE(utemp), PRESSURESURE(upres), RATE(urate {, ASTD}), ARATE(LV or GV or M or WT), SRATE (urate, MMG), CRATE(urate, i, j), SCRATE( ulvrate or ugvrate, I, j) CPCT(upct, M or WT or LV or GV, i, j), CFRAC(ufrac, M or WT or LV or GV, i, j), FWPCT(upct, M or WT or LV), FWFRAC(ufrac, M or WT or LV), TWPCT(upct, M or WT or LV), TWFRAC(ufrac, M or WT or LV), HCWFRAC(M or WT or LV), HCWPCT(M or WT or LV), FWTH(uduty), FWENTHALPY(M or WT, uenth), FWET(M or WT, uentro), LRATE(urate, i, j)=name, LPCT(upct, M or WT or LV), LFRAC(ufrac, M or WT or LV), VFRACTION(ufrac, M or W ), SFRACTION(ufrac, M), ENTHALPY(M or WT, uenth), HTOTAL (uduty), ENTROPY(M or WT, uentro), STOTAL(uenth, utemp), DENSITY(uLdens), SDENSITY(LV or GV, uLdens {, ASTD}), API, SPGR(WATER or AIR), TBP, TBPWT, TBP10, D86, D86C, D1160, D1078, D1580, D2887, TC(utemp), PC(upres), VC, ZC, TR, PR, VR, ACENTRIC, WATSONK, ZFACTOR, ZKVA, NMWS(WT), TOTS(WT),

Chapter 9.5

STREAM DOCUMENTATION 125

NMWH(WT, uenth), NBP(utemp, M or WT or LV), ABP(utemp, M or WT or LV), BPAT(upres), BTAP(utemp), DPAT(upres), DTAP(utemp), MW, CP(uCp, M or WT), CV(uCp, M or WT), CPRATIO, TCOND(ucond), VISCOSITY(uvisc), KVIS(utemp), SURFACE(usurf), 1 RVP(basis), TVP(upres), sproperty (qualifier), GHV(uenergy, uvvol), LHV(uenergy, uvapvol), C3PLUS, C2PLUS, PH, IONSTRENGTH} 1 All special refinery properties may be defined in the stream output format. See Table 9.5-3.

Stream Comments (optional)

NOTES STREAM=sid, TEXT= descriptive text

General Information
Three documentation related features of PRO/II are described in this section. The first allows the user to identify streams with a 12-character NAME. This description is used for output documentation only and does not impact the simulation calculations in any way. The second allows the user to select alternate stream output formats. SimSci has grouped stream properties together to target the specific needs of the gas processing, refining, and chemicals industry through separate reports. The user may select none, any, or all of the stream reports. Streams may be grouped together in separate reports and identified with a description field. The third feature allows users to define their own stream output formats. This definition is input by means of the FORMAT statement.

Naming Streams (optional)

NAME sid, name / ... The NAME statement supplies optional descriptive names for any streams in the flow sheet. This description is used for output documentation only and does not impact the simulation calculations in any way. An error condition results if NAME is supplied on the PROPERTY statement, as well as the NAME statement. Sid Name Stream identifier as supplied on the PROPERTY statement or as a product from any PRO/II unit operation. Stream names (or stream descriptions) each may contain up to 40 alphanumeric characters. However, most fields used to display a stream name are only 12 characters wide. If the stream name exceeds 12 characters, it will be printed on multiple lines. For this reason, the user may embed commas in the name to control printing on multiple lines. Each comma is interpreted as a line throw.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 9.5

values given are defaults

STREAM DOCUMENTATION 126

Industry Specific / User-Defined Stream Printout Requests

(optional)
OUTPUT FORMAT= GAS, CHEMICAL, REFINE, PROPLIST, MATERIAL, SHORTPROP, STREAMSUMM, DRYSTREAMSUMM, COMPMOLAR, FREEWATERPROP, DRYREFINERY, COMPWEIGHT, format-id, {NSTREAM= no, DESCRIPTION= text}, STREAM=ALL or STREAM= sid, SPTP=ON/OFF...} This statement allows the user to request additional reports of selected stream data. A maximum of 20 OUTPUT reports may be requested. Each OUTPUT statement requests a single report. Predefined reports are available for the natural gas, oil refining, and chemicals industries. Alternatively, a format ID (format-id) may be specified to reference a format identified by the given format-id in the FORMAT statement. This statement also allows streams to be grouped together and identified with a description field for special reports. Each report includes all streams in the problem, unless the user selects individual streams. In the latter case, streams appear in the report in the order of appearance on the STREAMS entry. A stream may appear any number of times in a single report, and may appear in any number of reports. For mixed-phase streams, rates and properties are printed for both the liquid and vapor phases. Note that the standard stream summary may be suppressed by selecting the PRINT STREAM=PART option in the General Data Category (Section 5).

FORMAT

This entry selects the type of report desired. It is a required entry. Examples of each output report format are given on the following pages. Options include: GAS CHEMICAL REFINE PROPLIST MATERIAL SHORTPROP STREAMSUMM DRYSTREAMSUMM COMPMOLAR FREEWATERPROP DRYREFINERY COMPWEIGHT Selects the Gas Processing report Selects the Chemicals report Selects the Refining report. Selects the Property Label report Selects the Material Balance report Selects the Short Property report Selects the Stream Summary report Selects the Dry Stream report Selects the Component Molar report Selects the Free water report Selects the Dry Refinery report Selects the Component Weight report

Chapter 9.5

STREAM DOCUMENTATION 127

format-id

An alphanumeric string of up to 80 characters. Each format-id uniquely identifies one format and may not be reused to identify a different format.

(GAS, CHEM, REFI, PROPLIST, MATERIAL, SHORTPROP, STREAMSUMM, DRYSTREAMSUMM, COMPMOLAR, FREEWATERPROP, DRYREFINERY and COMPWEIGHT are reserved entries and may not be used to identify a user-defined format.) NSTREAM This option specifies the number of streams printed across the page. Table 9.5-1 shows valid NSTREAM values. The maximum (default) number of streams is set by the WIDTH option on the PRINT statement of GENERAL DATA (see Section 5).

Table 9.5-1 Maximum Number of Streams Across a Page GENERAL DATA PRINT Statement WIDTH= 80 (default) WIDTH= 120 WIDTH= 132 DESCRIPTION Maximum Streams per Page 4 7 8

This option supplies text that replaces the default heading normally printed in the page header of each report. The text may contain up to 40 alphanumeric characters, including embedded blanks. Delimiter characters are not allowed within the text, and a comma terminates text entry. This option allows the user to limit the report to show only specific streams. Streams appear in the report in the order they appear on this entry. If the STREAM entry is omitted, or if the STREAMS=ALL option appears, the report includes all streams in the problem. Alternatively, a list of valid stream id's may be supplied which will result in only those streams reported in this report. Streams with zero flow are always ignored. An error condition may result if a stream id corresponds to one of the valid keywords on the OUTPUT statement. These should be avoided.

STREAMS

SPTPRINT

This option is ON, by default. Selecting the OFF option will stop printing the corresponding data in OUTPUT.

Chapter 9.5

STREAM DOCUMENTATION 128

Sample Gas Report

SIMULATION SCIENCES INC. R PAGE P-16 PROJECT APPBRIEF PRO/II VERSION 9.0 ELEC V7.0 PROBLEM G7 OUTPUT SIMSCI GAS PROCESSOR PROPERTIES SET MAR-2010 ========================================================================= STREAM ID NAME PHASE THERMO ID ----TOTAL STREAM 1 WET GAS VAPOR SET01 ----130.00 720.000 40.6669 5614.8188 0.5970 106.3171 0.0116 0.0107 5.3114E-03 83.72 720.000 4279.2766 78929.9801 7.8410 99.3407 1082.3728 977.8134 1356.3454 80.71 720.000 45.4634 5745.5891 0.4720 82.1490 72.9921 66.8454 34.9437 3 LEAN TEG LIQUID SET01 2 DRY GAS VAPOR SET01 4 RICH TEG LIQUID SET01

TEMPERATURE, F 80.00 PRESSURE, PSIG 720.000 RATE, LB-MOL/HR 4284.0730 RATE, LB/HR 79060.7503 ENTHALPY, MM BTU/HR 7.7163 ENTHALPY, BTU/LB 97.5992 TOTAL GHV, BTU/STD FT3 1081.9354 TOTAL LHV, BTU/STD FT3 977.4279 WOBBE INDEX,BTU/STD FT3 1355.4346 ----VAPOR PHASE ------

RATE, LB-MOL/HR 4284.0730 RATE, LB/HR 79060.7503 ACT RATE, FT3/MIN 504.4484 STD VAP RATE(1),M FT3/H 1625.7348 RATE C2+, GAL/M STD FT3 2.8796 RATE C3+, GAL/M STD FT3 0.7055 ENTHALPY, MM BTU/HR 7.7163 ENTHALPY, BTU/LB 97.5992 CP, BTU/LB-F 0.5929 CV, BTU/LB-F 0.3966 CP/CV RATIO 1.4952 ENTROPY, BTU/LB-F 2.4247 IDEAL GHV, BTU/STD FT3 1081.9354 IDEAL LHV, BTU/STD FT3 977.4279 WOBBE INDEX,BTU/STD FT3 1355.4346 MOLECULAR WEIGHT 18.4546 ACT DENSITY, LB/GAL 0.3492 COMPRESSIBILITY (Z) 0.8962 VISCOSITY, CP 0.0111 COND, BTU/HR-FT-F 0.0186 PSEUDO CRIT. TEMP, F -86.0423 PSEUDO CRIT. PRES, PSIG 670.3450

N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A

4279.2766 78929.9801 509.1524 1623.9146 2.8737 0.7037 7.8410 99.3407 0.5921 0.3979 1.4879 2.4293 1082.3728 977.8134 1356.3454 18.4447 0.3454 0.8994 0.0111 0.0187 -86.5021 669.1244

N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A

(1) STANDARD VAPOR VOLUME IS 379.49 FT3/LB-MOLE (60 F AND 14.696 PSIA)

Chapter 9.5

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SIMULATION SCIENCES INC. PROJECT APPBRIEF PROBLEM G7

PAGE P-17 VERSION 9.0 ELEC V7.0 OUTPUT SIMSCI GAS PROCESSOR PROPERTIES SET MAR-2010 ======================================================================== STREAM ID NAME PHASE THERMO ID ----LIQUID PHASE 1 WET GAS VAPOR SET01 ----N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 40.6669 5614.8188 10.2225 9.9767 0.5970 106.3171 0.4646 138.0686 9.1544 1.1251 10.1949 0.1134 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 45.4634 5745.5891 10.5350 10.3804 0.4720 82.1490 0.4686 126.3785 9.0897 1.1065 22.0826 0.1109 3 LEAN TEG LIQUID SET01 2 DRY GAS VAPOR SET01 4 RICH TEG LIQUID SET01

R PRO/II

RATE, LB-MOL/HR RATE, LB/HR ACT RATE, GAL/MIN STD LV RATE, GAL/MIN ENTHALPY, MM BTU/HR ENTHALPY, BTU/LB CP, BTU/LB-F MOLECULAR WEIGHT ACT DENSITY, LB/GAL STD SP.GR. VISCOSITY, CP COND, BTU/HR-FT-F

Chapter 9.5

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Sample Chemical Report

SIMULATION SCIENCES INC. R PAGE P-13 PROJECT R3R PRO/II VERSION 9.0 ELEC V7.0 PROBLEM STD OUTPUT SIMSCI CHEMICALS PROCESSOR PROPERTIES SET MAR 2010 ======================================================================== STREAM ID NAME PHASE THERMO ID 9 NAPHTHA WET LIQUID GS01 10 KEROSENE WET LIQUID GS01 11 DIESEL WET LIQUID GS01 12 GAS OIL WET LIQUID GS01

----- TOTAL STREAM ----TEMPERATURE, F 110.00 PRESSURE, PSIG 5.300 RATE, LB-MOL/HR 2989.7541 RATE, LB/HR 296641.2258 ENTHALPY, MM BTU/HR 11.4283 ENTHALPY, M BTU/LB-MOL 3.8225 ENTHALPY, BTU/LB 38.5255 MOLECULAR WEIGHT 99.2193 MOLE FRACTION LIQUID 1.0000 WEIGHT FRACTION LIQUID 1.0000 PSEUDO CRIT. TEMP, F 527.6247 PSEUDO CRIT. PRES, PSIG 443.6770 ----- VAPOR PHASE -----RATE, LB/HR ACT RATE, FT3/MIN STD VAP RATE(1), M FT3/HR CP, BTU/LB-F CV, BTU/LB-F MOLECULAR WEIGHT ACT DENSITY, LB/FT3 COMPRESSIBILITY (Z) ----- LIQUID PHASE RATE, LB/HR ACT RATE, BBL/HR ACT RATE, GAL/MIN STD LV RATE, BBL/HR CP, BTU/LB-F MOLECULAR WEIGHT ACT DENSITY, LB/BBL VISCOSITY, CP COND, BTU/HR-FT-F

392.08 11.800 966.0499 173644.5440 31.7974 32.9148 183.1176 179.7470 1.0000 1.0000 785.6365 319.3160

523.05 12.500 677.5698 172674.2557 44.4862 65.6556 257.6311 254.8435 1.0000 1.0000 933.3261 260.7756

648.94 13.300 629.0741 208233.9456 70.1023 111.4373 336.6518 331.0165 1.0000 1.0000 1051.9221 217.3842

N/A N/A N/A N/A N/A N/A N/A N/A

N/A N/A N/A N/A N/A N/A N/A N/A

N/A N/A N/A N/A N/A N/A N/A N/A

N/A N/A N/A N/A N/A N/A N/A N/A

----296641.2258 1186.9248 830.8448 1149.8124 0.4884 99.2193 249.9245 0.3645 0.0704

173644.5440 714.3386 500.0355 600.4130 0.6026 179.7470 243.0846 0.2732 0.0493

172674.2557 703.7724 492.6392 566.6341 0.6553 254.8435 245.3555 0.2693 0.0426

208233.9456 851.8797 596.3139 657.0876 0.7000 331.0165 244.4408 0.2686 0.0377

(1) STANDARD VAPOR VOLUME IS 379.49 FT3/LB-MOLE (60 F AND 14.696 PSIA)

Chapter 9.5

STREAM DOCUMENTATION 131

Sample Refinery Report

SIMULATION SCIENCES INC. PROJECT R3R PROBLEM APPBRIEFS

R
PRO/II VERSION 9.0 ELEC V7.0 OUTPUT REFINERY PROCESSOR PROPERTIES SET

PAGE P-3 SIMSCI MAR-2010

============================================================================== STREAM ID 9 10 11 12 NAME NAPHTHA KEROSENE DIESEL GAS OIL PHASE WET LIQUID DRY LIQUID DRY LIQUID DRY LIQUID ----- TOTAL STREAM - WET BASIS (INCLUDES ANY FREE AND DISSOLVED WATER) ----TEMPERATURE, F 110.00 464.75 628.52 757.01 PRESSURE, PSIG 5.300 11.800 12.500 13.300 RATE, LB-MOL/HR 2878.6843 1047.0974 574.7708 715.2158 RATE, LB/HR 279901.5000 184786.0313 144889.3594 236614.6250 ENTHALPY, MM BTU/HR 3.4379 38.2675 45.9035 95.7849 ENTHALPY, BTU/LB 12.2827 207.0908 316.8175 404.8142 MOLECULAR WEIGHT 97.2324 176.4745 252.0820 330.8297 ----- VAPOR PHASE - WET BASIS (INCLUDES WATER VAPOR) ----N/A N/A N/A N/A RATE, LB/HR ACT RATE, FT3/MIN N/A N/A N/A N/A STD VAP RATE(1), M FT3/HR N/A N/A N/A N/A CP, BTU/LB-F N/A N/A N/A N/A CV, BTU/LB-F N/A N/A N/A N/A MOLECULAR WEIGHT N/A N/A N/A N/A ACT DENS, LB/FT3 N/A N/A N/A N/A COMPRESSIBILITY (Z) N/A N/A N/A N/A STD SP.GR. (AIR, 60F) N/A N/A N/A N/A ----- LIQUID PHASE - WET BASIS (INCLUDES ANY FREE AND DISSOLVED WATER) ----279901.5000 184786.0313 144889.3594 236614.6250 RATE, LB/HR ACT RATE, GAL/MIN 788.5455 568.9902 451.8407 740.1091 STD LV RATE, BBL/HR 1090.2252 641.7003 477.0454 747.7712 STD LV RATE, BBL/DAY 26165.3594 15400.7793 11449.0703 17946.4785 CP, BTU/LB-F 0.5059 0.7139 0.7474 0.7706 MOLECULAR WEIGHT 97.2324 176.4745 252.0820 330.8297 ACT DENSITY, LB/BBL 248.4709 227.3325 224.4648 223.7912 STD API GRAVITY 61.4902 40.5629 31.6351 25.0855 VISCOSITY, CP 0.3645 0.2732 0.2693 0.2686 (1) STANDARD VAPOR VOLUME IS 379.49 FT3/LB-MOLE (60 F AND 14.696 PSIA)

Chapter 9.5

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Sample Refinery Report (continued)

SIMULATION SCIENCES INC. PROJECT R3R PROBLEM APPBRIEFS

PAGE P-4

PRO/II VERSION 9.0 ELEC V7.0 OUTPUT SIMSCI REFINERY PROCESSOR PROPERTIES SET MAR-2010 =========================================================================== STREAM ID 9 10 11 12 NAME NAPHTHA KEROSENE DIESEL GAS OIL PHASE WET LIQUID WET LIQUID WET LIQUID WET LIQUID THERMO ID GS01 GS01 GS01 GS01 --- TOTAL STREAM - WET BASIS (INCLUDES ANY FREE AND DISSOLVED WATER) --TEMPERATURE, F 110.00 392.08 523.05 648.94 PRESSURE, PSIG 5.300 11.800 12.500 13.300 RATE, LB-MOL/HR 2989.7541 966.0499 677.5698 629.0741 RATE, LB/HR 296641.2258 173644.5440 172674.2557 208233.9456 ENTHALPY, MM BTU/HR 11.4283 31.7974 44.4862 70.1023 ENTHALPY, BTU/LB 38.5255 183.1176 257.6311 336.6518 MOLECULAR WEIGHT 99.2193 179.7470 254.8435 331.0165 RVP, PSI 14.1905 0.9401 0.8846 0.8851 TVP, PSIG 0.3877 -13.7038 -13.7483 -13.7478 --- VAPOR PHASE - WET BASIS (INCLUDES WATER VAPOR) --RATE, LB/HR N/A N/A ACT RATE, FT3/MIN N/A N/A STD VAP RATE(1), M FT3/HR N/A N/A CP, BTU/LB-F N/A N/A CV, BTU/LB-F N/A N/A MOLECULAR WEIGHT N/A N/A ACT DENS, LB/FT3 N/A N/A COMPRESSIBILITY (Z) N/A N/A STD SP.GR. (AIR, 60F) N/A N/A

N/A N/A N/A N/A N/A N/A N/A N/A N/A

N/A N/A N/A N/A N/A N/A N/A N/A N/A

--- LIQUID PHASE - WET BASIS (INCLUDES ANY FREE AND DISSOLVED WATER) --RATE, LB/HR 296641.2258 173644.5440 172674.2557 208233.9456 ACT RATE, GAL/MIN 830.8448 500.0355 492.6392 596.3139 STD LV RATE, BBL/HR 1149.8124 600.4130 566.6341 657.0876 STD LV RATE, BBL/DAY 27595.4495 14409.8855 13599.1942 15770.0750 CP, BTU/LB-F 0.4884 0.6026 0.6553 0.7000 MOLECULAR WEIGHT 99.2193 179.7470 254.8435 331.0165 ACT DENSITY, LB/BBL 249.9245 243.0846 245.3555 244.4408 STD API GRAVITY 60.5524 39.8220 31.0921 24.8493 VISCOSITY, CP 0.3645 0.2732 0.2693 0.2686 (1) STD VAPOR VOLUME is 379.49 FT3/LB-MOLE (60 F and 14.696 PSIA)

Chapter 9.5

STREAM DOCUMENTATION 133

Sample Property Label List

Sample Short Property Label List

Sample Free Water Properties List

Chapter 9.5

STREAM DOCUMENTATION 134

Sample Material Balance List

Chapter 9.5

STREAM DOCUMENTATION 135

Sample Stream Summary Report

Chapter 9.5

STREAM DOCUMENTATION 136

Sample Dry Stream Summary Report

Chapter 9.5

STREAM DOCUMENTATION 137

Sample Component Molar Rates Report

Chapter 9.5

STREAM DOCUMENTATION 138

Sample Dry Refinery Report

Chapter 9.5

STREAM DOCUMENTATION 139

Sample Component Weight Rates Report

Chapter 9.5

STREAM DOCUMENTATION 140

User-Defined Output Formats (conditional)

FORMAT ID=format-id, {TITLE=text, SID, NAME, NUMBERING=SEQUENCE or COMP or NONE, PAGE, LINE, PHASE, LINK, DOUBLINE, THERMO, TEXT, WET or DRY, STD, NML, XSI, TOTAL or LIQUID or VAPOR, or SOLID or AQUEOUS, TEMPERATURE(utemp), PRESSURESURE(upres), RATE(basis, urate {, ASTD}), ARATE(LV or GV or M or WT), SRATE (urate, MMGV), CRATE(urate, i, j), SCRATE( ulvrate or ugvrate, I, j) CPCT(upct, M or WT or LV or GV, i, j), CFRAC(ufrac, M or WT or LV or GV, i, j), FWPCT(upct, M or WT or LV), FWFRAC(ufrac, M or WT or LV), TWPCT(upct, M or WT or LV), TWFRAC(ufrac, M or WT or LV), HCWFRAC(M or WT or LV), HCWPCT(M or WT or LV), FWTH(uduty), FWENTHALPY(M or WT, uenth), FWET(M or WT, uentro), LRATE(urate, i, j)=name, LPCT(upct, M or WT or LV), LFRAC(ufrac, M or WT or LV), VFRACTION(ufrac, M or W ), SFRACTION(ufrac, M), ENTHALPY(M or WT, uenth), HTOTAL (uduty), ENTROPY(M or WT, uentro), STOTAL(uenth, utemp), DENSITY(uLdens), SDENSITY(LV or GV, uLdens {, ASTD}), API, SPGR(WATER or AIR), TBP, TBPWT, TBP10, D86, D86C, D1160, D1078, D1580, D2887, TC(utemp), PC(upres), VC, ZC, TR, PR, VR, ACENTRIC, WATSONK, ZFACTOR, ZKVA, NMWS(WT), TOTS(WT), NMWH(WT, uenth), NBP(utemp, M or WT or LV), ABP(utemp, M or WT or LV), BPAT(upres), BTAP(utemp), DPAT(upres), DTAP(utemp), MW, CP(uCp, M or WT), CV(uCp, M or WT), CPRATIO, TCOND(ucond), VISCOSITY(uvisc), KVIS(utemp), SURFACE(usurf), 1 RVP(basis), TVP(upres), sproperty (qualifier), GHV(uenergy, uvvol), LHV(uenergy, uvapvol), C3PLUS, C2PLUS, PH, IONSTRENGTH}

All special refinery properties may be defined in the stream output format. See Table 9.5-3.

FORMAT statements may be used to create special stream component and/or property reports. Up to 10 user defined FORMAT statements are allowed per problem. These must be placed in the Stream Data Category. The OUTPUT statement (as described earlier) is used to select the groups of streams to be printed with each user defined FORMAT. Each FORMAT definition may be used for multiple OUTPUT reports as desired. Note that the FORMAT statement does not generate output reports except when used in conjunction with the OUTPUT statement.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 9.5

values given are defaults

STREAM DOCUMENTATION 141

The user has complete control of paging, heading and line spacing when using the FORMAT option. Property calculations may be performed on total, liquid or vapor bases and on wet or dry bases. When both liquid and vapor properties are requested, the liquid and vapor portions for mixed phase streams are reported separately. A large selection of printout keywords are available, with up to 250 entries allowed on a single FORMAT statement. Note that a single FORMAT definition may be used to describe several pages of printout for each group of streams requested via an OUTPUT statement. The order of appearance of keywords determines the order and basis on which properties are generated and printed. For example, FORMAT ID=FMT1, ...., DRY, VAPOR, MW, RATE(WT), TC, WET, MW, RATE(WT) generates dry vapor molecular weight, weight flow, and mole average critical temperature followed by vapor wet mole weight and weight flow. Calculation and printout basis keywords (WET or DRY, TOTAL or LIQUID or VAPOR or SOLID or AQUEOUS) remain in effect until they are reset by appearance of another keyword within their grouping. All properties selected after this keyword is used are calculated on that basis. Default bases are WET and TOTAL. Some properties apply only to certain phases and may not be appropriate for a given phase. For example, liquid volume percents are inappropriate for VAPOR properties. Similarly, vapor phase properties cannot be reported for an all liquid stream. For these cases, the requested properties are reported as zeros. Note that no warning messages are given. Note also that some properties are not available for mixed phase streams on a total stream basis. For example, actual flow rate on a volume basis is not available for mixed phase streams. In the following descriptions, the qualifiers WT, LV and GV which define the basis to be weight, liquid volume and gas volume have aliases of W, V and G, respectively.

ID

Format identifier, an alphanumeric string of one to 80 characters. Each format-id uniquely identifies one format and may not be reused to identify a different format. GAS, CHEM, REFI, PROPLIST, MATERIAL, SHORTPROP, STREAMSUMM, DRYSTREAMSUMM, COMPMOLAR, FREEWATERPROP, DRYREFINERY and COMPWEIGHT are reserved entries and may not be used to identify a user-defined format.

Chapter 9.5

STREAM DOCUMENTATION 142

TITLE

Centered text to be printed within the user-defined stream summary report. This text may be up to 60 characters long ending with a comma. Blanks are allowed but delimiters are not. Any number of 10 TITLE keywords may be used in any FORMAT statement. However, PRO/II allows only as many as will fit on one line of text. If several consecutive TITLE keywords are used as the first printout options on the FORMAT statement, it will result in a title block to be printed beginning on the first line after the standard page header.

NAME NUMBERING

Print stream names, as assigned in the Stream Data Category. When reporting component flow rates by ranges using LRATE and CRATE, or CPCT or CFRAC, components may be renumbered, or reported using the flowsheet component numbers. The choices are: This is the default. The components are numbered in the order reported. Lumped components (using the LRATE keyword) are reported as a single component number. Numbers continue to increase in sequence until a keyword other than LRATE or CRATE or CPCT or FRACT is given. Components are reported using the flowsheet component numbers. Components are unnumbered.

SEQUENCE

COMPONENT NONE

The following example illustrates how the NUMBERING keyword works: FORMAT ID=1, NUMBERING=SEQUENCE, CRATE(1,3), & LRATE(4,6)=XYZ, CRATE(7,8), NUMBERING=COMPONENT, & CRATE(1,3), LRATE(4,6)=XYZ, CRATE(7,8), NUMBERING=NONE, & CRATE(1,3), LRATE(4,6)=XYZ, CRATE(7,8) This produces a report in the following sequence: Number 1 2 3 4 5 6 1 2 ID cno1 cno2 cno3 XYZ cno7 cno8 cno1 cno2 Rate(moles/hr) rate of component 1 rate of component 2 rate of component 3 rate of components 4,5,6 rate of component 7 rate of component 8 rate rate

Chapter 9.5

STREAM DOCUMENTATION 143

3 LUMPED 7 8

cno3 XYZ cno7 cno8 cno1 cno2 cno3 XYZ cno7 cno8

rate rate rate rate rate rate rate rate rate rate

SID PAGE

Print stream ID Begin a new page and print a page header. The description and stream ids are also written. The first page throw (form feed) at the beginning of the report is automatic. It is thus unnecessary to start the FORMAT with a PAGE keyword. Generates one blank line in the report. Print stream phases, MIXED, LIQUID, VAPOR or SOLID. Print the unit id and column tray for which the stream is a feed or product. For streams fed to more than one unit, only the first unit id will be printed. Generates two blank lines in the report. Print the thermo set ID. Added for SPT compatibility. Computes properties including or excluding water, respectively. A descriptive line is also written. Default is WET. Forces report in SI UOMs from point where XSI appears. Controls label text for standard condition values (Standard or Normal) Compute properties on a total stream basis (TOTAL default), or only liquid phase properties (LIQUID) or only vapor phase properties (VAPOR) or only solid phase properties (SOLID) or only aqueous phase properties(AQUEOUS). A descriptive label is also written. Stream temperature. Stream pressure. Stream rate at standard conditions using a specific unit of measure. When the basis (mole, weight, liquid volume, or gas volume) is not entered explicitly, it is derived from the urate

LINE PHASE LINK

DOUBLINE THERMO TEXT WET or DRY XSI STD or NML TOTAL or LIQUID or VAPOR or SOLID or AQUEOUS TEMPERATURE PRESSURE RATE(basis, urate)

Chapter 9.5

STREAM DOCUMENTATION 144

qualifier. For example, if KG/HR is supplied, then the basis defaults to WT. Note that on a total stream basis, mixed phase streams and vapor streams are printed in liquid volume units when RATE(LV) is selected. Similarly, on a total stream basis, mixed phase streams and liquid streams are printed in vapor volume units when RATE(GV) is selected. RATE( LV or GV, ASTD, urate) When the basis is LV or GV, adding ASTD reports rates at adjusted standard conditions instead of at PRO/II default standard conditions. ARATE(basis) The actual flowing rate at operating temperature and pressure. Basis may be LV (liquid volume - default), GV (gas volume), M (mole), or WT (weight). Does not support a rate UOM. Same as RATE (stream rate at standard conditions) but can accept millions of gas volume (MMGV) qualifier as a basis. (This option does not accept the ASTD qualifier).

SRATE(MMGV)

CRATE(urate, i,j)

Stream component flow rates at standard conditions for components i through j. CRATE accepts a specific rate UOM, while SCRATE accepts basis qualifiers M (mole - default), WT SCRATE( ulvrate or (weight), LV (liquid volume) or GV (gas volume. If no component ugvrate, I, j) range is given, then all component flow rates are tabulated individually. There are some special rules concerning the numbering of lumped components and identifying the printout with a COMPONENT RATE header. The first time a LRATE or CRATE appears, the COMPONENT MOLE/VOLUME/WEIGHT RATE header is printed out. The first component is then component one. Subsequent components, whether lumped or normal, are numbered sequentially as they are printed. This is true for all LRATE or CRATE entries that immediately follow, provided the basis (M, WT, LV or GV) remains the same. If the basis is changed or another keyword is intervening, then COMPONENT RATE appears again and the component numbering starts over. CPCT(upct, ubasis, I, j) Stream component percents or fractions for components i through j at standard conditions on mole (M - default), CFRAC(ufrac, ubasis, I, j) weight (WT), liquid volume (LV) or gas volume (GV) basis. If no component range is given, then all component percents or fractions are tabulated. FWPCT(upct, ubasis) FWFRAC(upct, ubasis) TWPCT(upct, ubasis) TWFRAC(upct, ubasis) HCWPCT(basis), HCWFRAC(basis), FWTH(uduty) Free water percent or fraction on mole (M -default), weight (WT) or liquid volume (LV) basis. Total water percent or fraction on mole (M -default) or weight (WT) or liquid volume (LV) basis. Percent or fraction water in the hydrocarbon liquid phase on mole (M - default), weight (WT) or liquid volume (LV) basis. Free water total enthalpy on mole basis

Chapter 9.5

STREAM DOCUMENTATION 145

FWENTHALPY(M or WT, uenth), FWET(M or WT, uentro),

Free water specific enthalpy on mole(M-default) or weight (WT). Free water specific entropy on mole(M-default) or weight (WT).

LRATE(urate, i, j)= name Lumped flow rate for components i through j using a specific rate UOM. The name given as data to the LRATE keyword is used to label the value. If no name is supplied, the label will appear as COMPS i-j. LPCT(upct, basis), LFRAC(ufrac, basis) VFRAC(ufrac,basis) SFRAC(ufrac,basis) ENTHALPY (uenth, M or WT) HTOTAL(uduty) Stream liquid percent or fraction on a mole (M - default), weight (WT) or liquid volume (LV) basis. Stream vapor fraction on a mole (M - default) or weight (WT) basis. Stream solid fraction on a mole (M - default) basis. Stream enthalpy in default output units. ENTHALPY may be requested on a mole (M - default) or on weight (WT) basis. Total stream flow enthalpy. Accepts a duty UOM qualifier. Stream entropy on a mole (M - default) or weight (WT) basis suing a specific entropy UOM.

ENTROPY (uentro, M or WT) STOTAL(uenth, utemp) DENSITY(uLiqdens)

Total stream flow entropy. Accepts an enthalpy UOM and a temperature UOM to derive the entropy UOM. Stream density at flowing conditions. Accepts a liquid density UOM.

SDENSITY (uLden, LV or GV) Standard condition stream density using a specific UOM. LV (the default) specifies liquid volume basis. GV specifies gas volume basis. SDENSITY (uLden, LV or GV, ASTD) Standard condition stream densities ASTD changes to rates to adjusted standard conditions API Standard condition stream API gravity.

SPGR(WATER or AIR) Standard condition stream specific gravity. The valid qualifier is either WATER (default) which reports standard liquid density as measured against water at 60 F and 1 atm, or AIR, which reports standard vapor density as measured against air at 60 F and 1 atm (or standard conditions as defined in the General Data Category). TBP, TBP10, D86, D86C, D1078, D1160, D1580, D2887 TBPWT TC(utemp), PC(upres), Individual TBP, TBP 10%, D86, D86 cracking, D1078, D1160, D1580, and D2887 assay curves. Cuts are reported as liquid volume percentages. Individual TBP assay curve reported as weight percentages. Stream critical temperature, critical pressure, critical volume and critical compressibility as computed with Kay's rule. VC and ZC do

Chapter 9.5

STREAM DOCUMENTATION 146

VC, ZC TR, PR, VR ACENTRIC WATSONK ZFACTOR ZKVAL NMWS(WT) TOTS(WT) NMWH(WT, uenth), NBP(basis, utemp) ABP(basis, utemp) BPAT(upres), DPAT(upres) BTAP(utemp), DTAP(utemp) MW CP(basis, uCp) CV(basis, uCp)

not accept any qualifiers or arguments. Stream reduced temperature, pressure, and volume as computed with Kays rule. These are dimensionless values. Stream mole average acentric factor. Stream Watson characterization factor. Compressibility factor. Compressibility factor calculated from K-Value. Non-Molecular solid mass flow Total solid mass flow Non-Molecular solid enthalpy on weight (WT) basis. Stream average normal boiling point in default temperature units. The allowable bases are mole average (M - default), weight average (WT) and liquid volume average (LV). Boiling point pressure and dew point pressure at the actual flowing temperature of the stream using a specified pressure UOM. Boiling temperature and dew point temperature at the actual flowing pressure of the stream using a specified temperature UOM. Stream molecular weight. Stream heat capacity (constant pressure) on a mole (M - default) or weight (WT) basis using a specified Cp UOM. Stream heat capacity on a constant volume basis on a mole (M default) or weight (WT) basis using a specified Cp UOM. The Cv value is rigorously calculated. Ratio of CP/CV where CV is rigorously calculated. Stream thermal conductivity using a specified UOM. Stream viscosity using a specified viscosity UOM. Stream liquid surface tension using a specified UOM. Total stream Reid vapor pressure reported as psi. Table 9.5-2 shows the available options for basis. Table 9.5-2 1 RVP Methods RVP Basis APINAPHTHA APICRUDE Method API Technical Data Book, Fig. 5B1.1 API Technical Data Book, Fig. 5B1.2

CPRATIO TCOND(ucond) VISCOSITY(uvisc) SURFACE(usurf) RVP(basis)

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STREAM DOCUMENTATION 147

D323 P323 D4953 D5191

1

ASTM D323-82 rigorous simulation ASTM D323-79 rigorous simulation ASTM D4953-91 rigorous simulation ASTM D5191-91 rigorous simulation

The RVP method also must be declared on the METHOD statement of Thermodynamic Input data. The global default is normally APINAPHTHA, but may be changed to any basis on the CALCULATION statement in the General Data category.

TVP(upres)

Liquid stream true vapor pressure.

sproperty(qualifier) Table 9.5-3 lists the special stream refinery properties available on a FORMAT statement. Each requested property must also be defined on the METHOD statement in the Thermodynamic Data category of input. Otherwise, the property will be reported as missing.

Table 9.5-3 - Stream Special Refinery Properties

sproperty (qualifier)1 ANEU ANIL( utemp ) AROM(frac, TOTA or RING) ASH(pct) ASPH(ppm, C5 or C7) ASUL(pct) BROM CABP( utemp ) CARB(pct) CCR CETA CETN CFPP( utemp ) Properties Predicted Neutralize number Aniline point Aromatics content Ash content Asphaltene content Aliphatic sulfur content Bromine number Cubic average boiling point Carbon content Conradson carbon residue Cetane index Cetane number Cold filter plug point

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STREAM DOCUMENTATION 148

Table 9.5-3 - Stream Special Refinery Properties

sproperty (qualifier)1 CHRA CLOU( utemp ) FLPO ( CC or OC, utemp ) {formerly FLPT} FRZP( utemp ) H2(pct) IRON(ppm) KVIS(utemp) LUMI MEAB( utemp ) MERC(ppm) MOAB( utemp ) MON(C or L) NAPH(frac) NHV(uenth) NICK(ppm) NITR(ufrac, TOTAL, BASI, NONE) NOAC NPHL(frac) OXYG(ppm) PARA(frac) PENET PHEN(ppm) POUR( utemp ) REFR(C20 or C70) RON(C or L) SMOK SOFT Properties Predicted Carbon-hydrogen ratio Cloud point temperature Flash point temperature CC = closed cup (default), OC = open cup Freeze point temperature Hydrogen content Iron content Kinematic viscosity Luminometer number Mean average boiling point Mercaptan content Molal average boiling point Motor octane number Naphthene content Net heating value Nickel content Nitrogen content Noack volatility Naphthalene content Oxygen content Paraffin content Penetration index Phenol content Pour point temperature Refractive index Research octane number Smoke point Softening point

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STREAM DOCUMENTATION 149

Table 9.5-3 - Stream Special Refinery Properties

sproperty (qualifier)1 SPROP(i) SULF(pct) VANA(ppm) WAX(pct) WTAR(pct) WTNA(pct) WTPA(pct)
1

Properties Predicted User-defined special property Sulfur content Vanadium content Wax content Weight aromatic content Weight naphthenic content Weight paraffinic content

Properties with frac, ppm, or pct, may use any one of these qualifiers. The particular qualifier indicated is the default for that property.

GHV(uener, uVvol) C3PLUS

Stream gross heating value in energy and vapor volume units (default as per standard vapor unit). Rate of flow for propane and heavier components as standard US gallons per 1000 standard cubic feet. This is a vapor property. Stream lower heating value in energy and vapor volume units (default as per standard vapor unit). Rate of flow for ethane and heavier components as standard US gallons per 1000 standard cubic feet. This is a vapor property. Liquid PH Liquid ion strength

LHV(uener, uVvol) C2PLUS

PH IONSTRENGTH

Stream Comments (optional)

NOTES STREAM=sid, TEXT= descriptive text The NOTES statement supplies optional comments for any flowsheet stream. Refer to Annotating Objects with Notes in chapter 3, Input Conventions. STREAM=sid The sid argument is the stream identifier as supplied on the PROPERTY statement or on a PRODUCT statement of a unit operation. Depending upon the placement of the NOTES statement, the stream ID may or may not be required. If the NOTES statement is placed following a PROPERTY statement, the stream ID does not need to be specified. Streams not declared on a PROPERTY statement, such as internal or

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STREAM DOCUMENTATION 150

product streams, require the STREAM=sid entry on the NOTES statement. TEXT This entry specifies the actual Note. The body of the Note may be specified on multiple lines, but only the first 4096 characters are stored. Additional characters are processed and discarded.

Examples
E9.5-1: Stream NAME Example
Assign stream NAMES to a debutanizer feed and products. NAME FD, WILD NAPHTHA/OVHD, C4 MINUS/BTMS, NAPHTHA

E9.5-2: Stream OUTPUT Example

Request a CHEMICALS output for streams OXYL, PXYL, MXYL and EBNZ. A DESCRIPTION field is provided for this report. OUTPUT FORMAT=CHEMICAL, & STREAM=OXYL, PXYL, MXYL, EBNZ, & DESCRIPTION=XYLENE FRACTIONATOR & PRODUCT STREAMS

E9.5-3: Stream OUTPUT and FORMAT Example

Generate a special stream report for streams FD1, FD2, and PROD which replaces both the component flow and stream summary reports. TITLE ..... PRINT STREAM=NONE, ..... ..... STREAM DATA ..... OUTPUT STREAMS=FD1,FD2,PROD, FORMAT=FMT1 FORMAT IDNO=FMT1, DRY, TOTAL, NAME, PHASE, & CRATE, RATE, LINE, TEMP, PRESSURE, & VAPOR, RATE, MW, HTOTAL, CP(WT), &

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RATE(GV,FT3/D), GHV, ARATE(LV,FT3/M), & DENSITY(LB/FT3), ZFACTOR, TR, PR, & VISC, LIQUID, RATE, MW, HTOTAL, & CP(WT), VISC, SSPGR, SRATE(LV,GAL/M), & DENSITY(LB/FT3), RATE(LV,GAL/M)

E9.5-4 An example for the Stream Data Section containing NOTES

STREAM DATA .NAME P1, COKER FEED/ R1, RECYCLE/ ...

NOTES STREAM = P1, TEXT = Slate IMX9 product stream feeds Coker Unit.

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10 Unit Operations: Overview

General Information
All PRO/II simulation runs require at least one unit operation. Most unit operation blocks model actual pieces of plant equipment, such as a PUMP or distillation COLUMN. Other unit operations, such as the CONTROLLER or OPTIMIZER, facilitate flowsheet convergence. Still others are utilities that compute stream properties, such as the heating/cooling curve generator (HCURVE) and PHASE envelope generator. Sections 10.1 10.7 provide general information common to some or all unit operations. Detailed descriptions of each unit operation appear in this manual, starting with chapter 11. Section 10.1 is an introduction into PRO/IIs handling of flowsheet topology. It explains how unit operations are linked via streams to form a computational analog of an actual process plant. Section 10.2 discusses features common to some or all unit operations, including the unit operation header statement, FEED and PRODUCT statements, and the METHOD statement. PRO/II can reference parameter values anywhere within the flowsheet. This capability greatly enhances the users power to converge flow sheets rapidly and toward solutions that might require multiple runs on other process simulators. Section 10.3 provides a concise summary of all unit operation and stream parameters that may be cross-referenced by other unit operations. The various statements that employ cross-referencing are SPEC, OBJECTIVE and CONSTRAINT statements (Section 10.4), the DEFINE statement (Section 10.5), and VARY and CHANGE statements (Section 10.6). Section 10.7 discusses in-line user-written PROCEDURES. This capability allows users to write FORTRAN-like code that may be called and executed without the need to compile and re-link from standard PRO/II unit operations. Note that a user-written PROCEDURE differs from Section 16.1, Calculator, in that the CALCULATOR is a stand-alone unit operation, whereas the PROCEDURE may only be called by other unit operations. Section 10.8 explains the structure and data requirements of reaction sets that may be used by all unit operations that perform reaction calculations.

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Chapter 10

UNIT OPERATIONS 155

10.1 Flowsheet Topology

The primary purpose of flowsheet simulators such as PRO/II is to develop accurate models for process plants. Each plant unit operation has a simulation analog in PRO/II. Calculated products from each simulated unit operation are fed to subsequent unit operations, as they would be in the real plant. Consider the following process flowsheet:

Figure 10.1-1. Process Flowsheet It is a simple matter to translate this process flowsheet into a PRO/II simulation flowsheet. Each unit operation in the flowsheet has a corresponding PRO/II unit operation module that can model it. The topology is completed by providing a stream identifier for each stream to define the feeds and products for each unit.

Figure 10.1-2 PRO/II Simulation Flowsheet Each unit operation is placed in sequence in the Unit Operation Data Category. In this example, a partial listing of the unit operations data would be:

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FLOWSHEET TOPOLOGY 156

UNIT OPERATIONS MIXER UID=M1 FEED F1,RVAP PROD M=F100 REACTOR UID=R1 FEED F100 PROD M=F101 (additional REACTOR data) COLUMN UID=C1 FEED F101,10/RLIQ,11 PROD OVHD=P102,100,BTMS=BPRD (additional COLUMN data) SPLITTER UID=S1 etc. PRO/II belongs to the sequential modular class of simulators. Normally, PRO/II solves each unit (or group of units in the case of merged columns) in the sequence provided by the user. It is usually preferable to sequence these units in the order of process flow. The sequence may be altered, with the use of the SEQUENCE statement (see Section 5) without shuffling the order of unit operations in the Unit Operations Category. When modeling systems containing recycles, the PRO/II loop analyzer will evaluate the flowsheet topology and find all recycle streams and unit operations to be calculated in each loop. The recycle tolerances and maximum recycle trials for each recycle are set automatically. PRO/II will automatically detect unit operations that have no relevance to the loop convergence and move them outside the recycle loop. If desired, recycle accelerators may be used to improve the rate of convergence. The user may override the PRO/II recycle logic in the Recycle Data Category (Section 17.4). PRO/II provides additional flowsheet calculation control with Section 17.1, Feedback Controller, Section 17.2, Multi-variable Controller, and Section 17.3, Flowsheet Optimizer. These unit operations provide the user with advanced convergence techniques for solving problems with specific solution requirements.

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FLOWSHEET TOPOLOGY 157

10.2 Unit Operation Input Data

The basic structure to input unit operation data is discussed in this section. Also, features common to some or all unit operations are discussed in detail, rather than repeating them multiple times throughout this manual. They include the unit operation identification statement, feed and product information, and thermodynamic methods selection. Parameter cross-referencing, another feature common to all unit operations, is discussed in the following Sections (10.3 10.6).

Keyword Summary Category Identification (required)

UNIT OPERATIONS

Unit Identification (required)

<unit type> UID= uid, {NAME= text, KPRINT}

Unit Operations Comments (optional)

NOTES TEXT=Notes Line

Feeds and Products (required)

FEED sid, {sid, ... } PRODUCT V=sid, {W=sid, S=sid} or L=sid, {W=sid, S =sid} or V=sid, L =sid, { W =sid, S =sid} or M=sid, { W =sid, S =sid}

Thermodynamic Set Selection (optional)

METHODS SET=setid

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UNIT OPERATION INPUT 158

Input Description
Unit operation data are entered with the following general format:

Unit Operations (required)

<unit type> UID=uid, ... FEED sid, ... PROD V=sid, L=sid, ... unit specific data SPEC ... DEFINE ... METHODS SET=setid <unit type> ... UID=uid, ... (required) (conditional) (conditional) (required, Section 11+) (conditional, Section 10.4) (optional, Section 10.5) (optional, see Section 10.2)

Following the <unit type> statement, subsequent statements may appear in any order. Exceptions to this are the SHORTCUT PROD statements (Section 12.8), the reactor STOICHIOMETRY definitions (Sections 14.1-14.6), and the CALCULATOR unit operation (Section 16.1).

Category Identification (required)

UNIT OPERATIONS This statement is required in every PRO/II keyword input file. The statements that follow pertain directly to unit operations data.

Unit Operation Header Statement

<unit type> UID=uid, {NAME=text, KPRINT} Each unit operation module included in a simulation requires a statement of this form to identify it. It must be the first statement in the block of input statements that defines the unit operation. Table 10.2-1 lists the available options and the sections of this manual that document them. <unit type> UID This entry is a keyword that identifies the unit operation being modeled. Refer to Table 10.2-1. The unit identifier field is an alphanumeric string containing a maximum of twelve characters. It uniquely identifies each unit operation. Embedded blanks are not permitted. UID is used for referring to the unit operation with specifications and for sequencing. Although not strictly required, it is highly recommended that one be included for each unit operation. All simulations created via PROVISION software will automatically have one, and UID is generally recommended for proper data transfer into the PROVISION database.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 10.2

values given are defaults

UNIT OPERATION INPUT 159

Table 10.2-1 PRO/II Unit Operations

Section 11.1 Unit Type Section 13.3 14.1 14.2 14.3 14.4 14.5 15.1 15.2 15.3 15.4 15.5 15.6 15.7 16.1 16.2 16.3 16.4 16.5 16.6 16.7 17.1 17.2 17.3 19.1 Unit Type FLASH LNGHX REACTOR Conversion/Equilibrium METHANATOR/SHIFT Reactor GIBBS Reactor PLUG Reactor CSTReactor DRYER RFILTER FCENTRIFUGE CCDECANTER DISSOLVER CRYSTALLIZER MELTER/FREEZER CALCULATOR STCALC HCURVE PHASE HYDRATES BVLE HEXTABLES CONTROLLER MVC OPTIMIZER DEPRESSURIZING

11.2
11.3 11.4 11.5 11.6 11.7 11.8 11.9 11.10 11.11 11.12 11.13 11.14 12.1 12.2 12.3 12.4 12.5 12.6 12.8 12.9 12.10 13.1 13.2

PUMP
VALVE MIXER SPLITTER COMPRESSOR EXPANDER PIPE BLEND RESET COMPONENT REPORTER CAPEOPENUNIT MEMBRANE SEPARATOR ELECTROLYTE FUELCELL COLUMN Input Description IO Column Model SURE Column Model CHEMDIST Column Model RXDIST Column Model ENHANCEDIO Column Model SHORTCUT Column Model LLEX Column Model RATEFRAC Column Model HX Simple HXRIG Rigorous

NAME

This is an optional description field used for labeling output results. Up to 40 alphanumeric characters may be given, including embedded blanks. The following characters are not allowed: = / * , & $ ( ) Presence of this optional keyword generates a table of component K-values on the FLASH unit operations. For other unit operations, this keyword is accepted but has no effect.

KPRINT

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UNIT OPERATION INPUT 160

Example:
COLUMN UID= S1, NAME= STRIPPER FLASH UID= 1, KPRINT

Unit Operations Comments (optional)

NOTES TEXT= descriptive text The NOTES statement in a Unit Operation Input Block provides a TEXT entry that specifies the actual Note. The body of the Note may be specified on multiple lines, but only the first 4096 characters are stored. Additional characters are processed and discarded. Since the NOTES statement appears within the Unit Operation Input block, the unit ID is not required. Refer to Annotating Objects with Notes in chapter 3, Input Conventions .

Example:
An example for the Unit Operation Section containing NOTES follows. (Ampersands at the end of lines are continuation marks that are not part of the note.) COLUMN UID = COL1, NAME =DEETHANIZER

NOTES TEXT = This unit is a de-ethanizer that removes C2 and lighter & components from a hydrocarbon gas feed. The bottoms & product contains ethane to propane in the ratio of 0.025. PARA TRAY = 20, IO= 20

Feed Statements (required)

FEED sid sid, {sid, ... } An alphanumeric string of one to twelve characters. Each sid uniquely identifies one stream and may not be reused to identify a different stream.

Every unit operation in a flowsheet, excluding controllers and utility unit operations, requires at least one feed. The format shown here is common to most unit operations; however, there are a few variations due to the input requirements for each unit. Table 10.2-2 (below) shows the exceptions. See the specific unit operation section in the manual for details. Table 10.2-2 Unit Operations with Alternate FEED Statement Formulations Section 12.1 12.8 12.9 13.1 Unit type Section 13.2 13.3 16.2 19.1 Unit type

COLUMN SHORTCUT LLEX HX

HXRIG LNGHX STCALC DEPRESSURING

Chapter 10.2

UNIT OPERATION INPUT 161

The feed may be one of three types: An external stream defined with a PROPERTY statement (Section 9.1). A product stream of another unit operation defined by its calculations. A recycle stream initialized first in the STREAM DATA Category of input with a PROP statement, and then updated on each cycle iteration by another unit operation. Most unit operations support an unlimited number of feeds. When multiple feeds are specified, the combined feed is flashed adiabatically at the lowest feed pressure to calculate the composite feed thermal conditions. When a unit operation has a zero flow in all its feeds, it is bypassed, and a warning is issued.

Example:
FEED FEED 1L, 1V, RECY 1

Product Statement
PRODUCT V=sid, {W=sid, S=sid} or L=sid, {W=sid, S =sid} or V=sid, L =sid, { W =sid, S =sid} or M=sid, { W =sid, S =sid} V L M W Designates a product stream in the vapor phase. Designates a product stream in the liquid phase. Designates a product stream with mixed vapor and liquid phases. Designates a product stream with decanted water. Water must form an immiscible phase, which is the default calculation method for most generalized K-value predictors. W may also be used to designate a second liquid phase when VLLE phase behavior is predicted. Designates a product stream containing only solid components.

Each product stream is flashed to determine its thermal state. Except for utility unit operations (such as CONTROLLER, etc.) and those units noted in Table 10.2-3, all unit operations support the option to separate the flashed product into vapor, liquid, decanted water or solid phase products. For example, if the user suspects that condensate may form in a compressor, the compressor product may be divided into its vapor, liquid, and (if necessary) free water phases, each with its own unique stream label.

Chapter 10.2

UNIT OPERATION INPUT 162

Table 10.2-3 Unit Operations with Alternate PRODUCT Statement Formulations Section 11.4 11.5 13.1 13.2 13.3 13.4 13.5 Unit type
1

Section 15.1 15.2 15.3 15.4 15.5 15.6 16.2

Unit type
3

MIXER 1 SPLITTER 2 HX 2 HXRIG 2 LNGHX AIRCOOLER FURNACE

DRYER 3 RFILTER 3 FCENTRIFUGE 3 CCDECANTER 3 DISSOLVER 3 CRYSTALIZER 2 STCALC

1 Products are not separated into phases. 2 Products may be separated into phases. 3 Special solids handling unit.

If the user incorrectly predicts the calculated product phase, PRO/II overrides the phase. A maximum of two liquid phases may exist in any product. There are two mechanisms for separating these liquid phases: pure water decant modeling (the default) and rigorous vapor-liquid-liquid equilibrium modeling. Chapter 1 of the Thermodynamic Data Keyword Manual describes setting up VLLE models. Refer to the PRO/II Reference Manual for a complete discussion of phase equilibrium calculations. If solids are present, they may be separated into a pure solid stream designated by the S product. If S is not given, all solids exit the unit operation via the L phase. If L is also not given, the solids are placed in the V phase. As shown in Table 10.2-3, PRO/II has six special unit operations for special solid handling. Refer to those sections in the manual for information on product phase handling.

Example:
PROD PROD V=22, L=23, W=24 M=PR, S=RSDU

Unit Specific Data (required)

Each unit operation has keyword input specific to the functions of the unit operations. Refer to the appropriate manual section (starting with Section 11.1) for complete input descriptions.

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UNIT OPERATION INPUT 163

Thermodynamic Set Selection (optional)

METHODS SET=setid Each unit operation can point to a different thermodynamic setid, as defined in the Thermodynamic Data Category (refer to Section 8). For example, it is possible to describe one unit operation with SRK thermodynamics, and the next with NRTL liquid activity coefficients, should it be appropriate to do so. When the METHODS statement is omitted, the unit operation uses the default thermodynamic set as identified in the Thermodynamic Data Category. Most unit operations follow this format. There are variations in the input format for the rigorous column unit operations and heat exchanger unit operations to allow multiple thermodynamic sets within the same unit operation. Flowsheet control unit operations (CONTROLLER, MVC and OPTIMIZER) and the HYDRATES and CALCULATOR units do not permit thermodynamic set allocation.

Example:
METHOD SET=SET01

Using Multiple Thermodynamic Methods

Complex unit operation models in PRO/II usually allow using different thermodynamic methods in different parts of the model. For example, the HXRIG heat exchanger model supports different thermodynamic methods on the shell and tube sides. Each thermodynamic method set first must be declared in the Thermodynamic Data section of input. Multiple thermodynamic sets must be used with care, particularly if the enthalpy method changes as the stream leaves one unit operation and enters the next. PRO/II preserves the flowing enthalpy and pressure. This may create a discontinuity in stream enthalpy when a new enthalpy method is used, and could result in a different stream temperature. In this situation, a RESET unit should be placed between the two unit operations. The RESET unit resets the enthalpy datum of a stream using the correct thermodynamic method of the unit the stream feeds. Refer to Chapter 11.10 for more information.

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10.3 Flowsheet Parameters

Nearly all unit operations in PRO/II allow flowsheet parameters to be cross-referenced. Most unit operation parameters may be either DEFINED or SPECified relative to virtually any other parameter value in the flowsheet. A large number of flow sheeting parameters may be VARYed to meet user defined specifications or to optimize on a user defined objective function. Parameters may also be CHANGED interactively and through CASESTUDY. This cross-referencing feature dramatically increases the power and flexibility of the PRO/II simulation program. In all, there are six separate statement types for cross-referencing parameters. The statement type used in the unit operation depends on the context and is clearly spelled out in the appropriate unit operation section. The eight types are: Table 10.3-1 Methods of Cross-Referencing Flowsheet Data Statement Type Description SPEC Fixes unit operation performance specification. OBJECTIVE Fixes the objective function in an OPTIMIZER unit operation. CONSTRAINT Specifies a domain of valid OPTIMIZER solutions. DEFINE Defines unit operation parameter value. VARY Allows an otherwise fixed flowsheet parameter to vary. See Example 3 in section 16.1 when using CALCULATOR results in VARY statements. CHANGE Changes a flowsheet parameter value in a CASESTUDY. PARAMETER Allows parametric cycling of an otherwise fixed flowsheet parameter in a CASESTUDY. RESULT Reports flowsheet parameter values in CASESTUDY cycles. In addition to these six statement types, all parameters that may be CHANGED through the CASESTUDY feature may also be CHANGED interactively. See Section 18.2. Several PRO/II unit operations use the generalized specification format described here to define the performance of the unit. They are: FLASH, SPLITTER, COLUMN/SIDESTRIPPER, SHORTCUT, LLEX, CONTROLLER, MVC, OPTIMIZER In addition to generalized specifications, the OPTIMIZER also uses the OBJECTIVE and CONSTRAINT statements. The OBJECTIVE and CONSTRAINTS have access to the same flowsheet parameters as the SPEC statement and have nearly the same keyword input format. They are discussed here together.

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SPECS, CONSTRAINTS AND OBJECTIVES 166

Keyword Summary
Parameters Available for Cross-referencing
Tables 10.3-2A and B are lists of unit operation parameters available for crossreferencing.

Table 10.3-2A Stream Cross-reference Availability

PRODUCT STREAM SPECIFICATIONS STREAM <property> (See definitions below) TEMP(utemp) PRESSURE(upres) RATE(basis, urate), {COMP=i,j} RATE(LV, ASTD, uLVol) RATE(GV, ASTD, uGVol) FRACTION(basis), COMP=i,j PERCENT(basis), COMP=i,j PPM(basis), COMP=i,j GRAINS, COMP=i,j MOISTURE(basis) LFRAC VFRAC WFRAC MW API SPGR COMPRESSIBILITY DENSITY(uLdens) MOLVOL(uspvol) HOTVOL(ugvrate) ADENSITY(uLdens) ENTHALPY(uduty) ENTROPY (uentro) CP(uCp) CV(uCp) TBP(utemp, %value, VOL or WT, IP or EP) TBP10(utemp, vol%, IP or EP) ATPE (aka ATPCT)=pct D86(utemp, vol%, IP or EP) D1160(utemp, vol%, IP or EP, P10 or P760) D2887(utemp, wt%, IP or EP) COLUMN FLASH X
2 1

IO/SURE 3 X X X X X X X X X

CHEM/LLE SHORT 3 X X X X X X X X X X X X X X X X

SPLIT

X X X X X X X X X X X X X X X X X X X X X X X X X X X X X

X X X

X X X X X X X X X X X X X X X X X X

X X X X

X X X X X X X X X X X X X X X X X X

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SPECS, CONSTRAINTS AND OBJECTIVES 167

Table 10.3-2A Stream Cross-reference Availability

PRODUCT STREAM SPECIFICATIONS STREAM <property> (See definitions below) COLUMN FLASH IO/SURE
1

CHEM/LLE SHORT

SPLIT

where: (basis) = M, W, LV or GV, (unit) = dimensional units (type 1) = APINAPHTHA or APICRUDE or P323 or D323 or D4953 or D5191 Aromatic (type 2) = TOTAL (default) or MONO or DI or TRI or TETRA or PENTA or HEPTA or RING 5 RVP(type 1) X X X TVP(upres) X X X 4 VISCOSITY (uvisc) X X X 4 CONDUCTIVITY (ucond) X X X SURFACE(usurf) X X X ADEN(uLdens) X X X ANEU X X X ANIL(utemp) X X X 6 AROM(ufrac, type2) X X X ASH(upct) X X X ASPH(uppm, C5 or C7) X X X ASUL(upct) X X X BROM X X X CABP(utemp) X X X CARB(upct) X X X CCR(ufrac) X X X CETA alias CETI X X X CETN alias CTNO X X X CFPP(utemp) X X X CHRA X X X CLOU(utemp) X X X 3 X X X FLPO(CC or OC or WC, temp) FRZP(utemp) X X X GHV(uhval) X X X H2(upct) X X X IRON(uppm) X X X KVIS(ukvis) X X X LHV(uhval) X X X LUMI X X X 1 Also available on internal stream 2 Available as a DEFINE 3 Specify tray temperature elsewhere in the specification MON(C or L) X X X MEAB(utemp) X X X

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SPECS, CONSTRAINTS AND OBJECTIVES 168

Table 10.3-2A Stream Cross-reference Availability

PRODUCT STREAM SPECIFICATIONS STREAM <property> (See definitions below) MERC(uppm) MOAB(utemp) NAPH(ufrac) NICK(uppm) NITR alias N2(frac, TOTAL or BASI or NONB) NOAC NPHL(ufrac) OXYG alias O2 (uppm) PARA(ufrac, TOTAL or NORM or ISO or ALKY or POLY) PENET PHEN(uppm) POUR(utemp) REFT(utemp)= temp RIND SMOK SOFT 1 SPROP( i ) SULF alias SC, SLFR(upct) 2 VANA(uppm) 2 WAX(upct) 9 WOBB(uhval) (Wobbe index) 2 WTAR(pct) 2 WTNA(upct) 2 WTPA(upct) COLUMN FLASH X X X X X X X X X X X X X X X X X X X X X X X X IO/SURE X X X X X X X X X X X X X X X X X X X X X X X X
1

CHEM/LLE SHORT X X X X X X X X X X X X X X X X X X X X X X X X

SPLIT

1 Also available on internal streams (i)=1 to 9999 2 For those properties with qualifiers frac, ppm, or pct, any one of these three qualifiers may be specified. The qualifier frac or ppm or pct indicated is the default for that property. 3. Open Cup (OC) or Closed Cup (CC, the default) methods are the qualifiers associated to

calculate flash point.

4 Must have PHASE=V or L or S on statement. Solid viscosities are blending values that contribute to overall slurry viscosities. 5 Include RVP/TVP entries on the Thermodynamic METHOD statement. 9 Wobbe Index is defined as Iwobbe = GHV / (SpGr)1/2

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SPECS, CONSTRAINTS AND OBJECTIVES 169

Table 10.3-2B Stream Cross-reference Availability STREAM <property>

(See definitions below) TEMP(utemp) PRESSURE(upres) RATE(ubasis, urate) RATE(ubasis, urate), COMP=i,j FRACTION(basis), COMP=i,j PERCENT(basis), COMP=i,j PPM(basis), COMP=i,j GRAINS, COMP=i,j MOISTURE(basis) LFRAC VFRAC WFRAC MW API SPGR DENSITY(uLdens) MOLVOL(uspvol) HOTVOL(ugvrat) ADENSITY(uLdens) SPECS X X X X X X X X X X X X X X X X X X X
1

VARY X X X

CHANGE X X X

CONTROLLER, MVC, OPTIMIZER

<reference> 2 <property> X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X

X ENTHALPY (uduty) X X ENTROPY (uentro) X X CP(uCp) X X CV(uCp) X X TBP(utemp, %value, X VOL or WT, IP or EP) X TBP10(utemp, vol%, IP or EP) X ATPE (aka ATPCT)=pct, X D86(utemp, vol%, IP or EP) X D1160(utemp, vol%, IP or EP, P10 or P760) X D2887(utemp, wt%, IP or EP) 4 RVP(type 1) X TVP(upres) X where: (basis) = M, W, LV or GV, (unit) = dimensional units

X X X X X

1 2

Includes SPEC, CONSTRAINT, and OBJECTIVE statements. <reference> available to all SPEC, CONSTRAINT, OBJECTIVE, DEFINE, and CASESTUDY RESULT statements.

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Table 10.3-2B Stream Cross-reference Availability STREAM <property>

3 4 <reference> 2 CONTROLLER, MVC, OPTIMIZER <property> (See definitions below) Must have PHASE=V or L or S on statement. Solid viscosities are blended values that contribute to overall slurry viscosities. (type 1) = APINAPHTHA or APICRUDE or P323 or D323 or D4953 or D5191 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X SPECS
1

VARY

CHANGE

KVIS(ukvis) and REFT(utemp) with KVIS only POUR alias PRPT(utemp) CLOU alias CLPT(utemp) FRZP(utemp) CFPP(utemp) 5 FLPO (CC or OC, utemp) {alias FLPT} RON(C or L) MON(C or L) CETA alias CETI CETN alias CTNO REFR(C20 or C70) ANIL(utemp) 6 AROM(ufrac, TOTA or type 2) WTAR(upct) NAPH(ufrac) WTNA(upct) 7 PARA(ufrac, TOTAL or type 3) WTPA(upct) NPHL(ufrac) H2(upct) CARB(upct) CHRA SMOKE LUMI SULF alias SLFR(upct), MERC(uppm), ASUL(upct), NITR(ufrac, TOTA, or BASI or NONB) alias N2 OXYG alias O2(uppm) CCR(ufrac) NICK(uppm)

x
X X X X X X X X X X X X X X X X X X X X X

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Table 10.3-2B Stream Cross-reference Availability STREAM <property>

(See definitions below) VANA(uppm) IRON(uppm) ASPH(uppm, C7 or C5) PHEN(uppm) ANEU BROM MEAB(utemp) CABP(utemp) MOAB(utemp) NHV(uenth) WAX(upct) ASH(upct) NOAC SOFT PENET 8 SPROP(i) 1 2 SPECS X X X X X X X X X X X X X X X X
1

VARY

CHANGE

CONTROLLER, MVC, OPTIMIZER

<reference> 2 <property> X X X X X X X X X X X X X X X X

4 5 6 7 8

Includes OPTIMIZER SPECS, DEFINES and OBJECTIVES For those properties with qualifiers frac, ppm, or pct, any one of these three qualifiers may be specified. The qualifier frac or ppm or pct indicated is the default for that property. Also include RVP/TVP entries on the Thermodynamic METHOD statement. Open Cup (OC) and Closed Cup (CC, the default) methods are the qualifiers associated with flash point calculations. Aromatic (type 2) = TOTAL or MONO, DI, TRI, TETRA, PENT, HEPT, or RING Paraffin (type 3) = TOTAL or NORM, ISO, ALKY or POLY (i) = 1 to 9999

Keyword Description
TEMP PRESSURE RATE Stream temperature. Stream pressure. This specification is not valid for internal column streams. Total or component flowing rate on a molar(M), weight (W), standard liquid volume (LV), or standard gas volume (GV) basis. The default is molar basis.

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FRACTION PERCENT PPM GRAINS MOISTURE LFRAC VFRAC WFRAC MW API SPGR DENSITY MOLVOL ENTHALPY HOTVOL TBP TBP10 D86 D1160

Component purity fraction, percent or parts per million on a molar (M), weight (W), standard liquid volume (LV), or standard gas volume (GV) basis. The default is molar basis. Component concentration measured as grains per 100 standard cubic feet. Weight ratio of water to solids. If solids content is zero, value of MOISTURE is set to 0.0. Mole fraction of the total stream in the liquid, vapor, or water phase, respectively. LFRAC includes free water. Stream molecular weight. Stream API gravity, liquid specific gravity (at 60 F / 60 F), standard liquid density or molar liquid volume, respectively. DENSITY is in units of density, while MOLVOL is in units of mole volume. The total stream flowing enthalpy in millions of energy/time units. Total stream (vapor + liquid + water) volume at flowing conditions. Default units are problem vapor volume units per unit time. True boiling point at 760 mmHg, TBP at 10 mmHg, D86 at 760 mmHg, and D1160 at 10 mmHg distillations, respectively. Defaults to input temperature units. The percent at which the distillation point is taken must be provided. Any multiple of 5% (i.e., 5, 15, 75, etc.) or IP and EP may be given. For example, D86(10,F) specifies the D86 in degrees F at 10 volume percent. The boiling point at 760 mmHg and at any percent. For example, TBP,ATPCT=6 specifies the 6% distillation true boiling point at 760 mmHg. Reid vapor pressure reported as psi. The qualifier can be APINAPHTHA which uses the Figure 5B1.1 from the API Technical Data Book, or APICRUDE, which uses Figure 5B1.2, or P323 which uses the ASTM D323-73 simulation, or D323 which uses the ASTM D323-82 simulation, or D4953 which uses the ASTM D4953-91 simulation, or D5191 which uses the ASTM D5191-91 simulation. The global default is normally APINAPHTHA, but may be changed to any basis on the CALCULATION statement in the General Data category. (Also declare an RVP method in a Thermo METHOD.) True vapor pressure measured at the temperature given on the TVPBASIS entry on the CALCULATION statement in the General Data Category (defaults to 100 F or equivalent). The qualifier defaults to input pressure units. . (Also declare a TVP method in a Thermo METHOD.)

TBP,ATPCT

RVP

TVP

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SPECS, CONSTRAINTS AND OBJECTIVES 173

VISCOSITY CONDUCTIVITY SURFACE COMP=i,j

The absolute (dynamic) viscosity, thermal conductivity and surface tension, respectively. When used together with RATE, i and j are the first and last numbers in a range of components for a component flowing rate specification. When used together with FRACTION, PERCENT, PPM or GRAINS, i and j designate a range of components for a purity specification. If j is not given, it defaults to i. The REFTEMP entry specifies a reference temperature for kinematic viscosity (KVIS). It is required when KVIS appears in a specification; otherwise it is not allowed. The default is 77 F (English) or 25 C (metric or SI). It supports a dimensional units qualifier for temperature; for example: REFTEMP( F ) = 77.0

REFTEMP

A description of the special refinery properties available is given in Table 9.2-2 of Section 9.2, Streams with Assay Data.

Available unit operation cross-reference parameters are tabulated in Tables 10.3-3 A-H. Refer to each unit operation section for a more comprehensive definition for each parameter.

Table 10.3-3A General Flowsheet Unit Operation Parameters Available for Cross-Referencing <unit type> <property> FLASH TEMP(utemp) PRESSURE(upres) DP(upres) DUTY(uduty) SPEC ENTRAINMENT(idno) ERATE(MOLE) PUMP TEMP(utemp) PRESSURE(upres) DP(upres) WORK(uvgrate, uwork) HEAD(ugvrate, uleng) EFF DESCRIPTION WITHIN UNITOP DEFINE Temperature Pressure Pressure drop Enthalpy increase Specification Entrainment Pseudo stream rate Temperature Pressure Pressure increase Work performed Head Efficiency X X X X X X X X X X X CONTROL, 2 <reference> MVC, CHANGE <property>3 OPTIMIZER SPEC VARY X X X X X X X X X X X X X X X X X X X X X X

X X

X X

X X

X X X X X

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SPECS, CONSTRAINTS AND OBJECTIVES 174

Table 10.3-3A General Flowsheet Unit Operation Parameters Available for Cross-Referencing <unit type> <property> PRATIO VALVE TEMP(utemp) PRESSURE(upres) DP(upres) MIXER TEMP(utemp) PRESSURE(upres) DP(upres) SPLITTER TEMP(utemp) PRESSURE (upres) DP(upres) SPEC(idno) 4 COMPRESSOR TEMP(utemp) PRESSURE(upres) DP(upres) PRATIO WORK(uwork) HEAD(ulen) EFF POLY PIN(upres) PDESIGN(upres) 4 COMPRESSOR PRSWITCH ACDP(upres) ACTEMP(utemp) TEST(utemp) RPM REFRPM FANE FANH DESCRIPTION WITHIN UNITOP DEFINE X CONTROL, 2 <reference> MVC, CHANGE <property>3 OPTIMIZER SPEC VARY X X X X X X X X X X X X X X X X X X X X X X

Pout/Pin Temperature Pressure Pressure drop Temperature Pressure Pressure drop Temperature Pressure Pressure drop Specification Comp. outlet temp. Comp. outlet pressure Comp. pres. Increase Pout/Pin Delta H/Effadd Head Adiabatic efficiency Polytrophic efficiency Inlet pressure Maximum outlet pres. Calc. method switch After cooler pres. drop After cooler temp. Est. outlet temp. Rotational speed Fan law reference RPM Fan law efficiency Exponent Fan law head exponent

X X X X X X X X

X X X X X X X X X X X X X X X X X

X X X X X X X X X X X X X X X X X X

X X X X X X X X X X X X X X X

X X X X X X X X

X X X X X X X X

X X X X X X

X X X X X X X X X X

Chapter 10.4

SPECS, CONSTRAINTS AND OBJECTIVES 175

Table 10.3-3A General Flowsheet Unit Operation Parameters Available for Cross-Referencing <unit type> <property> EXPANDER TEMP(utemp) PRESSURE(upres) DP(upres) WORK(uwork) HEAD(ulen) PRATIO EFF PIN(upres) PDESIGN(upres) PIPE DIAMETER(uflen) VMAX(uvelo) VAVG(uvelo) DP(upres) DUTY(uduty) U(uhtc) RROUGHNESS AROUGH(uflen) FRICTION FLOWEFF(upct) LENGTH(uleng) TAMBIENT(utemp) DPMAX(upres) KFACTOR 1 2 3 DESCRIPTION WITHIN UNITOP DEFINE Outlet temperature Outlet pressure Pressure rise Delta H * Efficiency Head Pout/Pin Adiabatic efficiency Inlet pressure Minimum outlet pres Pipeline diam. Maximum fluid velocity Average fluid velocity Total pressure drop Enthalpy change Heat transfer coef. Pipe roughness (rel.) Pipe roughness (abs.) Moody friction factor Flow efficiency Pipeline length Outside ambient temp. Maximum allowable pressure drop Total resistance coef. X X X X X X X X X X X X X X CONTROL, 2 <reference> MVC, CHANGE <property>3 OPTIMIZER SPEC VARY X X X X X X X X X X X X X X

X X X X X X X X X

X X X X X X X X X

X X X X X X

X X X X X X X X X

X X X X X X X X X

X X X X X X X X X X X X

Includes SPEC, CONSTRAINT, and OBJECTIVE statements. Applies to CASESTUDY CHANGE and PARAMETER statements and to INTERACTIVE changes. <reference> available to all SPEC, CONSTRAINT, OBJECTIVE, DEFINE and CASESTUDY RESULT statements. 4 Use COMPR or alias CMPR for a COMPRESSOR as a <reference> to avoid a conflict with COMPONENT.

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SPECS, CONSTRAINTS AND OBJECTIVES 176

Table 10.3-3B Distillation Unit Operation Parameters Available for Cross-Referencing CONTROL, WITHIN UNIT MVC, CHANGE <reference> <unit type> OPERATIONS DESCRIPTION 2 3 OPTIMIZER <property> <property> 1 SPEC VARY DEFI SPEC VARY
COLUMN REFLUX(L, L1, or L2) RRATIO((L, L1, L2, or LF) DUTY(idno, uduty) FEED(sid) DNAME(text) DRAW(sid) SPEC(idno) FF(trayno) MFF QCOL QCOND QREBO QTRAY DCBU(trayno, upct) MDCBU(upct) CSAPPROACH(trayno) FLAPPROACH(trayno) DIAM(trayno, uflen) MDIAM(uflen) PCOND(upres) PTOP(upres) DP(upres) PRESSURE(upres), TRAY=trayno Tray 1 net liq molrate Reflux/overhead prod. Enthalpy increase Feed stream mole rate Duty name Draw stream mole rate Specification Percent of flood Max. percent of flood Total Column heat leak Condenser heat leak Reboiler heat leak Heat leak per tray Downcomer backup Max. downcomer backup Approach to eff. cap. Approach to flood Diameter Maximum diameter Condenser pressure Top tray pressure Tray by tray pressure drop Tray pressure X X X X X X X X X X(6) X(6) X X(6) X(6) X(6) X X X X X X X(6) X(6) X(6) X X X X X X X X X X(6) X(6) X X X X X X X X X(6) X(6) X X(6) X(6) X(6) X X X X X X X X X X X X X X

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SPECS, CONSTRAINTS AND OBJECTIVES 177

Table 10.3-3B Distillation Unit Operation Parameters Available for Cross-Referencing CONTROL, WITHIN UNIT MVC, CHANGE <reference> <unit type> OPERATIONS DESCRIPTION 2 3 OPTIMIZER <property> <property> 1 SPEC VARY DEFI SPEC VARY
DPCOL(upres) TEMP(utemp), TRAY=trayno FTRAY(idno) DTRAY(idno) HTRAY(idno) EFACTOR PARATE(idno, urate) PATEMP(idno, utemp) PRODUCT(urate) TSRATE(urate) TSVFRAC(basis) TSLFRAC(basis) TSTEMP(utemp) TSDT(utemp) TEFF(trayno) SHORTCUT FINDEX(idno) SPEC (idno) LLEX SPEC(idno) PTOP(upres) FEED(sid) DRAW(sid) DUTY(idno) Overall pressure drop Tray temperature Feed tray number Draw tray number Heater/cooler tray num. Tray efficiency factor Pumparound rate Pumparound temp. Product rate Reboiler rate Reboiler vapor fraction Reboiler liquidfraction Reboiler temperature Reboiler temperature increase Tray efficiency Fenske index Specification Specification Top tray pressure Feed mole rate Draw mole rate Enthalpy increase X X X X X X X X X5 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X4 X X X X X X4 X X X X X X X X X4 X X

X X X

Chapter 10.4

SPECS, CONSTRAINTS AND OBJECTIVES 178

Notes for Table10.3-3B 1 Includes SPEC, CONSTRAINT and OBJECTIVE statements. 2 Applies to CASESTUDY CHANGE and PARAMETER, and to INTERACTIVE changes 3 <reference> available to SPEC, CONSTRAINT, OBJECTIVE, DEFINE and CASESTUDY RESULT 4 DTRAY is not available on VARY or CHANGE for the IO algorithm 5 CASESTUDY only. Not available for INTERACTIVE CHANGES. 6 In order to access any of the tray hydraulic variables, you must provide the mechanical information (trays, packing, etc.). In the case of valve or bubble cap trays, you must also specify that the tray hydraulic calculations be performed during the calculations, this requires that DPCALC be set to some value.

Table 10.3-3C Heat Exchanger Unit Operation Parameters Available for Cross-Referencing
WITHIN UNIT OPERATIONS DESCRIPTION DEFI HX DUTY(uduty) HDP(upres) CDP(upres) CTEMP(utemp) CLFRAC CDTBB(utemp) CDTAD(utemp) HTEMP(utemp) HLFRAC HDTBB(utemp) HDTAD(utemp) (2 sided HX) LMTD(utemp) ZMTD(utemp) U(uhtco) AREA(uarea) UA(uhxcfg) FT HOCI(utemp) HICO(utemp) HOCO(utemp) TMIN(utemp) MITA(utemp) TOLER HXRIG DUTY(uduty) U(uhtc) Duty Hot side pressure drop Cold side press drop Cold side outlet temp. Cold side liq. Fraction Cold temp. below BP Cold temp. above dew. Hot side outlet temp. Hot side liq. Fraction Hot temp. below BP Hot temp. above dew Log mean temp. diff. LMTD from zones Heat trans. coef. Active area Area*Heat trans. coef. LMTD correction factor Thot,out -Scolding Thot,in - Tcold,out Thot,out - Tcold,out Min(HOCI, HICO) Min int temp approach Convergence Tolerance Duty Heat trans. coef. X X X X X X X X X X X CONTROLLER, MVC, OPTIMIZER SPEC1 X X X VARY X X X X X X X X X X X X X X X X X X X X X X X X X X

<unit type> <property>

CHANGE2

<reference> <property>
3

X X

X X X X X X X X X X

X X X X X X X X X X

X X X X X X X X X X

X X X X X X X X X X

X X X X X X X X X X X

X X

X X

Chapter 10.4

SPECS, CONSTRAINTS AND OBJECTIVES 179

Table 10.3-3C Heat Exchanger Unit Operation Parameters Available for Cross-Referencing
WITHIN UNIT OPERATIONS DESCRIPTION DEFI UEST(uhtc) AREA(uarea) UA(uhxcfg) LMTD(utemp) STEMP(utemp) TTEMP(utemp) TFOUL(ufoul) SFOUL(ufoul) RFOUL(ufoul) LNGHX TDUTY(uduty) TEMP(cell, utemp) DUTY(cell, uduty) DP(cell, upres) UA(uhxcfg) LMTD(utemp) MITA(utemp) Est. heat trans. Coeff. Area U * area Log mean temp. diff. Shell side outlet temp. Tube side outlet temp. Tubeside fouling factor Shellside fouling factor Required fouling factor Total duty Outlet temperature Duty on single stream Pressure drop Total U * area Log mean temp diff. Min int temp approach CONTROLLER, MVC, OPTIMIZER SPEC1 X X X X X X X X X X X X X X VARY X X X X X X X X X X X X X X X X X X X X X X X

<unit type> <property>

CHANGE2

<reference> <property>
3

X X X X

X X X X

X X X

X X X

X X X

1 Includes SPEC, CONSTRAINT and OBJECTIVE statements. 2 Applies to CASESTUDY CHANGE and PARAMETER statements and to INTERACTIVE changes. 3 <reference> available to all SPEC, CONSTRAINT, OBJECTIVE, DEFINE and CASESTUDY RESULT statements.

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SPECS, CONSTRAINTS AND OBJECTIVES 180

Table 10.3-3D Reactor Unit Operation Parameters Available for Cross-Referencing

<unit type> <property> CONVERSION REACTOR TEMP(utemp) PRESSURE(upres) DP(upres) DUTY(uduty) CONVERSION(cno) STOIC (cno) EQUILIBRIUM REACTOR TEMP(utemp) PRESSURE(upres) DP(upres) DUTY(uduty) CONVERSION (idno) GIBBS TEMP(utemp) PRESSURE(upres) DP(upres) DUTY(uduty) PLUGFLOW TEMP(utemp) PRESSURE(upres) DP(upres) PIN(upres) DPIN(upres) DUTY(uduty) DIAMETER(uleng) LENGTH(uleng) TUBES U (uhtco) TIN(utemp) TOUT(utemp) PEXP(idno) ACTIVATION (idno) CONVERSION (idno) RDATA(idno) WITHIN UNIT OPERATIONS CONTROLLER, MVC, OPTIMIZER
1

DESCRIPTIO N

CHANGE2

DEFI SPEC

VARY

<reference> <property> 3

Outlet temperature Outlet pressure Pressure drop Enthalpy increase Conversion fraction Stoichiometric coef.

X X X X X X

X X X X X

X X X X X

X X X X X

X X X X X

Outlet temperature Outlet pressure Pressure drop Enthalpy increase Conversion fraction

X X X X

X X X X X

X X X X

X X X X

X X X X X

Outlet temperature Outlet pressure Pressure drop Enthalpy increase Reactor outlet temp. Reactor outlet pres. Reactor pres. drop Reactor inlet pres. Reactor inlet dep. Enthalpy increase Tube diameter Reactor length Number of tubes Heat transfer coef. Inlet temperature of external stream Outlet temperature of external stream Pre-exponential factor Activation energy Conversion fraction User-added real data

X X X X X X X

X X X X X X

X X X X X X X X X X X X X X

X X X X X X X X X X X X X X

X X X X X X X X X X X X X X X

X X X X X

X X X X X X X X

X X X X X

X X X X X

X X

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Table 10.3-3D Reactor Unit Operation Parameters Available for Cross-Referencing

<unit type> <property> CSTR TEMP(utemp) PRESSURE(upres) DP(upres) DUTY(uduty) CONVERSION(idno) PEXP(idno) ACTIVATIONidno), VOLUME(uvol) TMIN(utemp) TMAX(utemp) VMAX(uvol) RDATA(idno) WITHIN UNIT OPERATIONS CONTROLLER, MVC, OPTIMIZER
1

DESCRIPTIO N

CHANGE2

DEFI SPEC X X X X X X X X X X X X X X X X X

VARY X X X X X X X X X X X X X X X X X X X X X X

<reference> <property> 3 X X X X X X X X

Reactor temp. Reactor pressure Pressure drop Enthalpy change Conversion fraction Pre-exponential factor Activation energy Reactor volume Minimum temp. Maximum temp. Maxi. volume User-added real data

1 2 3

Includes SPEC, CONSTRAINT and OBJECTIVE statements. Applies to CASESTUDY CHANGE and PARAMETER statements and to INTERACTIVE changes. <reference> available to all SPEC, CONSTRAINT, OBJECTIVE, DEFINE and CASESTUDY RESULT statements.

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Table 10.3-3E Solids Handling Unit Operation Parameters Available for CrossReferencing
<unit type> <property> DRYER TEMP(utemp) PRESSURE(upres) DP(upres) DUTY(uduty) RFILTER DIAMETER(uleng) WIDTH(uleng) WDRATIO DPMAX(upres) RPM PSUBMERGED ANGLE PSOLIDS POROSITY FRES SRES CFACTOR SPHERICITY DPARTICLE (uflen) FCENTRIFUGE DIAMETER(uleng) RLIQUID RCAKE RHEIGHT RPM PSOLIDS POROSITY MRES SRES SPHERICITY DPARTICLE (uflen) LDIA LRPM TYPE CCDECANTER WRATIO LRATIO RECOVERY CONTROLLER, WITHIN CHANGE <reference> MVC, UNIT 2 OPTIMIZER <property> 3 DESCRIPTION OPERATION 1 DEFI SPEC VARY Temperature Pressure Pressure drop Enthalpy increase X X X X X X X X X X X X X X X X X X X X

Filter diameter Filter width Width to diameter Max. allowable DP Filter rotational speed Percent submerged Angle of filtration Percent. solids in cake Porosity of cake Resistance to filtrate Specific resistance Cake compressibility Sphericity of particle Particle diameter

X X X X X X X X X X X X X X

X X X X X X X X X X X X X X

X X X X X X X X X X X X X X

X X X X X X X X X X X X X X

X X X X X X X X X X X

Centrifuge diameter Rliquid/Rcentrifuge Rcake/Rcentrifuge Hcent/Rcent Rotational speed Pct. solids in cake Porosity of cake Resistance to filtrate Specific resistance Sphericity of particle Particle diameter Liquid diameter Liquid RPM Centrifuge type

X X X X X X X X X X X X X X

X X X X X X X X X X X X X X

X X X X X X X X X X X X X X

X X X X X X X X X X X X X X

X X X X X X X X X X X X X X

Solid mass ratio Liq. volumetric ratio % component liquid recovery

X X X

X X X

Chapter 10.4

SPECS, CONSTRAINTS AND OBJECTIVES 183

Table 10.3-3E Solids Handling Unit Operation Parameters Available for CrossReferencing
<unit type> <property> CONTROLLER, WITHIN CHANGE <reference> MVC, UNIT 2 OPTIMIZER <property> 3 DESCRIPTION OPERATION 1 DEFI SPEC VARY

DISSOLVER TEMP(utemp) DT(utemp) PRESSURE(upres) DP(upres) DUTY(uduty) AKC, BKC VOLUME(uvol) DRATE DFRAC CRYSTALLIZER TEMP(utemp) DT(utemp) PRESSURE(upres) DP (upres) DUTY(uduty) RECIRC(uLvRate) SSRATIO PRATE(uWtRate) PFRAC VOLUME(uLiqvol) MT(udens) MELTER/ FREEZER TEMP(utemp) DT(utemp) PRESSURE(upres) DP(upres) MELFRAC (idno) FREFRAC (idno) DUTY 1 2 3

Temperature Temp. increase Pressure Pressure drop Enthalpy increase Mass transfer parameters Volume of crystallizer Flow rate Fraction Temperature Temp. increase Pressure Pressure drop Enthalpy increase Recirculation rate Saturation ratio Production rate of crystal Fraction solute to crystallize Crystallizer volume Magma density

X X X X X X X X X X X X X X X X X X X X X

X X X X X X X

X X X X X

X X X X X X X X X X X X X X X X X X X X

X X

X X X X X

X X X X X X X X X X X

X X X X X X X X X X X

Temperature X Temperature X increase X Pressure X Pressure drop X Melt Fraction Freeze Fraction X Enthalpy increase Includes SPEC, CONSTRAINT and OBJECTIVE statements. Applies to CASESTUDY CHANGE and PARAMETER statements and to INTERACTIVE changes. <reference> available to all SPEC, CONSTRAINT, OBJECTIVE, DEFINE and CASESTUDY RESULT statements.

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Table 10.3-3F Utility Unit Operation Parameters Available for Cross-Referencing

WITHIN UNIT OP DEFINE Calculator Result Calculator Parameter Product temperature Product pressure Temperature increase Temp. below bubb pt. Temp. above dew pt. Pressure drop Feed co-factor Net enthalpy increase Fraction overhead Fraction bottoms Fraction product Rate overhead Rate bottoms Rate product Composition overhead Composition bottoms Composition product Specification CONTROL, MVC, OPTIMIZER SPEC X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X
6 1

<unit type> <property> CALCULATOR R(idno) P(idno) STCALC 4 TEMP(prno, utemp) PRESS(prno, upres) DT(prno, utemp) DTBB(prdno, utemp) DTAD(prdno, utemp) DP(prdno, upres) FACTOR(feeddno) DUTY(ubasis) 5 FOVHD(idno,ubasis) FBTMS(idno, ubasis) FPROD(idno, ubasis) ROVHD(idno,ubasis) RBTMS(idno, ubasis) RPROD(idno,ubasis) XOVHD(idno, ubasis) XBTMS(idno, ubasis) XPROD(idno, ubasis) CONTROLLER SPEC

DESCRIPTION

<reference> CHANGE <property>

2 3

VARY X X X

1 Includes SPEC, CONSTRAINT and OBJECTIVE statements. 2 Applies to CASESTUDY CHANGE and PARAMETER statements and to INTERACTIVE changes. 3 <reference> available to all SPEC, CONSTRAINT, OBJECTIVE, DEFINE and CASESTUDY RESULT statements. 4 prno, prdno refer to the product number: OVHD=1, BTMS=2, and PROD=3. 5 idno refers to spec value in sequence given on the FOVHD (or FBTMS, etc.) statement. 6 CASESTUDY only. Not available for INTERACTIVE CHANGES.

Chapter 10.4

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Table 10.3-3G Utility Unit Operation Parameters Available for Cross-Referencing

<unit type> <property> MVC SPEC(idno) OPTIMIZER SPEC(idno) CONSTRAINT (idno) PHASE ENVELOPE TC(utemp) PC(upres) TCT(utemp) PCT(upres) TCB(upres) PCB(upres) DESCRIPTION WITHIN CONTROL, UNIT MVC, CHANGE <reference> 2 OPS OPTIMIZER <property> 3 1 DEFINE SPEC VARY X X X X
6

Specification Specification Constraint

X 6 X

Critical temperature Critical pressure Cricondentherm temperature Cricondentherm pressure Cricondenbar temperature Cricondenbar pressure

X X X X X X

X X X X X X

X X X X X X

1 Includes SPEC, CONSTRAINT and OBJECTIVE statements. 2 Applies to CASESTUDY CHANGE and PARAMETER statements and to INTERACTIVE changes. 3 <reference> available to all SPEC, CONSTRAINT, OBJECTIVE, DEFINE and CASESTUDY RESULT statements. 6 CASESTUDY only. Not available for INTERACTIVE CHANGES.

Table 10.3-3H Non-steady State Unit Operation Parameters

<unit type> <property> DEPRESSURING PFINAL(upres) PRELIEF(upres) FINALTIME(utime) RELIEFTIME(utime) DTIME(utimet) CONSTANT(uwtra) Within Unit Operations
DEFI

Description

CONTROL, MVC, OPTIMIZER

SPEC1 VARY CHANGE2

Final vessel pressure Relief vessel pressure Final simulation time Vessel relief time Duration of relief Valve constant (weight rate)

X X X X X X X

X X X X X

X X X X X

<reference> 3 <property> X X X X X

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SPECS, CONSTRAINTS AND OBJECTIVES 186

Table 10.3-3H Non-steady State Unit Operation Parameters

<unit type> <property> DEPRESSURING PBACK (upres) CV CF IWAREA(uarea) HTAREA(uarea) HTC(uhtco) HTCFAC HTCVAP(uhtco) HTCLIQ(uhtco) C1 C2 C3 C4 C5 TEMP(utemp) DUTY(uduty) VRATE VOLUME(uliqvol) HOLDUP DIAMETER(uleng) VOLFACTOR LIQHEIGHT(ulen) WEIGHT(uwt) CP(ucp) HORIZONTAL(ulen) VERTICAL(uleng) TSTEP(utime) ISENTROPIC(pct) QFAC AFAC Within Unit Operations
DEFI

Description

CONTROL, MVC, OPTIMIZER

SPEC1 VARY CHANGE2

Valve back-pressure Valve coefficient Critical flow factor Initial wetted area Heat transfer area Heat transfer coef. HTC factor Vapor phase HTC Liquid phase HTC Heat model coef. 1 Heat model coef. 2 Heat model coef. 3 Heat model coef. 4 Heat model coef. 5 Final fluid temp. Final heat duty Final vent gas rate Total vessel volume Liquid holdup Vessel diameter Volume correction factor Height of holdup liquid Weight of vessel Specific heat of vessel Tangent-tangent vessel length Tangent-tangent vessel height Calculation time step expansion efficiency % Heat scaling factor Area scaling factor

X X X X X X X X X X X X X X X X X X X

X X X X X X X X X X X X X X X

X X X X X X X X X X X X X X X

<reference> 3 <property> X X X X X X X X X X X X X X X X X X X X X X X X X X X

X X X X X X X X X

X X X X X X X X X

X X X X X X X X X

X X X X X X X X X X X X X X X X 1 Includes SPEC, CONSTRAINT and OBJECTIVE statements. 2 Applies to CASESTUDY CHANGE and PARAMETER statements and to INTERACTIVE changes. 3 <reference> available to all SPEC, CONSTRAINT, OBJECTIVE, DEFINE and CASESTUDY RESULT statements.

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SPECS, CONSTRAINTS AND OBJECTIVES 187

Table 10.3-4 Thermodynamic Parameters

CONTROL, MVC, OPTIMIZER SPEC VARY X X CHANGE

Property
THERMO= id

Description
Thermo METHOD set ID (required when using multiple METHOD sets) Interaction parameter of comp. pair (i,j) Vary/change temp independent part st Vary/change 1 temp dependent part nd Vary/change 2 temp dependent part Critical temperature for component i Critical pressure for component i Critical volume for component i Acentric factor for component i Critical temperature scaling factor of components i through j Scaling factor for critical pressures of components i j Scaling factor for acentric factors of components i j Peneloux parameter for component i Parachor for component i Molecular weight of component i Normal boiling point temperature, comp. i Specific gravity of component i

KIJ(i,j) 2 KIJT(I,j) 2 KIJC(I,j) TC(i) PC(i) VC(i) ACEN(i) 1 STC(i,j) SPC(i,j)

1

X X X X X X X X X X X X X X X

X X X X X X X X X X X X X X X

SACEN(i,j) PENE(i) PCHO(i) MW(i) NBP(i) SPGR(i) 1 2

The supplied scaling factor applies to components i through j. KIJ, KIJT, and KIJC are available omly when METHOD SYSTEM-SRK or PR

Entry THERMO is required to identify the thermodynamic METHOD set associated with the specified property. This entry is required when the simulation includes more than one thermodynamic METHOD set. The following example illustrates a CONTROLLER varying the temperature portion of the interaction parameter for the pair consisting of components1 and 6. Note the THERMO entry identifies the appropriate METHOD set. THERMODYNAMIC DATA METHOD SYSTEM=PR, SET=PR01 ... CONTROLLER UID=CN1 SPEC CALCULATOR=CA1, R(2), VALUE=0 VARY THERMO=PR01, KIJ(1,6), EST2=0.1

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SPECS, CONSTRAINTS AND OBJECTIVES 188

Table 10.3-5 Reaction Set Parameters (Chapter 10.8)

Reaction type All reactions Reference property RXSET REACTION COMPONENT PEXP ACTIVATION TEXP KORDER EEXP A, B, C, D, E, F, G, or H C0, C1, or C2 Description Identifier of reaction set (required) Identifier of a specific reaction (required) Identifies a specific component (when needed) Pre-exponential factor of kinetics rate eqn. Activation energy of the reaction. Temperature exponential factor in rate eqn. Kinetic reaction order of component (COMP entry required) Equilibrium constant of the reaction equation Individual coefficients of an equilibrium reaction equation Individual coefficients of a conversion reaction.

Kinetics

Equilibrium

Conversion

The reaction set data shown in Table 10.3-5 may be used in DEFINE statements of appropriate unit operations. The RXDIST column model, Plug flow reactor and CSTR reactor all support kinetic reactions and data. Only the equilibrium reactor supports equilibrium reaction data, and only the Conversion reactor may access conversion data. Refer to chapter 10.8 for a complete description of reactions sets and associated data.

Examples:
Ex 10.3-5.1: Set the reaction pre-exponential factor to a calculator result:
CALCULATOR UID=CAL1 DEFINE P(1) AS STREAM=1, COMP=5, RATE PROCEDURE R(1)=P(1)*6.9 RETURN COLUMN UID=T1, NAME=LLEX PARAM TRAY=4, LLEX=50, DAMP=0.6 RXTRAY REFE=SET01, LOCAL=LSET01, TRAYS=1 DEFINE RXSET=LSET01, REACTION=REAC01, PEXP AS CALC=CAL1, R(1)

Example 10.3-5.2: Retrieve the kinetic order of component 3 from reaction Rx2 in set RS1:
CALCULATOR UID=CAL2 DEFINE P(3) AS RXSET=RS1, REACTION=RX2, COMP=3, KORDER

Note: The COMP entry is required to identify component 3 of KORDER data

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SPECS, CONSTRAINTS AND OBJECTIVES 189

10.4 Specifications, Constraints, and Objectives

Keyword Summary Generalized Specification Format
Specifying a stream property: SPEC STREAM=sid, <property 1>, PHASE=T or L or V or S, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Specifying a column-internal stream property: SPEC COLUMN=uid or SIDESTRIPPER=uid, <property 1>, PHASE=L or V, TRAY=value, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Specifying a unit operation parameter: SPEC <unit type=sid>, <property 1>, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Optimizer Objective Functions

Same as SPEC statement except use: OBJECTIVE instead of SPEC MAXI or MINI instead of VALUE=value RTOL instead of ATOL or RTOL

Optimizer Constraints
Same as SPEC statement except use: CONSTRAINT instead of SPEC

MAXI=value and/or MINI=value instead of VALUE=value

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 10.4

values given are defaults

SPECS, CONSTRAINTS AND OBJECTIVES 190

General Information
Generalized SPEC Statement
The SPEC statement defines a stream property, a tray vapor or liquid property, or a unit operation parameter. Each SPEC may be given as an absolute quantity (e.g., set the rate of stream 1 to 100 lbs/hr) or as a relative quantity (e.g., set the rate of stream 1 to twice that of stream 2). SPECS are available for the following unit operations: FLASH, SPLITTER, COLUMN/SIDESTRIPPER, SHORTCUT, LLEX, CONTROLLER, MVC, and OPTIMIZER

Number of SPEC Statements - Degrees of Freedom

There is always a one-to-one relationship between the degrees of freedom (or variables) and the number of SPEC statements. Degrees of freedom are either identified with a VARY statement or, in some cases, are inherent in the particular unit operation. A CONTROLLER has exactly one degree of freedom; i.e., there is exactly one upstream variable defined by the VARY statement, and one corresponding specification defined by the SPEC statement. As its name implies, the Multi Variable Controller (MVC) has an unlimited number of degrees of freedom. For each variable defined by a VARY statement, there is exactly one specification defined by a SPEC statement. The OPTIMIZER is different in that the optimum is determined by varying any number of flowsheet parameters. However, the number of degrees of freedom (VARY statements) must always be equal to or greater than the number of SPECS + CONSTRAINTS. The number of CONSTRAINTs that may be defined is independent of the number of variables. The number of degrees of freedom in COLUMNS and SIDESTRIPPERS is determined by the number of product streams. Each variable may be defined in a VARY statement, although a shorthand notation allows multiple variables to be defined on a single VARY statement. PRO/II requires exactly one SPEC statement for each variable given. FLASHES inherently have two degrees of freedom that establish a thermodynamic state. When using a simple FLASH (ADIA, ISOT, ISEN, DEW, DEWW, DEWH or BUBB), both thermodynamic variables are automatically set; thus, no SPEC statements are allowed. When using the TPSPEC statement, only one thermodynamic variable is set, permitting one SPEC statement to be given. The SHORTCUT distillation has two degrees of freedom for the first separation into two products, and two additional degrees for each additional product. Thus, NSPSHORTCUT = 2 * (NOP - 1) where NSP is the number of SPECS and NOP is the number of products. The SPLITTER has one degree of freedom for the first separation into two products, and adds one additional degree for each additional product. Thus, NSPSPLITTER = NOP - 1

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SPECS, CONSTRAINTS AND OBJECTIVES 191

CONSTRAINT and OBJECTIVE Statements

The OPTIMIZER CONSTRAINT statement defines the domain of acceptable flowsheet solutions. The OPTIMIZER OBJECTIVE statement defines the function to be minimized or maximized. CONSTRAINT and OBJECTIVE statements can access precisely the same flowsheet parameters as the SPEC statement for CONTROLLERS, MVC's, and OPTIMIZERS, and is therefore included in this discussion. For more detailed information, refer to Section 17.3, Flowsheet Optimizer.

Input Description
Generalized Specification Format
Specifying a stream property: SPEC STREAM=sid, <property 1>, PHASE=T or L or V or S, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

See Tables 10.3-2 A-B for valid STREAM <property >entries. Specifying a column-internal stream property: SPEC COLUMN=uid or SIDESTRIPPER=uid, <property 1>, PHASE=L or V, TRAY=value, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Specifying a unit operation parameter: SPEC <unit type=sid>, <property 1>, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

See Tables 10.3-3 A-H for valid unit operation <property> entries. The available dimensional units for each property are those specified in Table 4.2 for the appropriate unit class. The entries on the SPEC statement are order dependent. Each statement part, if given, must appear in the correct order: SPEC <primary>, <property 1>, part 1 (required) <operator>, part 2 (optional) <reference>, <property 2>, part 3 (conditional) VALUE=value, part 4 (required) {<tolerance>} part 5 (optional)

However, within a statement part, entries may appear in any order.

<primary> and <reference> entries

See Tables 10.3-2 A-B for valid STREAM <property >entries. See Tables 10.3-3 A-H for valid unit operation <property> entries.

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SPECS, CONSTRAINTS AND OBJECTIVES 192

The <primary> entry identifies the stream, internal column stream, or unit operation affected by the specification. The <property 1> entry identifies the unit operation parameter or stream property being specified. Similarly, the <reference> entry identifies the reference stream or unit operation that supplies the value, and the <property 2> entry identifies the stream property or unit operation parameter that supplies the value. If the <primary> entry is not given, it defaults to the current unit operation. All specifications made in a CONTROLLER, MVC, or OPTIMIZER must have a <primary> entry. For CAPE-OPEN unit operations, the syntax for <property 1> and <property 2> is PNAME(uom) = "propertyName", where propertyName is the name of a parameter exposed by the CAPE-OPEN unit. The property name should always be in double quotes. The valid list of property names is determined at run-time for each CAPE-OPEN unit operation and this list will be different for different CAPE-OPEN unit operations. Refer to the documentation provided with the specific CAPE-OPEN unit operation being used to determine the list of valid property names. The uom corresponding to the property name is optional and will work properly only if the CAPE-OPEN unit operation supports units-ofmeasure for its parameters. Refer to the documentation provided with the CAPE-OPEN unit operation to determine if it supports units-of-measure for its parameters. Part 3 is required if an <operator> entry is present; otherwise it is disallowed. Either <reference> or <property 2> (but not both) may be omitted from part 3, in which case it defaults to the corresponding part 1 entry. See the paragraph on automatic referencing below. When the specification is made relative to the total composite feed to the unit operation, the REFFEED keyword is used in place of STREAM. PRO/II issues a warning message if <property 1> and <property 2> have different dimensional units, but does not terminate the run.

<operator> entry
PLUS (aliases are SUM and ADD) MINUS TIMES DIVIDE (aliases are DIFFERENCE and SUBTRACT) (alias is MULTIPLY) (aliases are RATIO and OVER)

The <operator> is entered when the specification VALUE is supplied on a relative basis of <property 1> with respect to <property 2>.

Table 10.4-1 Operator Functions <operator> PLUS, SUM, ADD MINUS, DIFF, SUBT TIMES, MULTIPLY DIVIDE, RATIO, OVER none function <property 1> + <property 2> <property 1> - <property 2> <property 1> * <property 2> <property 1> / <property 2> <property 1> (Use <property 1> unmodified)

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SPECS, CONSTRAINTS AND OBJECTIVES 193

Referencing Part 1 Entries in Part 3

For clarity, many users may choose to completely define part 3 (<reference > and <property 2>) when making specifications that are relative. However, as a convenience, many of the items defined in part 1 are automatically transferred to part 3. Table 10.4-2 Automatic Referencing of Specifications Column Internal Streams TRAY PHASE COLUMN <property> dimensions basis vol% COMP=a, b WET/DRY Streams PHASE <property> dimensions basis vol% COMP=a, b WET/DRY Unit Operations <unit type>=uid parameter (idno) dimensions

The tables above list the items referenced from part 1 to part 3 unless overridden by the user. No information is referenced if a <unit type> is defined in one part and a STREAM is defined in the other.

VALUE Entry
VALUE = value This is the actual value the flowsheet needs to attain (within tolerance) before PRO/II will accept the flowsheet as being solved. In the following example, the stream BT must have an RVP of 12.0 before solution is reached: SPEC STREAM=BT, RVP, VALUE=12.0

<tolerance> Entries
{ATOL=value or RTOL=value} Tolerances may be given on an absolute or relative basis. For example, any value in the range 99.9 value 100.1 satisfies the following absolute tolerance: SPEC ...,VALUE=100, ATOL=0.1

Similarly, any value in the range 90 value 110 satisfies the following relative tolerance: SPEC ..., VALUE=100, RTOL=0.1 If a value is not supplied for ATOL and RTOL, either a default value of 0.01 or the value given by the MISC keyword on the TOLERANCE statement in the General Data category of input will be used.

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SPECS, CONSTRAINTS AND OBJECTIVES 194

SPECIFICATION Statements: Stream Standard Volume Rates

Many unit operations in PRO/II support operating specifications that specify a variety of properties of their product streams. Examples include product temperature, pressure, and phase state, to mention a few. However, only a few unit operations support specifying product rates. Unit operations enhanced to support adjusted standard volume flow rates include:

flash drum splitter distillation column algorithms Controllers (feedback controller, MVC, and Optimizer)

Keyword Interface
Generic syntax: SPEC STREAM=sid, <property 1>, <modifiers 1> & {<operator> <reference 2>, <property 2>, modifiers 2>} & VALUE=value, {miscellaneous modifiers} Standard liquid volume rates: SPEC STREAM=sid, RATE(LV, uLvol), {PHASE=T or L or V or S,} {WET or DRY}, & {<operator>, <reference 2>, <property 2>, <modifiers 2>} & VALUE=value, {ATOL=value or RTOL=value} Standard l gas volume rates: SPEC STREAM=sid, RATE(GV, uGvol), PHASE=T or L or V or S, {WET or DRY}, & {<operator>, <reference 2>, <property 2>,<modifiers 2>,} & VALUE=value, {ATOL=value or RTOL=value}

Adding ASTD as a qualifier to the RATE key word changes the specification to an

Adjusted Standard Volume specification. In all other respects, the syntax is unchanged.

Adjusted standard liquid volume rates: SPEC STREAM=sid, RATE(LV, ASTD, uLvol), PHASE=T or L or V or S, {WET,} & {<operator>, <reference 2>, <property 2>, <modifiers 2>,} & VALUE=value, {ATOL=value or RTOL=value}

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SPECS, CONSTRAINTS AND OBJECTIVES 195

Adjusted standard gas volume rates: SPEC STREAM=sid, RATE(GV, ASTD, uGvol), {PHASE=T or L or V or S,} {WET}, & {<operator>, <reference 2>, <property 2> <modifiers 2> <PHASE>, {WET}, & VALUE=value, {ATOL=value or RTOL=value} <operator> is required whenever a second reference is present., Otherwise, <operator> is not allowed. <reference 2>, <property 2>, and <modifiers 2> represent a reference to a second

datum. They may refer to a flow rate, including another ASTD rate, as does <property 1>, or they may refer to a different type of datum. Refer to chapters 10.3 through 10.6 of the PRO/II Keyword Manual for a thorough discussion of the syntax of SPECIFICATION statements.

Sample Specification of Standard Volume Rates

Distillation columns support specifications that specify rates of product draws. The first of the following two statements specifies the standard liquid volume rate of bottoms product BT to be 15.5 ft3/hr. The second specifies the standard gas volume rate of overhead product OV as 280.0 cubic meters per minute.
SPEC ID=COL1SPEC1, STREAM=BT, RATE(LV,FT3/H), TOTAL, WET, VALUE=15.5 SPEC ID=COL1SPEC2, STREAM=OV, RATE(GV,M3/MIN), TOTAL, WET, VALUE=280.0

Sample Specification of Adjusted Standard Volume Rates

Specifying volume rates at adjusted standard conditions is very similar to specifying volume rates at standard vapor conditions. Merely add keyword ASTD as an additional qualifier for the RATE entry. Compare the following specifications to the statements in the example immediately above.
SPEC ID=COL1SPEC1, STREAM=BT, RATE(LV, ASTD, FT3/H), TOTAL, WET, VALUE=15.5 SPEC ID=COL1SPEC2, STREAM=OV, RATE(GV, ASTD, M3/MIN), TOTAL, WET, VALUE=280.0

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SPECS, CONSTRAINTS AND OBJECTIVES 196

Examples
E10-4.1: Stream rate specifications:
Stream rates may be set on any basis using generalized specifications. Several examples follow. Set the flow rate of stream L1 to 25 standard liquid volume units. SPEC STREAM=L1, RATE(LV), VALUE=25 Set the flow rate of stream W2 to 1000 weight units. SPEC STREAM=W2, RATE(WT), VALUE=1000

Set the flow rate of stream C4 to the current value of R(3) from CALCULATOR C1. SPEC STREAM=C4, RATE(W), DIVIDE, CALC=C1, R(3), & VALUE=1

E10-4.2: Component recovery specifications:

Set the flow rate of stream M3 such that the total rate of components 3 plus 4 plus 5 is 1000 moles. SPEC STREAM=M3, COMP=3, 5, RATE, VALUE=1000 Set the flow rate of stream C1 such that the rate of component 3 is 25% of the component 3 rate in stream FD. Note that the second COMP=3, RATE is optional. SPEC STREAM=C1, COMP=3, RATE, RATIO, STREAM=FD, & COMP=3, RATE, VALUE=0.25 Set the flow rate of stream C2 such that the weight basis recovery of components 6 through 12 is 95% of components 6 through 12 in the total feeds to the unit. SPEC STREAM=C2, COMP=6,12, RATE(W), RATIO, REFFEEDS, VALUE=0.95

E10-4.3: Stream property examples:

Set temperature of stream 12 to be 5 K higher than the temperature of stream 10. Note that TEMPERATURE(K) is used by default for the <property 2> entry. SPEC STREAM=12, TEMPERATURE(K), MINUS, STREAM=10, & VALUE=5 Set the mole fraction of component 3 in stream C3 to 0.01. SPEC STREAM=C3, COMP=3, FRACTION, VALUE=0.01

Set the Reid vapor pressure of stream NAPH to 11.5 0.1, as calculated by the API Technical Data Book naphtha nomograph. SPEC STREAM=NAPH, RVP(APINAPHTHA), VALUE=11.5, & ATOL=.1

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SPECS, CONSTRAINTS AND OBJECTIVES 197

E10-4.4: Stream special properties examples:

Set the kinematic viscosity to be 0.7320 CST at the reference temperature (REFT) of 122.0 F for stream C4. SPEC STREAM=C4, KVIS(CST), REFT(F)=122.0, VALUE=0.7320 Set the cloud point temperature to be 60.0 C for stream C5. SPEC STREAM=C5, CLOUD(C), VALUE=60.0 Set the sulfur mass fraction to be 0.002 for stream C6. SPEC STREAM=C6, SULF, VALUE=0.002 Set the open cup (OC) flash point temperature to be 333.15 K for stream C7. SPEC STREAM=C7, FLPO(OC, K), VALUE 333.15 Open Cup (OC) and Closed Cup (CC) methods are the qualifiers associated to calculate flash point. CC is the default.

E10-4.5: Tray internal stream specifications:

Specify the rate of liquid from tray 1 as half the standard liquid volume rate of all feeds to the column. SPEC TRAY=1, PHASE=L, RATE(LV), REFFEEDS, & RATIO, VALUE=0.5 The next specification is made from within the column input. It sets the V/L ratio for tray 5 on a standard liquid volume basis to 2.5 0.15%. SPEC PHASE=V, TRAY=5, RATE(LV), RATIO, & PHASE=L, TRAY=5, RATE(LV), VALUE=2.5, & RTOL=.0015 The same specification made from a CONTROLLER on COLUMN UID=C1 is: SPEC COLUMN=C1, PHASE=V, TRAY=5, RATE(LV), RATIO, & PHASE=L, TRAY=5, RATE(LV), VALUE=2.5, & RTOL=.0015

E10-4.6: Unit operation specifications:

Set the pressure of flash drum F1 at 150 psia. Note that a DEFINE statement must be used instead of this SPEC statement when making the specification within the input block of the flash drum itself. SPEC FLASH=F1, PRESSURE(PSIA), VALUE=150 Specify the work calculated by compressor COM1 as 90 percent of the work produced by expander EXP2. SPEC COMPRESSOR=COM1, WORK, RATIO, & EXPANDER=EXP1, WORK, VALUE=0.9 S pecify the duty calculated by C AP E -OP E N unit C O2 to be a value of 13 B T U/HR . (T his as sumes that the C AP E -OP E N unit C O2 expos es a parameter named DutyOut and that the parameter s upports units -of-measure.) SPEC CAPE=CO2, PNAME(BTU/HR)="DutyOut", VALUE=13

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SPECS, CONSTRAINTS AND OBJECTIVES 198

E10-4.7: Examples of automatic referencing:

The following pairs of specifications are equivalent. They demonstrate the automatic referencing of <part 1> to <part 3>. In this example, STREAM=1 and RATE are automatically referenced. SPEC STREAM=1, COMP=2, RATE, RATIO, COMP=3, & VALUE=0.9 SPEC STREAM=1, COMP=2, RATE, RATIO, STREAM=1, & COMP=3, RATE, VALUE=0.9 In the next example, COMP=5 and RATE are automatically referenced. SPEC STREAM=1, COMP=5, RATE, RATIO, STREAM=2, & VALUE=3 SPEC STREAM=1, COMP=5, RATE, RATIO, STREAM=2, & COMP=5, RATE, VALUE=3

E10-4.8: OPTIMIZER OBJECTIVE Functions

The OBJECTIVE statement uses the same format as the SPEC statement with the following differences: OBJECTIVE MAXI or MINI RTOLER instead of SPEC instead of VALUE=value ATOL or RTOL

instead of

OBJECTIVE functions are flowsheet or calculated parameters to be minimized or maximized. All parameters available for the SPEC statement are also available as OBJECTIVE functions. See Section 17.3, Flowsheet Optimizer, for more details on OPTIMIZER OBJECTIVE statements.

E10-4.9: OPTIMIZER CONSTRAINT

The CONSTRAINT statement uses the same format as the SPEC statement with the following differences: CONSTRAINT instead of SPEC

MAXI=value and/or MINI=value instead of VALUE=value In the OPTIMIZER, CONSTRAINT statements define the bounds of acceptable flowsheet solutions. All parameters available for the SPEC statement are also available as CONSTRAINTS. See Section 17.3, Flowsheet Optimizer, for more details on OPTIMIZER CONSTRAINT statements.

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SPECS, CONSTRAINTS AND OBJECTIVES 199

10.5 DEFINE
Keyword Summary
Reference to stream properties: DEFINE <property> AS STREAM=sid, <property 1>, {<operator>, value or <reference 2>, <property 2>}

Reference to unit operation parameters: DEFINE <property> AS <unit type>=uid, <property 1>, {<operator>, value or <reference 2>, <property 2>}

General Information
The DEFINE statement sets unit operation parameters based on the results of previously computed unit operations and streams. DEFINE statements differ from SPEC statements in the following way: A SPEC statement specifies that a unit operation result will have the given value when the unit is solved while a unit operation or upstream stream parameter will be adjusted to meet that result. A DEFINE statement adjusts a unit operation parameter directly. For example, in an isobaric FLASH unit operation, a composition specification made on a product stream is described on a SPEC statement because PRO/II internally varies the temperature to meet the stream specification. FLASH UID= EX1, NAME= SPEC EXAMPLE FEED 1 PROD V= 2, L= 3 TPSPEC PRESSURE= 50 SPEC STREAM= 3, FRAC, COMP= 1, VALUE= 0.01 $ TEMPERATURE VARIES TO MEET STREAM 3 $ COMPOSITION SPECIFICATION

However, to fix the temperature relative to another calculated stream temperature, PRO/II requires the DEFINE statement to set the value normally fixed on the ISOTHERMAL statement. This first code fragment demonstrates directly entering the temperature. FLASH UID= EX2, NAME= ISO FEED 3 PROD V= V2, L= L2 ISOTHERMAL PRESSURE= 50, TEMP= 150 $ PRESSURE, TEMPERATURE FIXED
values given are defaults

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 10.5

DEFINE 200

The next code fragment rewrites the previous example to set the flash temperature at 10 degrees below the temperature of stream 3.

FLASH UID= EX2, NAME= DEFINE EXAMPLE FEED 3 PROD V= V2, L= L2 ISOTHERMAL PRESSURE= 50 DEFINE TEMP, AS, STREAM= 3, TEMP, MINUS, 10.0 $ PRESSURE FIXED AT 50, TEMPERATURE FIXED AT $ STREAM 3 TEMPERATURE MINUS 10 DEGREES. Most unit operation input parameters not set on a SPECIFICATION statement may be set on the DEFINE statement. The DEFINE statement will override input parameter entries; e. g., PRO/II will issue a warning message when a DEFINE statement is used to supply an overhead product rate previously given on a PRODUCT statement. See Table 10.3-2 A-B for a complete list of stream <properties> accessible by the DEFINE statement, and Table 10.3-3 A-H for a complete list of unit operation <reference> <properties> accessible by the DEFINE statement. In addition, the valid DEFINES for each unit operation are documented in the corresponding unit operation section in this manual. Table 10.3-4 lists thermodynamic parameters and Table 10.3-5 lists reaction set parameters that are available in the <reference> sections of DEFINE statements.

Input Description
The syntax of the DEFINE statement is an extension of the SPECIFICATION statement: General form: DEFINE <property> AS <reference 1>, <property 1>, {<operator>, value or <reference 2>, <property 2>}

Reference to stream properties: DEFINE <property> AS STREAM=sid, <property 1>, {<operator>, value or <reference 2>, <property 2>}

Reference to unit operation parameters: DEFINE <property> AS <unit type>=uid, <property 1>, {<operator>, value or <reference 2>, <property 2>}

<reference 2> may be a stream or unit operation regardless of what type <reference 1> is.

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DEFINE 201

<property> <stream id> and <property i> A<unit type>and <property i> <operator> Value

Any <property> shown in Table 10.3-2 A-B and10.3-3 A-H as accessible to DEFINE statements. Any <reference> property shown in Table 10.3-2 A-B. Any <reference> property shown in Table10.3-3 A-H. Any <operator> shown in Table 10.5-1. A numeric value.

Table 10.5-1 Operator Functions <operator> PLUS, SUM, ADD MINUS, DIFF, SUBT TIMES, MULTIPLY DIVIDE, RATIO, OVER none function <property 1> + <property 2> <property 1> - <property 2> <property 1> * <property 2> <property 1> / <property 2> <property 1> (Use <property 1> unmodified)

The DEFINE statement is order dependent, similar to the SPECIFICATION statement. The <reference 1> and <property 1> entries can appear in either order, provided they follow the AS keyword. If given, <reference 2> and <property 2> may be given in either order, provided they follow the <operator> entry. The <reference 1> entry usually is required, but may be omitted if <property 1> is a number. Unlike the SPECIFICATION statement, there is no automatic referencing from <property 1> to <property 2>. For CAPE-OPEN unit operations, the syntax for <property 1> and <property 2> is PNAME(uom) = "propertyName", where propertyName is the name of a parameter exposed by the CAPE-OPEN unit. The property name should always be in double quotes. The valid list of property names is determined at run-time for each CAPE-OPEN unit operation and this list will be different for different CAPE-OPEN unit operations. Refer to the documentation provided with the specific CAPE-OPEN unit operation being used to determine the list of valid property names. The uom corresponding to the property name is optional and will work properly only if the CAPE-OPEN unit operation supports units-ofmeasure for its parameters. Refer to the documentation provided with the CAPE-OPEN unit operation to determine if it supports units-of-measure for its parameters. The DEFINE statement retrieves only the current values of <property 1> and <property 2>. It is possible for retrieved values to differ from final flowsheet solution values if they are updated by another unit operation after being retrieved.

Chapter 10.5

DEFINE 202

DEFINE Statements: Stream Standard Volume Rates

Keyword Interface
Generic syntax:
DEFINE <attribute> AS <ref 1><prop 1> {<op> <ref 2><prop 2>}, {misc. modifiers} or AS VALUE=value (this option does access stream rates)

Standard liquid volume rates:

DEFINE <attribute> AS STREAM=sid, RATE(LV, uLvol), {WET or DRY}, & {PHASE=T, L, V, or S}, {<operator>, & <reference 2> <property 2>, <modifiers 2>}, {misc. modifiers}

Standard gas volume rates:

DEFINE <attribute> AS STREAM=sid, RATE(GV, uGvol), {WET or DRY}, & {PHASE=T, L, V, or S,} {<operator>, & <reference 2>, <property 2>, <modifiers 2>}, {misc. modifiers}

Adjusted standard liquid volume rates:

DEFINE <attribute> AS STREAM=sid, RATE(LV, ASTD, uLvol), {WET}, & {PHASE=T, L, V, or S,} {<operator>, & <reference 2>, <property 2>, <modifiers 2>}, {misc. modifiers}

Adjusted standard gas volume rates:

DEFINE <attribute> AS STREAM=sid, RATE(GV, ASTD, uGvol), {WET}, & {PHASE=T, L, V, or S,} {<operator>, & <reference 2>, <property 2>, <modifiers 2>}, {misc. modifiers}

Note: Adjusted standard liquid and adjusted standard vapor rates always are DEFINEd on a WET basis and TOTAL phase. This is due to conventions adopted to handle mixed-phases and other special conditions. All DEFINE constructs that allow a second reference are able to refer to stream flow using an ASTD basis. In keywords, the second reference must appear after an operator (PLUS, MINUS, DIVIDE or MULTIPLY). The operator must appear after the primary reference and before the second reference. It acts as a delimiter between the two reference constructs. <operator> is required whenever a second reference is present., Otherwise, <operator> is not allowed. <reference 2>, <property 2>, and <modifiers 2> represent a reference to a second datum. They may refer to a flow rate, including another ASTD rate, as does <property 1>, or they may refer to a different type of datum.

Chapter 10.5

DEFINE 203

Examples of Unit Operation DEFINEs

E10.5-1: Isothermal flash
Define the flash temperature and pressure of flash drum FL1 relative to streams S1 and S2, respectively. FLASH UID= FL1 FEED F1 PROD M= M1 ISOTHERMAL DEFINE TEMP AS STREAM= S1, TEMP DEFINE PRESSURE AS STREAM= S2, PRESSURE, MINUS, 10

E10.5-2: Heat exchanger

Define the pressure drop on the COLD side of heat exchanger HX1 as the difference between the pressures of streams S1 and S2. HX UID= HX1 HOT FEED= FH1, M= PH1 COLD FEED= FC1, M= PC1 OPERATION DUTY=10.0 DEFINE CDP AS STREAM=S1, PRESSURE, MINUS, & STREAM=S2, PRESSURE

E10.5-3: Compressor
Define polytropic efficiency as a CALCULATOR result. COMPRESSOR UID=CMP1 FEED 1 PROD V=2 OPERATION PRESSURE=300 DEFINE POLY AS CALCULATOR=CAL1, R(1)

E10.5-4: CAPE-OPEN
PIPE UID=PI1 FEED S1 PRODUCT M=S2 LINE NPS=16,40, LENGTH=10, DPCORR=BBM, XOPTION=CONTINUE CAPEOPENUNIT UID=CO2 PROGID=HTRICO100.XIST SIDE (HotInlet) FEED=S5 SIDE (ColdInlet) FEED=S7 SIDE (HotOutlet) PROD=S6 SIDE (ColdOutlet) PROD=S10 DATAFILE=pipe_primary_define_CO2.dat DEFINE PNAME(FT)="ShellIDIn" AS PIPE=PI1, DIAMETER(FT)

Chapter 10.5

DEFINE 204

Chapter 10.5

DEFINE 205

10.6 CHANGE and VARY Statements

Keyword Summary
CONTROLLER format (Section 17.1): VARY STREAM=sid or <unit type>=uid or THERM=setid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {EST2=value or PCT2=value} MVC format (Section 17.2): VARY STREAM=sid or <unit type>=uid or THERM=setid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {EST2=value or PCT2=value}, {SFACTOR=value} OPTIMIZER format (Section 17.3): VARY STREAM=sid or <unit type>=uid or THERM=setid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {RTOLER=value, RPERTURB=value, APERTURB=value} COLUMN format (Section 12.1): VARY FEED=sid,..., DRAW=sid,..., DUTY=idno,... LLEX format (Section 12.9): VARY DUTY=idno,..., DRAW=sid,..., FEED=sid,... CASESTUDY format (Section 18.2): CHANGE STREAM=sid or <unit type>=uid or THERM=setid, <parameter>, VALUE=value For CAPE-OPEN unit operations, the syntax for <property 1> and <property 2> is PNAME(uom) = "propertyName".

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 10.6

values given are defaults

VARY AND CHANGE STATEMENTS 206

General Information
VARY and CHANGE Statements
In general, most non-integer stream and unit operation input parameters may be varied on a VARY statement. Table 10.3-3 A-H tabulates all the unit operation parameters accessible to the CONTROLLER, MVC, and OPTIMIZER VARY statements. Stream properties also are accessible to these unit operations as shown in Table 10.6-1. In addition, the COLUMN and LLEX unit operations permit parameters to be varied internal to that unit operation. Table 10.3-4 shows the thermodynamic parameters available to these unit operations. It is important to note that varying thermodynamic parameters directly changes the parameters values in the VLE K-value calculations in the first instance. If any other property calculations in the same method set use the VLE K-value data (i.e., the user has not supplied individual sets of data for enthalpy, entropy, etc.) then the results of these calculations will also change to reflect the new parameter values. Thermodynamic parameters may be varied for SRK or PR K-values calculations only. Stream properties also are accessible to these unit operations as shown in Table 10.6-1. In addition, the COLUMN and LLEX unit operations permit parameters to be varied internal to that unit operation.
Table 10.6-1 <parameters> Accessible to the VARY and CHANGE Statements From CONTROLLER, MVC and OPTIMIZER VARY Statements and CASESTUDY CHANGE Statements Streams TEMP PRESSURE RATE (Mole rate) Extensive, see Table 10.3-3A-H See Table 10.3-4

Unit Ops Thermodynamic

From COLUMN and LLEX VARY Statements and CASESTUDY CHANGE Statements COLUMN (Section 12.1) LLEX (Section 12.9) DUTY 1 FEED (Feed mole rate) 2 DRAW (Draw mole rate)

DUTY 1 FEED (Feed mole rate) DRAW (Draw mole rate) 1 Use CHANGE STREAM construct for CASESTUDY. 2 Not available on merged IO columns if draw is a side stripper feed.

Chapter 10.6

VARY AND CHANGE STATEMENTS 207

The CHANGE statement is a feature of CASESTUDY. All unit operation and stream and thermodynamic parameters accessible to the CONTROLLER statement are also accessible to the CHANGE statement.

Input Description
CONTROLLERS, MVCs, and OPTIMIZERS
CONTROLLER format (Section 17.1): VARY STREAM=sid or <unit type>=uid or THERM=setid, <parameter>, {MINI=value, MAXI=value, STEPSIZE=value}, {EST2=value or PCT2=value} MVC format (Section 17.2): VARY STREAM=sid or <unit type>=uid or THERM=setid, <parameter>, {MINI=value, MAXI=value, STEPSIZE=value}, {EST2=value or PCT2=value}, {SFACTOR=value} OPTIMIZER format (Section 17.3): VARY STREAM=sid or <unit type>=uid or THERM=setid, <parameter>, {MINI=value, MAXI=value, {STEPSIZE=value}, {RTOLER=value, RPERTURB=value, APERTURB=value}

STREAM=sid and <parameter> or <unit type>=uid and <parameter> or THERM=setid and <parameter>

Any stream <parameter> shown in Table 10.6-1.

Any unit operation <parameter> shown as accessible to the VARY statement in Table 10.3-3 A-H. Any THERMODYNAMIC parameter given in Table 10.3-4. When used in conjunction with a CONTROLLER, MVC, or OPTIMIZER, a RETURNUNIT keyword must be provided in that unit operation. The minimum or maximum value that the control parameter may be adjusted to. OPTIMIZER VARY statements require both MINI and MAXI entries. The maximum allowable change in the control parameter from iteration to iteration. This entry defines the value for the control parameter on the second iteration. EST2 is the actual value for the second guess, while PCT2 is the percentage change from the initial value. The default values are PCT2=2 for the

MINI MAXI STEPSIZE EST2 PCT2

Chapter 10.6

VARY AND CHANGE STATEMENTS 208

CONTROLLER and PCT2=10 for the MVC. SFACTOR RTOLER RPERTURB APERTURB Scale factors for MVC. See Section 17.2 for details. Relative tolerance for the OPTIMIZER. See Section 17.3 for details. Sets the perturbation step size for the OPTIMIZER. See Section 17.3 for details.

Columns and Liquid-Liquid Extractors

COLUMN format (Section 12.1): VARY FEED=sid,..., DRAW=sid,..., DUTY=idno,... LLEX format (Section 12.9): VARY FEED=sid,..., DRAW=sid,..., DUTY=idno,...

FEED DRAW HEAT

Vary feed sid mole rate in a COLUMN (see Section 12.1) or LLEX (see Section 12.9). Vary draw sid rate in a COLUMN or LLEX. See Sections 12.1 and 12.9 for more details. Vary the duty in COLUMN or LLEX heater or cooler idno. See Sections 12.1 and 12.9 for more details.

CASESTUDY
CASESTUDY format (Section 18.2): CHANGE STREAM=sid or <unit type>=uid, <parameter>, VALUE=value

STREAM=sid and <parameter> or <unit type>=uid and <parameter> or THERM=setid and <parameter> VALUE

Any stream <parameter> shown in Table 10.6-1.

Any unit operation <parameter> shown as accessible to the VARY statement in Table 10.3-3.

Any THERMODYNAMIC parameter given in Table 10.3-4. New <parameter> value for CASESTUDY.

Chapter 10.6

VARY AND CHANGE STATEMENTS 209

For CAPE-OPEN unit operations, the syntax for <property 1> and <property 2> is PNAME(uom) = "propertyName", where propertyName is the name of a parameter exposed by the CAPE-OPEN unit. The property name should always be in double quotes. The valid list of property names is determined at run-time for each CAPE-OPEN unit operation and this list will be different for different CAPE-OPEN unit operations. Refer to the documentation provided with the specific CAPE-OPEN unit operation being used to determine the list of valid property names. The uom corresponding to the property name is optional and will work properly only if the CAPE-OPEN unit operation supports units-ofmeasure for its parameters. Refer to the documentation provided with the CAPE-OPEN unit operation to determine if it supports units-of-measure for its parameters.

Interactive Changes
In general, all stream and unit parameters which may be adjusted by a VARY or CHANGE statement may also be changed interactively. Note, however, that each parameter may be adjusted in only one place; i.e., if a parameter is adjusted by a CONTROLLER VARY statement, it is no longer available to be changed interactively. Refer to Section 18.3, Interactive Execution, for more information relative to the PRO/II interactive feature. Thermodynamic parameters are not available to the interactive CHANGE facility.

Examples
E10.6-1: CONTROLLER and a COLUMN
Vary the top pressure in column C1 to achieve a composition specification. COLUMN UID= C1 PSPEC PTOP= 50 ... CONTROLLER UID= CON1 VARY COLUMN= C1, PTOP SPEC STREAM= S1, FRAC, COMP=1, 4, VALUE= 0.05

E10.6-2: COLUMN in a CASESTUDY

Change the top pressure in column C1 in a CASESTUDY specification. COLUMN UID= C1 PSPEC PTOP= 50 ... CASESTUDY OLDCASE= BASECASE CHANGE PTOP, VALUE=60

Chapter 10.6

VARY AND CHANGE STATEMENTS 210

E10.6-3: CONTROLLER and a FLASH

Vary the SRK binary interaction parameter for ethane-ethylacrylate to achieve a composition specification on the ethylacrylate in a flash product stream. Note that the RETURNUNIT keyword is provided as required. This keyword specifies the FLASH unit as the first unit that the CONTROLLER will affect in the calculation sequence. Also, note that the input reprint shows the original value of the SRK interaction parameter, and not the value used to meet the specification. This is because the input reprint is generated before the calculation sequence begins. TITLE CASEID=BASECASE PRINT INPUT=ALL,STREAM=PART COMP LIBID 1,H2O/2,C2/3,C3/4,ETACA THERMO METHOD SYSTEM=SRK,SET=SET01,DEFAULT STREAM PROP STREAM=1,TEMP=100,PRESSURE=100,COMP=100/100/100 PROP STREAM=1A,TEMP=100,PRESSURE=100,COMP=4,100 UNIT MIXER FEED 1,1A PROD M=2 FLASH UID=FL1,KPRINT FEED 2 PROD V=1V1,L=1L1 ISO PRESSURE=100, TEMP=100 METHOD SET=SET01 CONTROLLER SPEC STREAM=1V1,COMP=4,FRAC(M),VALUE=0.0125 VARY THERM=SET01, KIJ(2,4), MINI=0.00001, MAXI=1.5 CPARAMETER IPRINT, RETURNUNIT=FL1 END

E10.6-4: CONTROLLER and a CAPE-OPEN

TITLE PROJECT=COVARY DESC Test VARY on CAPE-OPEN parameter SEQUENCE SIMCI COMPONENT DATA LIBID 1,WATER, BANK=SIMSCI,PROCESS THERMODYNAMIC DATA METHOD SYSTEM=SRK, SET=SRK01, DEFAULT STREAM DATA PROPERTY STREAM=FEED1, TEMPERATURE=60, PRESSURE=25, PHASE=M, & COMPOSITION(M,LBM/H)=1,100 UNIT OPERATIONS CAPEOPENUNIT UID=CO1 PROGID=SIMSCI.MIXER.83 SIDE(Feed1) FEED=FEED1

Chapter 10.6

VARY AND CHANGE STATEMENTS 211

SIDE(Product1) PROD=PROD1 SIDE(Product2) PROD=PROD2 PAR (PressureDrop) 0.2 PAR (HeatInput) 0 PAR (SplitFactor) 0.5 CONTROLLER UID=CN1 SPEC STRM=PROD1, PRES, VALUE=20 VARY CAPE=CO1, PNAME="PressureDrop", STEPSIZE=100000 CPARAMETER IPRINT, SOLVE END

Chapter 10.6

VARY AND CHANGE STATEMENTS 212

Chapter 10.6

VARY AND CHANGE STATEMENTS 213

10.7 Procedure Data

Keyword Summary Category Identification (required)
PROCEDURE DATA

Procedure Header (required)

PROCEDURE ID=text, NAME=text

Procedure Setup (optional)

PDATA name1, name2, ... PARAMETER MAXNOR=15

Procedure Code (required)

The CODE and RETURN statements are required. All others are optional. CODE

FORTRAN Statements
DIMENSION var( ), var( ), ... INTEGER var{()}, var{()}, ... REAL var{()}, var{()}, ... var = expression GOTO mm CONTINUE IF (expression) conditional clause IF (expression) THEN ELSEIF (expression) THEN ELSE ENDIF DO mm IXi= i, j, k DO mm ISi= sid1, sid2 TRACE option RETURN

nn nn nn nn nn

nn nn nn nn

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 10.7

values given are defaults

PROCEDURE DATA 214

General Information
The Procedure Data Category, if present, is supplied after the Stream Data Category, and precedes the Unit Operations Data. It offers much of the calculation power of FORTRAN without the need for compilation and linking. It contains one or more PROCEDURE blocks which may be accessed by unit operations in much the same way as subroutines are accessed by FORTRAN programs. In this version of PRO/II, only the PLUGFLOW, CSTR, BATCH, and Reactive Distillation unit operations may access PROCEDURE blocks, for the purpose of calculating reaction rates. Later versions of PRO/II will have an extensive list of callable PROCEDURE blocks. A PROCEDURE block has two main sections: The setup section and the code section. In setup, flowsheet parameters involved in the calculations are retrieved. The user supplies the actual FORTRAN in the code section.

Input Description Category Identification (required)

PROCEDURE DATA

Follows the Stream Data Category and precedes the UNIT OPERATION statement. An unlimited number of PROCEDURE blocks may follow.

Procedure Header (required)

PROCEDURE ID=text, NAME=text

This header is required at the start of each PROCEDURE block. ID The PROCEDURE identifier, used to select the kinetics model within the PLUGFLOW or CSTR or BATCH or Reactive Distillation block. A maximum of eight alphanumeric characters may be given. Embedded blanks are not permitted. This is an optional description field used for labeling at output time. Up to 40 alphanumeric characters may be given, including embedded blanks. The following characters are disallowed: =/ * .&$()

NAME

Chapter 10.7

PROCEDURE DATA 215

Procedure Setup (optional)

PDATA name1, name2, ...

The PDATA statement is used to define input variables used in the CODE section that follows. They are the users calling argument list into the PROCEDURE block from the flowsheet. The actual values are supplied on DEFINE statements in the CSTR, PLUGFLOW, BATCH, and Reactive Distillation unit operation. Variables defined here may not be changed in the CODE section.

namei

A real, scalar variable. The name must start with an alpha character and may be no more than eight characters long. An unlimited number of variables are allowed.

Example: Define a calling argument list for fraction void and particle size. PDATA VOID, PSIZE

Enter the maximum number of reactions that can be calculated by the PROCEDURE block.
PARAMETER MAXNOR=15 Note : The maximum number of reactions (MAXNOR) needs to be changed only if the PROCEDURE block handles more than the default number of reactions, i.e. 15 reactions.

Procedure Code (required)

The procedure code section is required. It begins with a CODE statement and ends with a RETURN statement. Elements of the Language Each statement contains a maximum of 80 characters. An ampersand (&) at the end of a line indicates continuation on the following line. Note that an asterisk(*) is not valid as a continuation marker, since it signifies multiplication. All lines of code except the CODE statement may be preceded by a unique numeric label from 1 to 99999 (shown as nn in this manual). A currency sign ($ in the United States) causes all following data on the line to be interpreted as a comment rather than as code. Unlike FORTRAN, a C in column one does not designate a comment statement. Predefined Variables

Chapter 10.7

PROCEDURE DATA 216

The following variables names are reserved. They are used to pass values between the procedure and the unit operation which uses the procedure. The first tables list variables which provide input values to the procedure. They may not appear on the left side of an assignment statement.
Table 10.7-1A Predefined Variables

Property

Variable Name

PFR

CSTR

Batch

RxDist

REAL SCALAR VARIABLES SUPPLIED IN STANDARD PROBLEM DIMENSIONAL UNITS Temperature RTEMP X X X Pressure RPRES X X X Total Molecular weight RMW X X X Vapor Phase RVMW Liquid Phase RLMW L1 Phase RL1MW L2 Phase RL2MW Specific gravity (60/60) RSPGR X X X Total Molar Rate RMRATE X X X Vapor Phase RVMRAT Liquid Phase RLMRAT L1 Phase RL1MRA L2 Phase RL2MRA Weight Rate RWRATE X X X 1 Standard Volumetric Rate RSVRAT X X X 1 Actual Volumetric Rate RAVRAT X X X Vapor Phase RVVRAT Liquid Phase RLVRAT L1 Phase RL1VRA L2 Phase RL2VRA Liquid Fraction RLFRAC X X X L1 Phase RL1FRA L2 Phase RL2FRA Vapor Phase Viscosity RVVISC X X X Liquid Phase Viscosity RLVISC X X X Vapor Phase Conductivity RVCOND X X X Liquid Phase Conductivity RLCOND X X X Vapor Phase Sp. heat RVCP X X X Liquid Phase Sp. heat RLCP X X X Surface tension RSURF X X X Absolute Temperature RTABS X X X

X X X X X X X X X X X X X X

X X X X X X X X X X X X X X X

Chapter 10.7

PROCEDURE DATA 217

Table 10.7-1A Predefined Variables

Property

Variable Name

PFR

CSTR

Batch

RxDist

REAL SCALAR VARIABLES SUPPLIED IN STANDARD PROBLEM DIMENSIONAL UNITS Tube Diameter (fine length) TDIAM X Tube Length TLEN X Cumulative Length CUMLEN X Plug Flow Step Size (fine DELX X length) Total reactor volume (CSTR VOLUME X X X & BATCH) or volume step size of PLUGFLOW reactor Vapor Phase Volume RVVOLU Liquid Phase Volume RLVOLU L1 Phase Volume RL1VOL L2 Phase Volume RL2VOL Gas Constant RGAS X X X

X X X X X

1 Volumetric flow rates for CSTR and PLUGFLOW are calculated using bulk compositions assuming the specified reactor phase, even if the phase is actually mixed. A warning is printed if the actual phase is mixed.

Table 10.7-1B Predefined Variables INTEGER Scalar Variables

Total # of components Total # of reactions Reaction phase Basis for Rate Calculation 0 = molar 1 = partial pressure 2 = fugacity 3 = mole-gamma Step # Unit # for output file Unit # for index file Maximum # of reactions

Variable Name
NOC NOR IRPHAS ICPFA

PFR
X X X X

CSTR
X X X X

Batch
X X X X

RxDist
X X

ISTEP IOUT INDX MAXNOR

X X X X

X X X

X X X

X X X

Chapter 10.7

PROCEDURE DATA 218

Table 10.7-1C Predefined Variables REAL Arrays

Dimension : NOC Total Molar Composition Total Molar Concentration Vapor Phase Liquid Phase L1 Phase L2 Phase Vapor Phase Fugacity Liquid Phase Fugacity L1 Phase L2 Phase Liquid Phase Activity L1 Phase L2 Phase Vapor phase Mole Fractions Liquid phase Mole Fractions L1 Phase L2 Phase Vapor phase Mass Fractions Liquid phase Mass Fractions L1 Phase L2 Phase Dimension : 70 Real numbers supplied on RDATA statement Dimension : 200 Real numbers supplied on SUPPLE statement Dimension : NOR Activation Energy* Pre-exponential factor Temperature Exponent Dimension : (NOC,NOR) Stoichiometric factor Reaction order

Variable Name
XTOTAL XCONC XVCONC XLCONC XL1CON XL2CON XVFUG XLFUG XL1FUG XL2FUG XLACT XL1ACT XL2ACT XVAP XLIQ XLIQ1 XLIQ2 XVMFRA XLMFRA XL1MFR XL2MFR RDATA

PFR
X X

CSTR
X X

Batch
X X

RxDist
X X X X X X X X X X X X X X X X X X X X X

X X

X X

X X

SUPPLE

ACTIVE PREEXP TEXPON STOICH ORDER

X X X X X

X X X X X

X X X X X

X X X X X

Chapter 10.7

PROCEDURE DATA 219

Chapter 10.7

PROCEDURE DATA 220

Table 10.7-1D Predefined Variables INTEGER Arrays

Dimension : 10 Integer supplied on IDATA statement Dimension : NOR Base Component Basis for Rate Calculation for each reaction (liquid phase) 0 = molar 2 = fugacity 3 = mole-gamma 4 = mole fraction 5 = mass fraction Basis for Rate Calculation for each reaction (vapor phase) 0 = molar 1 = partial pressure 2 = fugacity 4 = mole fraction 5 = mass fraction Dimension : (NOC,NOR) Phase of reaction 1 = Vapor components 2 = Liquid components

Variable Name
IDATA

PFR
X

CSTR Batch RxDist

X X X

IDBASE ILBASI

X X
1

X X

IVBASI

IPHASE

1 Available only for Boiling Pot CSTR * There is an important distinction between the values of activation energy for inline procedures and calculations involving local reaction sets in distillation columns or reactors. The values of activation energy supplied the reference reaction set (in RXDATA) or in the local reaction sets are assumed to be in thousands of energy units per mole units, whereas, in the case of procedures the user-supplied value is used without the above assumption. e.g., For the SI system, a value of ACTIV=123 kJ/kg-mole in the RXDATA or local reaction set is used as 123,000 kJ/kg-mole in calculations. A procedure using the same variable, say ACTIV(1), would calculate based upon a value of 123 kJ/kg-mole.

Chapter 10.7

PROCEDURE DATA 221

The following variables are the PROCEDURE block results available to PRO/II after control is returned to the PLUGFLOW, CSTR or Reactive Distillation unit operation. RRATES must be defined for all reactions. Table 10.7-2 PROCEDURE Results PROCEDURE Results Variable Name PFR CSTR Batch RxDist

Values of solution flag: 0 Default value. PRO/II assumes the PROCEDURE step has solved. 1 PROCEDURE Solved. 2 PROCEDURE failed, but continue calculations if in a recycle or control loop. 3 PROCEDURE failed, stop all flowsheet calculations. Reaction rates for each reaction moles/ (liqvol*time) for 1 OPERATIONPHASE=L , B moles/(vapvol*time) for 1 OPERATION PHASE=V Temperature derivatives for each reaction Composition derivatives for each reaction
1

I SOLVE

RRATES(NOR)

DRDT(NOR) DRDX(NOC, 2 NOR)

X X

CSTR and PLUGFLOW should not be used when multiphase reactions are expected. Except for Reactive distillation and the CSTR boiling pot model, PRO/II assumes the phase is 100% liquid or vapor as defined on the OPERATION statement. The use of this is optional.

Chapter 10.7

PROCEDURE DATA 222

FORTRAN Statements
CODE This statement marks the start of the FORTRAN-based procedure section of the PROCEDURE block.

Declaration Statements
REAL rname1, rname2(i), rname3(j, k) ... iname1, iname2 (i), iname3 (j, k) ... INTEGER

DIMENSION name1 (i), name2 (j, k) ...

These statements are used to define local scalars and arrays for use in the code. Each subscript may be an integer constant, or two integer constants separated by a colon to specify both the lower and upper array bounds. When defined by the DIMENSION statement, variables assume the normal FORTRAN convention that assigns names starting with I through N as integers, and all others as floating-point. Name lengths may be 8 characters long. Variables defined here may be changed in the code. Variables not defined here are assumed to be real or integer according to the first character. Variable names must not conflict with any reserved words, predefined variables (Table 10.7-1 or 10.7-2), or PDATA variables. Examples:
DIMENSION A(20,20), B(20), X(20) REAL MASS COUNT, TAB(100)

INTEGER REAL

REVENU(1990:1995), PROFIT(1990:1995), LOSS(1990:1995)

A variable may only appear once on these statements. The following is valid in standard FORTRAN, but not in the PROCEDURES:
REAL MOLWT

DIMENSION MOLWT(50)

Both standard FORTRAN and the PROCEDURES accept this equivalent form:
REAL MOLWT(50)

Assignment Statements
nn variable =expression

The expression is governed by standard FORTRAN conventions. The operations on a given statement are executed in the following order:

Chapter 10.7

PROCEDURE DATA 223

1. 2. 3. 4. 5.

Expressions within parentheses ( ) Functions Exponential (**) Multiplications and divisions (,/) Additions and subtractions (+,-)

With the exception of exponentiation, calculations with the same precedence are evaluated from left to right. Multiple exponentiations without parentheses to explicitly specify the evaluation the evaluation order are not permitted. For example, the following is invalid: BADVAL = A**B**C Predefined variables in Table 10.7-1 and PDATA variables may not appear on the left side of an assignment statement.

FORTRAN Intrinsic Functions

The following FORTRAN intrinsic functions can be used in expressions:
Table 10.7-3 FORTRAN Intrinsic Functions Arguments Function ABS DIM EXP INT LOG LOG10 MIN MAX MOD NINT SQRT SIN COS TAN ASIN ACOS ATAN SINH COSH TANH Description Absolute Value Positive Difference Exponential e Truncation Natural Logarithm Common Logarithm Minimum Value Maximum Value Remainder Nearest integer Square Root Sine (radians) Cosine (radians) Tangent (radians) Arc Sine (radians) Arc Cosine (radians) Arc Tangent (radians) Hyperbolic Sine Hyperbolic Cosine Hyperbolic Tangent Number 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 Type real real real real real real real real real real real real real real real real real real real real Type of Result real real real integer real real real real real integer real real real real radian radian real real real real

Chapter 10.7

PROCEDURE DATA 224

PRO/II Intrinsic Functions

Table 10.7-4 lists all available PRO/II intrinsic functions. In the table, cno represents an integer component number which is an integer constant or variable. Property values are retrieved in the dimensional units used for problem input. Table 10.7-4 PRO/II Intrinsic Functions Pure Component Properties Function CMW(cno) CNBP(cno) CSPGR(cno) CTC(cno) CPC(cno) CVC(cno) COMEGA(cno) Description of Property Molecular weigh Normal boiling temperature Specific gravity (60F/60F) Critical temperature Critical pressure Critical volume, cc/gm-mole Acentric factor

Calculation Flow Control Statements

nn GOTO mm

This is the standard FORTRAN statement that branches to label mm unconditionally. GO TO written as two words is supported.
nn CONTINUE

This statement serves as a branch destination or the end of a DO loop. It performs no calculations. IF Statement
nn IF (expression) conditional clause

This statement allows logical branching during calculations and conforms to standard FORTRAN rules for IF statements. If the parenthetic expression is true, it executes the conditional clause. The conditional clause may not be one of the following:
REAL ELSEIF RETURN INTEGER ELSE DIMENSION ENDIF IF DO

Chapter 10.7

PROCEDURE DATA 225

Table 10.7-5 Logical Operators In IF Statements Operator

.EQ. .NE. .LT. .GT. .GE. .LE.

Description
equal to not equal to less than greater than greater than or equal to less than or equal to

Operator
.AND. .OR. .EQV. .NEQV. .NOT.

Description
both true either true equivalent not equivalent true/false toggle

nn IF (expression) THEN ELSEIF (expression) THEN ELSE ENDIF

These statements conform to standard FORTRAN IF-THEN-ELSE statements, allowing for structured branching of code. ELSE IF and END IF written as two words are also accepted. Block IF constructs can be nested. DO Loops
nn DO mm ivar = i, j, k

This statement defines the beginning of a DO loop having a range extending through statement label mm. i and j are initial and final indices respectively. The increment step k is optional and defaults to 1. TRACE Statement
nn TRACE option

Trace statements control printing an historical trace as calculations proceed. This facilitates debugging the code in the procedure. Options are: ON BRANCH OFF Prints line number, statement number, and (action taken/new variable value) as each statement executes. Prints TRACE information only for branching statements such as IF, GOTO or DO. Turns off all TRACE options.

Chapter 10.7

PROCEDURE DATA 226

Example:
TRACE BRANCH (Traces branching only) TRACE OFF (No trace at all) TRACE ON (Traces every statement)

Calculation Termination Statement

nn RETURN

The RETURN statement signals the end of the calculation procedure and must appear as the last statement in the CODE section. Only one RETURN statement is allowed. The solution flag for the PROCEDURE block is set according to the user-defined value of ISOLVE.

Examples
E10.7-1: Power Law Kinetics This example demonstrates how the PROCEDURE block may be used to code power law kinetics. This essentially duplicates the Arrhenius form built into PRO/II PLUGFLOW and CSTR reactors, but adds a SCALE variable which uniformly scales up the rates of all reactions according to a user supplied factor. Acetic anhydride and water are reacted in a PLUGFLOW reactor which calls the PROCEDURE block.
TITLE PROJECT=PL REACTOR DESC DEMONSTRATES PROCEDURE BLOCK TO PREDICT DESC POWER LAW REACTION KINETICS DIMENSION METRIC SEQUENCE SIMSCI COMPONENT DATA LIBID 1,ACETANHD/2,WATER/3,HAC THERMODYNAMIC DATA METHOD SYSTEM=NRTL, SET=NRTL01 STREAM DATA PROPERTY STREAM=1, PRESSURE=1.0876, PHASE=L, & COMPOSITION(M,KGM/H)=1,100/2,100/3,2 RXDATA RXSET ID=US1 REACTION ID=1 STOICHIOMETRY 1,-1/2,-1/3,2 KINETICS PEXP(C,KG,M3,KG/CM2,HR) PROCEDURE DATA PROCEDURE(KINETIC) ID=U1, NAME=SET0

Chapter 10.7

PROCEDURE DATA 227

PDATA SCALE PARAMETER MAXNOR=16 CODE DO 500 J = 1,NOR RRATES(J) = 0.0 ACTENG = ACTIVE ( J ) * 1000.0 ERT = -ACTENG / (RGAS * RTABS) RJ = PREEXP( J ) * EXP( ERT ) DO 400 I = 1, NOC $ SKIP NON-REACTANTS IF (STOICH( I, J ) .GE. 0.0) GO TO 400 IF (ABS(ORDER( I, J )) .LT. 1.0E-20) GO TO 400 IF (XTOTAL( I ) .LE. 0.0) GO TO 500 $ USE PARTIAL PRESSURES FOR RRATES IF (ICPFA .NE. 1) GO TO 201 RJ = RJ * (XTOTAL( I )*RPRES) ** ORDER( I, J ) GO TO 400 $ USE VAPOR FUGACITIES 201 IF (ICPFA .NE. 2) GO TO 203 RJ = RJ * (XVFUG( I )) ** ORDER( I, J ) GO TO 400 $ USE CONCENTRATIONS 203 CONTINUE RJ = RJ * (XCONC( I )) ** ORDER( I, J ) 400 CONTINUE RRATES( J ) = SCALE * RJ 500 CONTINUE $ $ END OF CALCULATION RETURN UNIT OPERATIONS PLUG UID=US1 FEED 1 PRODUCT L=M1 OPERATION LENGTH=10, DIAMETER=200, TUBES=12, & THERMAL, TEMPERATURE=60 RXCALCULATION CONCENTRATION, STEPSIZE=2, & KINETICS(PROCEDURE)=U1 RXSTOIC RXSET=US1 REACTION 1 KINETIC PEXP(C,KG,M3,KG/CM2,HR)=9.6 END

Chapter 10.7

PROCEDURE DATA 228

E10.7-2: Reactive Distillation

This example demonstrates using an In-line Procedure. The reversible esterification reaction between ethanol and acetic acid

C2H4O2 + C2H5OH = H2O + C4H8O2 is simulated using a 1-tray reactive distillation column. The forward and reverse reaction rates are calculated using an in-line procedure. The forward reaction rate is given by: rf = 488.33 exp(-59.4451/RT) CC2H4O2 CC2H5OH and the reverse reaction rate by: rr = 123.0 exp(-59.4451/RT) CH2O CC4H8O2 The procedure data predefined variables are in SI units. However, the 3 pre-exponential factors are in units of kg/m .sec. This means a multiplication factor of 3600 is needed to convert to the default 3 reaction rate units of kg-mol/m .hr.
TITLE DIME SI, PRESSURE=BAR, TEMP=C PRINT MBAL COMP DATA LIBID 1, ACETIC/2, ETHANOL/ 3, WATER/ 4, EACTAT THERMO DATA METHOD SYSTEM=NRTL, TRANS=PETRO STREAM DATA PROP STRM=1 PRESSURE=1.013, PHASE=L, RATE=6.468 & COMP=1, 4963/ 2, 4808/ 3, 0.0229/ 4, 0.0001, NORM RXDATA RXSET ID=SET01, KINETICS(PROCEDURE)=PK1 REACTION ID=REAC01 STOI 1, -1/ 2, -1/ 3, 1/ 4, 1 KPHASE DEFAULT=LIQUID KINETIC PREEX(KG,M3,SEC)=483.33, ACTIVATION (J/G)=59.4451 REACTION ID=REAC02 STOI 1, 1/ 2, 1/ 3, -1/ 4, -1 KPHASE DEFAULT=LIQUID KINETIC PREEX(KG,M3,SEC)=123., ACTIVATION(J/G)=59.4451 PROCEDURE DATA PROCEDURE (RXKINE) ID=PK1 NAME=KINETIC1 PARAMETER MAXNOR=10 CODE RRATES(1)=PREEXP(1) * EXP(-ACTIVE(1)*1000/(RGAS*RTABS)) * & XLCONC(1) * XLCONC(2) * 3600. RRATES(2)=PREEXP(2) * EXP(-ACTIVE(2)*1000/(RGAS*RTABS)) * &

Chapter 10.7

PROCEDURE DATA 229

XLCONC(3) * XLCONC(4) * 3600. DRDT(1)=RRATES(1) * ACTIVE(1) / (RGAS * RTABS * RTABS) DRDT(2)=RRATES(2) * ACTIVE(2) / (RGAS * RTABS * RTABS) DRDX(1,1)=RRATES(1) / XLIQ(1) DRDX(2,1)=RRATES(1) / XLIQ(2) DRDX(3,1)=0. DRDX(4,1)=0. DRDX(1,2)=0. DRDX(2,2)=0. DRDX(3,2)=RRATES(2) / XLIQ(3) DRDX(4,2)=RRATES(2) / XLIQ(4) ISOLVE=1 RETURN $ UNIT OPS COLUMN PARAMETER CHEM=20, TRAY=1 FEED 1,1 PROD OVHD=DIST, 1.2, BTMS=BOTM HEAT 1,1 PSPEC PTOP=1.013, DPCOL=0 SPEC STRM=DIST, RATE, VALUE=1.2 VARY HEAT=1 PRINT ITER=ESTI, COMP= M RXTRAY REFE=SET01, TRAY=1,1 LVOL 1,1 RXPARM VITER=0 END

Chapter 10.7

PROCEDURE DATA 230

10.8 Reaction Data

Keyword Summary Category Heading (required)
RXDATA

Reaction Set Identification (required)

RXSET ID= setid, {NAME= text}, {KINETICS(POWERLAW, PROCEDURE, SUBROUTINE)= id}

Reaction Definition (required)

REACTION ID= reaction id, {NAME= text} STOICHIOMETRY i, coef / j, coef / ... HORX HEAT(uenth)=value, REFCOMP=i, REFTEMP(C)=25, {REFPHASE=V or L}

Reaction Kinetics Data (optional)

KINETIC PEXP(utemp, uwt, uLvol, upres, utime)=1.0 ACTIVATION(uenth)=0.0, TEXPONENT=0.0 DEFAULT=L or V or L1 or L2, {COMPONENT= i, phase/ j, phase /...} VAPOR=CONCENTRATION or PARTIALPRESSURE or FUGACITY or MOLEFRACTION or MASSFRACTION, LIQUID=CONCENTRATION or FUGACITY or ACTIVITY or MOLEFRACTION or MASSFRACTION i, value/....

KPHASE KBASIS

KORDER

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 10.8

values given are defaults

REACTION DATA 231

Reaction Equilibrium Data (optional)

EQUILIBRIUM(utemp, uwt, uvolu, upres) A=value, B=value, C=value, D=value, E=value, F=value, G=value, H=value EPHASE EBASIS DEFAULT=L or V or L1 or L2, {COMPONENT= i, phase / j, phase /...} (phase=V, L, L1, or L2) VAPOR=CONCENTRATION or PARTIALPRESSURE or FUGACITY or MOLEFRACTION or MASSFRACTION, LIQUID=CONCENTRATION or FUGACITY or ACTIVITY or MOLEFRACTION or MASSFRACTION i, value / j, value /...

EEXPONENT

General Information
The Reaction Data Category allows the definition of sets of chemical reactions available for use by reacting units, i.e.: Conversion Reactors Equilibrium Reactors Gibbs Reactors Plug Flow Reactors (PFRs) Continuous Stirred Tank Reactors (CSTRs) Batch Reactors Reactive Distillation Columns. The Reaction Data category is optional, but if defined (1) must appear between the Stream Data and Procedure Data categories and (2) must include at least one set of reaction definitions.

Reaction Sets
Reactor units access reaction sets rather than individual reactions. A set of reactions may be used by any number of unit operations in the simulation. Each reaction set must include the definition of at least one reaction, although any number of reactions may be included in each set. If only a single reaction is defined, it still must be defined within a reaction set. Each reaction set must be identified by an identifier that is unique among all the reaction set identifiers in the problem.

Individual Reactions
Each reaction within a single reaction set must have an identifier that is unique among all the reaction identifiers within that specific reaction set. A single reaction identifier may appear in any number of reaction sets, as long as it never appears more than once within a single reaction set.

Chapter 10.8

REACTION DATA 232

Input Description
RXDATA (required)
This statement is required to indicate the beginning of the Reaction Data Category of input. The Reaction Data Category includes all input statements that appear after the RXDATA statement and before the PROCEDURE DATA statement. The Reaction Data Category is organized by reaction sets, each of which has a unique ID and includes one or more individual reactions. All defined reactions must be part of a reaction set, because unit operations reference reaction sets rather than individual reactions.

Defining a Reaction Set

RXSET ID= setid, {NAME= text}, {KINETICS(POWERLAW, PROCEDURE, f SUBROUTINE)= id}

The RXSET statement must appear as the first statement after the RXDATA statement, and supplies a unique identifier for the reaction set. All statements that follow are part of that set, until another RXSET or the PROCEDURE DATA statement is encountered. There is no limit to the number of reaction sets that may appear within the Reaction Data category of input.

ID

This entry is required to supply an identifier for the reaction set. This identifier is used by individual unit operations to access the data for all reactions defined in the set. setid The actual set identifier that consists of up to 12 alphanumeric characters.

NAME

An optional descriptive name containing up to 40 alphanumeric characters, including blanks. The name is used only as an identification aid in the results printout, and therefore does not need to be unique. This instructs the program to calculate rates of reaction using either a user-supplied algorithm or the default power law kinetics model shown in Table 10.8-1. The PRO/II PDTS/UAS Users Guide contains instructions for creating and installing User-added Subroutines. Also see Section 10.7 for a description of In-Line Procedures. POWERLAW This specifies the default power law kinetics described in Table 10.8-1. The id entry is invalid with this option. PROCEDURE This option specifies an In-Line Procedure to perform reaction rate calculations. The id entry supplies the identifier of the procedure defined in the Procedure

KINETICS

Chapter 10.8

REACTION DATA 233

Data. The id contains up to eight characters. SUBROUTINE This entry selects a User-Added Subroutine written in FORTRAN to perform reaction rate calculations. The id entry described below supplies the subroutine names. U1, U2, U3, U4, and U5 correspond to User-added subroutines USKIN1, USKIN2, USKIN3, USKIN4, and USKIN5, respectively.

Defining an Individual Reaction

The definition of an individual reaction must begin with a REACTION statement and must include a STOIC statement and an optional HORX statement. Note that the reactive distillation models in PRO/II ignore user-supplied heat of reaction data, since they always compute heat of reaction from heats of formation.

Identifying a Reaction (required)

REACTION ID= reaction id, {NAME=text} The REACTION statement must appear as the first statement in the definition of each reaction. All statements that follow input data for the reaction until another REACTION statement, an RXSET statement, or the PROCEDURE DATA statement is encountered.

ID

Required to supply an identifier (of up to 12 alphanumeric characters) for the reaction. The identifier must be unique among all the reactions within the current reaction set. An optional descriptive name containing up to 40 alphanumeric characters, including blanks. The name is used only as an identification aid in the results printout, and therefore does not need to be unique.

NAME

Chapter 10.8

REACTION DATA 234

Table 10.8-1: Default Power Law Kinetics Model Total rate of reaction for one component in one reaction:

ri = S i * r0 = S i * k * e E /( R*T ) * T TEXP * (C k ) Ak
k =1

NRC

Total rate of reaction for one component in multiple, simultaneous reactions:

ri =
ri Si k E

NRX j =1

S ij * k j * e

E j /( R *T ) *

T TEXP * (C kj )
k =1

NRCj

Ak j

total rate of reaction of component i, wt-mole/volume-time. stoichiometric coefficient for component i. pre-exponential (frequency) factor of the reaction. activation energy for the reaction, in thousands of energy units/wt-mole. Please refer to the Specific Enthalpy class of dimensions in Table 4.2 for a complete list of available dimensions. R the universal gas constant. T the reaction temperature, in absolute units. the concentration of reactant k, wt-mole/volume, or the partial pressure Ck of reactant k in pressure units. exponential (power law) factor for reactant k. Ak NRC number of reacting components. multiplicative product of all reactant concentration terms. j denotes reaction j. NRX number of reactions. TEXP temperature exponent given using the TEXPONENT keyword on the KINETIC statement.

Defining Reaction Stoichiometry (required)

STOICHIOMETRY i, coef / j, coef / ... The STOICHIOMETRY statement declares the components that are reactants and products of the reaction by supplying the stoichiometric ratios in which they react. Only components included on the STOICHIOMETRY statement are involved in the reaction. Each entry includes a component number followed by a stoichiometric coefficient. Adjacent entries are separated by a slash (/). i, j Component numbers, as assigned in the Component Data category of input. Each component involved in the reaction must be declared only once, as either a reactant or a product. The stoichiometric coefficient assigned to the component. By convention, each reactant has a negative stoichiometric coefficient, while each product component has a positive coefficient. Currently, all stoichiometric factors for components having a defined molecular weight must be provided on a mole basis.

coef

Chapter 10.8

REACTION DATA 235

Defining Heat of Reaction Data (optional)

HORX HEAT(uenth)=value, REFCOMP=i, REFTEMP(C)=25, {REFPHASE=V or L}

The HORX statement allows input of HEAT entry, which is the heat of reaction per mole of reference component REFCOMP, measured at REFTEMP and REFPHASE conditions. HEAT This entry allows input of the heat of reaction in thousands of energy units per mole of reference component reacted. A negative value indicates heat release or exothermic reaction. If not input, default heat of reaction is calculated from heat of formation values of the reactants and products. This entry declares the base or reference component for specification of the heat of reaction. This component should be a reactant in the reaction, and is required input if HEAT is specified. The REFTEMP entry is used to specify the reference temperature for heat of reaction calculation. The default is 77 F (English) or 25 C (metric or SI). This optional entry specifies the reference phase for heat of reaction calculation, where L=liquid and V=vapor. The default is vapor.

REFCOMP

REFTEMP

REFPHASE

Reactive distillation models do not use user-supplied heat of reaction data, since they compute it from heats of formation. Reaction Kinetics Data (optional) The kinetic parameters and options involved in the rate calculations for the reaction are specified in this section of the reaction data input. The input entries include kinetic parameters, reaction phase, and activity basis to be used in the rate equation. KINETIC PEXP(utemp, uweight, uvolume, upress, utime)=1.0, ACTIVATION(uenth)=0.0, TEXPONENT=0.0

Kinetic parameters for use in the rate equation are specified on the KINETIC statement. For power law equation, the rate equation is the r term in Table 10.8-1. PEXP (utemp, uweight, uvolume, upress, utime) This entry specifies the pre-exponential factor for the rate expression of the power law kinetics model. The default is 1.0. These units are used to specify the dimensional units of the reaction rate expression. Allowed units are temperature, weight, volume, pressure and time units. Please refer to those unit classes in Table 4.2 for a complete list of available dimensions. For the missing unit, the unit defaulted or supplied on the DIMENSION statement of the General Data category is used.

Chapter 10.8

REACTION DATA 236

ACTIVATION

The activation energy for the reaction, in thousands of energy units per mole. The default value is zero. The optional qualifier (uenth) allows specification of the specific enthalpy unit used for the activation energy. The available qualifiers are listed in the Specific Enthalpy class of dimensional units shown in Table 4.2. If missing, the specific enthalpy defaulted or supplied on the DIMENSION statement of the General Data category is used. Activation energy is used without conversion to thousand energy units per mole for calculations in Procedures (see Table 10.7-1C).

TEXPONENT

The temperature exponential factor in the rate equation. If omitted, this term defaults to zero.

KPHASE

DEFAULT=L or V or L1 or L2, {COMPONENT= i, phase / j, phase /...}

The KPHASE statement is used to input the reaction phase. DEFAULT This entry declares the reaction phase for which kinetic parameters have been input on the KINETIC statement, where L=Liquid and V=Vapor. The default is liquid. This entry specifies the reaction phase of each reacting component defined in the reaction rate expression. For reactants not specified here, they are defaulted to the reaction phase determined by the DEFAULT statement.

COMPONENT

KBASIS

VAPOR=CONCENTRATION or PARTIALPRESSURE or FUGACITY or MOLEFRACTION or MASSFRACTION, LIQUID=CONCENTRATION or FUGACITY or ACTIVITY or MOLEFRACTION or MASSFRACTION

The activity or the form used to express the quantity of each component in the rate equation is specified using the KBASIS statement.

VAPOR

This entry declares the activity basis for vapor phase reaction. Options are: CONCENTRATION PARTIALPRES FUGACITY MOLEFRACTION MASSFRACTION molar concentration partial pressure vapor fugacity mole fraction mass fraction

Chapter 10.8

REACTION DATA 237

CONCENTRATION is the default kinetic basis for vapor phase. LIQUID Activity basis for liquid phase reaction is declared using this keyword. Options are: CONCENTRATION ACTIVITY FUGACITY MOLEFRACTION MASSFRACTION molar concentration liquid activity liquid fugacity mole fraction mass fraction

CONCENTRATION is the default kinetic basis for liquid phase. KORDER i, value/....

The kinetic reaction orders of reactants used in the rate equation are specified using the KORDER statement i value i is the component number This entry is the reaction order used for the reactant component activity when using the default power law rate expression. If omitted for a reactant, the power law uses the absolute value of the molar stoichiometric coefficient supplied by the coef entry on the STOIC statement of the reaction definition. Default values for product components are always zero.

Reaction Equilibrium Data (optional)

The equilibrium coefficients and reaction phase involved in reaction equilibrium calculations are specified in the equilibrium section of the reaction data. EQUILIBRIUM(utemp, uweight, uvolume, upress) A=value, B=value, C=value, D=value, E=value, F=value, G=value, H=value In equilibrium calculations, the equilibrium constant Keq is computed as a function of temperature using coefficients (A, B, ....H) supplied through input. Equilibrium compositions are then calculated from the resulted equilibrium constant equation.

(utemp, uweight, uvolume, upres)

These units are used to specify the dimensional units of the equilibrium constant expression. Allowed units are temperature, weight, volume and pressure units. Please refer to those unit classes in Table 4.2 for a complete list of available dimensions. For the missing unit, the unit defaulted or supplied on the DIMENSION statement of the General Data category is used. These entries supply values for the coefficients in the temperature-dependent equilibrium constant equation:

A,B,C,D, E,F,G,H

Chapter 10.8

REACTION DATA 238

ln( K ) = A +

B T

C ln(T ) + DT + ET

3 4 5 + FT + GT + HT

At least one of entries A through H is required. EPHASE DEFAULT=L or V or L1 or L2, {COMPONENT= i, phase / j, phase /...}

The EPHASE statement is used to specify reaction phase for the equilibrium reaction. DEFAULT This entry declares the reaction phase for which equilibrium coefficients have been input on the EQUILIBRIUM statement, where L=Liquid and V=Vapor. Default is L. This entry specifies the reaction phase of each reacting component defined in the reaction rate expression. For both reactants and products not specified here, they are defaulted to the reaction phase determined by the DEFAULT statement. i, value / j, value /...

COMPONENT

EEXPONENT

The equilibrium constant Keq applies to the general equation:

a [ A] + b [ B ] + ...
Keq =
p q CP CQ ... a b C ACB ...

Keq

p[ P] + q[Q] + ...

where: = activity concentration of component i Ci a, b, p, q, ... = equilibrium exponents which usually equal to the absolute values of stoichiometric coefficients

Specifying Reaction Data in Reactors

All equilibrium or kinetic data for reactor units specified in the Reaction Data Category of input can be accessed by all reactor units including the distillation models that support reactive distillation. PRO/II makes it possible to specify all these data for each reaction in one place - the Reaction Data category, then reference the desired reaction set in the reactor unit. The user is also allowed to directly specify equilibrium or kinetic data in the reactor unit. The following set of rules dictates how the reaction data is accepted for reaction calculations.

Chapter 10.8

REACTION DATA 239

1. Equilibrium and kinetic data in the reaction data section and reactors
a. For a selected reaction set, if the equilibrium or kinetic data have been specified or defaulted in the reaction data section, the data from the reaction data section will be used as the defaults in the reactor units which select the reaction set. For a selected reaction set, if no equilibrium or kinetic data sets were specified in the reaction data section, and if the data are not input in the reactor, then default equilibrium or kinetic data are determined by the reactor as in previous versions of PRO/II. If any of the equilibrium or kinetic parameters or options are input in a reactor, the specified value will be used to overwrite the previous value, which may have been input or defaulted in the reaction data category.

b.

c.

2. Consistency of reaction phase and reaction activity basis Depending on the reaction operation phase specified for the reactor unit, the reactor unit may accept either a single or multiple reaction phases and activity bases for the reaction calculations. When the reaction phase for all reactions in the selected reaction set is consistent, the reaction phase will be used as the default of operation phase for the reactor. Similarly, if the activity basis for all reactions in the selected reaction set is consistent, the activity basis will be used as the default of reaction activity basis for the reactor. However, if there is no consistency in the reaction set with respect to the phase and activity basis, then the default reactor operation phase and/or reaction activity basis will be determined by the reactor unit in the same way as it was done in the previous PROII versions. 3. Reference temperature and reference phase for heat of reaction In a manner similar to the reaction phase and reaction activity basis, only single reference temperature and single reference phase can be accepted by each reactor unit (except Gibbs reactor where reference temperature and phase are internally fixed). If the reference temperature for all reactions in the selected reaction set is consistent, it will be used as the reference temperature for the reactor unit. If the reference phase for all reactions in the selected reaction set is consistent, it will be used as the reference phase for the reactor unit. Whenever inconsistency occurs, the reference temperature and/or the reference phase will be defaulted by the PROII defaults, i.e., 25 C for reference temperature and vapor phase for reference phase.

Chapter 10.8

REACTION DATA 240

Example
The following is a sample input for the Reaction Data Category of input. This category appears in the keyword input file after the last statement of the Stream Data Category and before the Procedures Data Category. ... RXDATA RXSET ID=RS1 $ Reaction Definition REACTION ID=1 STOICHIOMETRY 1,-1/2,-1/3,1/5,1 HORX HEAT=-48, REFCOMP=1, REFPHASE=V, REFTEMP(F)=122 $ Reaction Kinetics Data KINETIC PEXP=2.1E11, ACTIVATION=0.0 KPHASE DEFAULT=V KORDER 1,1/2,1 $ Reaction Equilibrium Data EQUILIBRIUM(R) A=-32.0472, B=45085 EPHASE DEFAULT=V

Chapter 10.8

REACTION DATA 241

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Chapter 10.8

REACTION DATA 242

11 General Unit Operations

Introduction
This section describes the input requirements and basic capabilities of a variety of unit operation blocks that model a wide variety of plant equipment. Because they perform such different operations, each is described in a separate chapter. All the information supplied in Section 10, Unit Operations applies to these units. The following table is a quick reference to information for each unit described in this section. Table 11-1: General Unit Operations Keyword Identifier FLASH Brief Description Flash drum model calculates the thermodynamic state of any stream for a variety of specifications. Computes the pressure-volume energy required to increase the pressure of a stream. Applies a pressure drop to a stream using an adiabatic flash. Combines two or more streams into a single product. Splits a single feed or a mixture of feeds into two or more products of identical composition and phase. Chapter

11.1 - Flash

PUMP

11.2 PUMP

VALVE MIXER SPLITTER

11.3 - VALVE 11.4 - MIXER 11.5 SPLITTER 11.6 COMPRESSOR 11.7 EXPANDER

COMPRESSOR Simulates a single stage isentropic compression. EXPANDER Simulates a single stage isentropic expansion.

Chapter 11

GENERAL UNIT OPERATIONS 243

Table 11-1: General Unit Operations Keyword Identifier PIPE BLEND Brief Description Computes single or mixed phase pressure drops in piping between unit operations. Blends two or more streams into one product with different component and refinery inspection properties. Resets the enthalpy datum of streams to match that of a specified unit operation. Prints a report of the component and refinery inspection properties for all thermodynamic methods in the simulation. Provides access to third-party unit operations that are compliant with Cape Open unit operation standards 0.93 and 1.0. F ractionates components us ing a s emi-permeable membrane. S imulates electric power generation in a P olymer E lectrolyte F uel C ell. Chapter 11.8 - PIPE

11.9 - BLEND

RESET CREPORT

11.10 - RESET 11.11 COMPONENT PROPERTY REPORTER 11.12 CAPE OPEN UNIT 11.13 MEMBRANE SEPARATOR 11.14 POLYMER ELECTROLYTE FUEL CELL

CAPEOPEN

MEMBRANE

FUELCELL

Chapter 11

GENERAL UNIT OPERATIONS 244

11.1 Flash Drum

Keyword Summary Unit Identification (required)
FLASH UID=uid, {NAME=text, KPRINT}

Feeds and Products (required)

FEED sid, {sid,...}, V=sid, or L=sid, {W=sid, S=sid} or V=sid, L=sid, {W=sid, S=sid} or M=sid, {W=sid, S=sid} PRODUCT

Product Phase Assignment (optional)

OPERATION PHASE= V or L or L1 or L2 (or W)

Performance Specifications (required)

One of the following flash types must be defined: Isothermal (temperature and pressure both fixed). ISOTHERMAL TEMP (utemp)=value, PRESSURE (upres)=value or DP (upres)=0.0

Adiabatic or Phase Separator (constant duty). ADIABATIC or PRESSURE (upres)=value, {TEST (utemp)=value}, or DP (upres)= 0.0, {TEST (utemp)=value}, DUTY (uduty)=0.0 TEMP (utemp)=value, {PEST (upres)=value},

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 11.1

values given are defaults

FLASH 245

Dew Point (saturated vapor). DEW or PRESSURE (upres)=value, {TEST (utemp)=value} or DP (upres)= 0.0, {TEST (utemp)=value} TEMP (utemp)=value, {PEST (upres)=value}

Hydrocarbon Dew Point for water-hydrocarbon systems. DEWHC or PRESSURE (upres)=value, {TEST (utemp)=value} or DP (upres)= 0.0, {TEST (utemp)=value} Water Dew Point for water-hydrocarbon systems. DEWWATER or PRESSURE (upres)=value, {TEST (utemp)=value} or DP (upres)= 0.0, {TEST (utemp)=value} Bubble point (saturated liquid). BUBBLE or PRESSURE (upres)=value, {TEST (utemp)=value} or DP (upres)= 0.0, {TEST (utemp)=value} Isentropic (constant entropy). ISENTROPIC TEMP (utemp)=value, {PEST (utemp)=value} or PRESSURE (upres)=value, {TEST (utemp)=value} or DP (upres)= 0.0, {TEST (utemp)=value} Upper Dew Point UPPERDEWPOINT TEMP (utemp) =value, {PEST (upres)=value} At a fixed temperature above the critical there may be two valid dew point pressure solutions. The UPPERDEWPOINT specification guarantees the dew point solution at the higher pressure. TEMP (utemp)=value, {PEST (upres)=value} TEMP (utemp)=value, {PEST (upres)=value} TEMP (utemp)=value, {PEST (upres)=value}

{ } entries are optional ( ) keyword qualifiers underlined keywords are default.

values given are defaults

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Specified Conditions at fixed Temperature or Pressure. TPSPEC or PRESSURE (upres)=value, {TEST (utemp)=value} or DP (upres)= 0.0, {TEST (utemp)=value} and SPEC STREAM=sid, <property 1>, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value} TEMP (utemp)=value, {PEST (upres)=value}

Refer to Section 10.4 for a discussion of generalized specifications.

Entrainment (optional)
ENTRAINMENT FROM=phase, TO=phase, FRACTION=value or PERCENT=value or RATE(M or WT or LV or GV, urate)=value Valid entries for phase are V or L or S or W. Values for FRACTION and PERCENT are mole-based only.

Alternative Definition of Flash Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <prop>, {<op, <ref>} <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Valid <param> entries are: TEMP, PRESSURE, DP, DUTY or ERATE

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The FLASH unit operation calculates the thermodynamic state of any stream when two variables (e.g., temperature and pressure) are given. The phase equilibrium is determined, and phases may be separated into distinct product streams. The duty required to achieve the state is reported.

Input Description
Entries on FLASH, FEED and PRODUCT statements are general to all unit operations and are described in detail in Section 10.2. Table 11.1-1 lists the allowed products for each flash type:

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Table 11.1-1 Allowed Products FLASH TYPE ISOTHERMAL ADIABATIC DEW DEWHC DEWWATER BUBBLE ISENTROPIC UPPERDEWPOINT TPSPEC PRODUCTS V V V V V 1 V V V V L L 1 L L L L 1 L L M M W W W W W W S S S S S S

M M

1 A pseudo equilibrium stream with a molar flow rate of zero will be created.

Note that a vapor phase (for bubble point flashes) and a liquid phase (for dew point flashes) pseudo stream will be created if a label is given for that particular stream. The rate of this equilibrium pseudo stream may be set to any value by using a DEFINE statement (see Table 10.3-3A).

Product Phase Assignment (optional)

OPERATION PHASE= V or L or L1 or L2 (or W) When a flash is performed in the super-critical region, the fluid actually is in a so-called dense phase that is neither liquid nor vapor. The PRO/II flash drum uses heuristic rules to declare the product phase as liquid or vapor. Problems may arise when attempting to match results from (the default phase selected by) the flash to actual data measured in an operating plant. In such situations, it may be desirable to specify a desired product phase. The Phase Assignment feature allows users to specify a product different than the phase assigned by Pro/II. Available choices include:

V or VAPOR Product returns as all vapor. L or Liquid Product returns as bulk stream liquid. L1 Product returns as the first (hydrocarbon, light) liquid sub-phase L2 or Water Product returns as the second (aqueous, heavy)
liquid sub-phase.

Omitting the PHASE entry on the OPERATION statement allows PRO/II

to determine the product phase. This is the default setting.

Note: The phase designation option is intended primarily for use with flashes in the
super-critical region. Other usage is strongly discouraged.

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Entrainment (optional)
ENTRAINMENT FROM=phase, TO=phase, FRACTION=value or PERCENT=value or RATE(M or WT or LV or GV, urate)=value Valid entries for phase are V, L, S or W. This statement is optional and is used to indicate the extent (in fraction or percentage or rate) to which any phase (V, L, S, or W) entrains in any other phase. Multiple ENTRAINMENT statements may be used in one flash unit operation. FRACTION and PERCENT values are mole-based only.

FROM TO

This keyword is used to indicate the phase, which will entrain in a second phase. Valid phase types are V, L, S, or W. This keyword is used to indicate the phase into which entrainment occurs. Valid phase types are V, L, S, or W. No phase is allowed to entrain in itself. This keyword is used to specify the mole fraction of the FROM phase that will entrain in the TO phase. This keyword is used to specify the mole percent of the FROM phase that will entrain in the TO phase. This keyword is used to specify the flow rate of the FROM phase that will entrain in the TO phase. Specification of the flow rate is allowed on a molar (M-default), weight (WT), liquid volume (LV), or gas volume (GV) basis. If non-molecular solids are present, the basis is restricted to weight only.

FRACTION PERCENT RATE

Entrainment calculations are performed after the flash calculations. If multiple entrainment statements are used, all the entrainment calculations are done after the original flash calculations are concluded. Product streams after entrainment may therefore be different than the flash specifications. If the sum of the FRACTIONS and PERCENTS / 100 for a given stream exceed 1.0, an input error message is generated. If, at calculation time, it is found that a stream is entrained to a fraction greater than 1.0, a warning message is generated and the RATE is reduced to accommodate the available feed.

VLLE Calculations
Rigorous handling of two liquid phases is possible by specifying a VLLE thermodynamics methods set. VLLE changes the significance of L and W product declarations. L is the first liquid phase containing the bulk of the first principal component declared on the VLLE entry, and W designates the second liquid phase. If principal components are not designated on the VLLE statement of THERMODYNAMICS DATA, the aqueous phase (if present) is the W product. DEWWATER and DEWHC are not meaningful when using

Chapter 11.1

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VLLE. A description of VLLE is presented in chapter 1 of the Thermodynamic Data Keyword Manual.

Performance Specifications (required)

<flash type> TEMP(utemp)=value or TEST (utemp) = value PRESSURE (upres)=value or DP (upres) = 0.0 or PEST(upres) = value, DUTY (uduty)=value SPEC STREAM=sid, <property 1>, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Table 11.1-2 lists the input requirements for each flash type. Keywords TEMP and PRESSURE specify the temperature and pressure of the flash. TEST and PEST are estimates of temperature and pressure, respectively. DP is the pressure drop below the lowest feed pressure. Negative values of DP result in a pressure increase. Table 11.1-2 Required Input Data REQUIRED <flash type> ISOTHERMAL ADIABATIC DEW DEWHC DEWWATER BUBBLE ISENTROPIC UPPERDEWPOINT TPSPEC TEMP X X or X or X or X or X or X or X X or X X DP or SPEC PRESSURE X X X X X X X X or X or X or X or X or X or X X or X X X X X X X X OPTIONAL PEST TEST DUTY

If PRESSURE and DP are omitted, the default is DP=0. For ADIABATIC flashes only, DUTY is given in millions of energy units/time and defaults to DUTY=0.0. SPEC is a stream or unit specification required by a TPSPEC flash. Refer to Section 10.4 for a discussion on generalized specifications. Available <property 1> entries are given in Table 11.1-3.

Chapter 11.1

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Table 11.1-3 Available <property 1> Entries for SPEC Statement TEMP(utemp) PRESSURE(upres) RATE(basis, urate) RATE, COMP=i,j FRAC, COMP=i,j PERC, COMP=i,j PPM, COMP=i,j GRAINS, COMP=i,j MOISTURE (basis) LFRAC VFRAC WFRAC MW API SPGR DENSITY(udens) MOLVOL (uspvol) HOTVOL (ugvrate) ENTHALPY(uduty) TBP(utemp, vol%) TBP10(utemp, vol%) TBP, ATPCT=pct D86 (utemp, vol%) D1160(utemp, vol%) RVP(type 1) TVP(upres) VISCOSITY(uvisc) CONDUCTIVITY(utcon) SURFACE(usurf) SPROPERTY(uprop)

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <prop>, {<op, <ref>} Flash parameters TEMP, PRESSURE, DP, DUTY, and ERATE (for pseudo streams) may be defined relative to any available stream <reference> property (Tables 10.3-2 A-B) or unit operation <reference> property (Tables 10.3-3 A-B). Examples are given at the end of this section. Refer to Section 10.5 for a discussion of the DEFINE construct. Each isothermal FLASH supports a maximum of two DEFINE statements. All other flash types allow only one. The flash parameter on a DEFINE statement must be valid for the type of flash being performed (e.g., DUTY may be DEFINEd for an ADIABATIC flash, but not for an ISOTHERMAL flash).

Thermodynamic Set Selection (optional)

METHOD SET=setid When more than one thermodynamic method set appears in the problem, the METHOD statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

Examples
E11.1-1: Simulate a simple phase separator with feed streams 5 and 6 mixed together. Flash adiabatically at the pressure of the feed with the lower pressure and create vapor product 5V and liquid product 5L. FLASH UID=F-1 FEED 5, 6

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PROD V=5V, L=5L ADIA E11.1-2: Drop the pressure of stream 1 by 5 pressure units, and flash it at 30 F. FLASH UID=F-2 FEED 1 PROD V=2, L=3 ISOT TEMP (F)=30, DP=5

E11.1-3: Perform a BUBBLE flash of stream 5 at 100 psia. The bubble point liquid product is stream 6. Use thermodynamics methods set SET01 to compute K-values, enthalpy, entropy, etc. FLASH UID=F-03 FEED 5 PROD L=6 BUBB PRESSURE (PSIA)=100 METHOD SET=SET01

E11.1-4: Combine and flash streams 2, 3, and 18 with a pressure drop of 10, at a temperature, which yields a liquid product flow rate of 1432 moles per time unit in stream L15. Remove the remaining feed as vapor product stream V14. Also print out a component K-value tabulation of the results. FLASH UID=F004, NAME=COOLER, KPRINT FEED 2, 3, 18 PROD V=V14, L=L15 TPSPEC DP=10 SPEC STREAM=L15, RATE, VALUE=1432 E11.1-5: Perform a specified-duty flash. Use the duty from the second heater/cooler attached to distillation tower T101. FLASH UID=F5 FEED 1 PROD M=F101 ADIABATIC DP=0.0 DEFINE DUTY AS COLUMN=T101, DUTY(2) E11.1-6: Perform an isothermal flash at a temperature 10 degrees higher than that of flash unit F1. Set the pressure drop to the pressure of stream P1 minus the pressure of flash F1. FLASH UID=F6 FEED 1 PROD V=2, L=3, W=4 ISOTHERMAL

Chapter 11.1

FLASH 252

DEFINE DP AS STREAM=P1, PRESSURE, MINUS, FLASH=F1, PRESSURE DEFINE TEMP AS FLASH=F1, TEMP, PLUS, 10.0 E11.1-7: Following an isothermal flash at 100 F and 1 atmosphere, 1.5% of liquid product is entrained in the vapor product. FLASH UID=F7 FEED 1 PROD V=2, L=3 ISOT TEMP(F)=100, PRESSURE(ATM)=1 ENTRAIN FROM=L, TO=V, PERCENT=1.5 E11.1-8: A bubble point flash is performed at 100 psia. Stream 3 is the bubble point liquid and stream 2 is the pseudo stream with the vapor equilibrium composition. The flow rate for the pseudo stream is set to a calculator result of 5 moles/hr. FLASH UID=F8 FEED 1 PROD V=2, L=3 BUBBLE PRESSURE=100 DEFINE ERATE AS CALCULATOR=CAL1, R(1) CALCULATOR UID=CAL1 PROCEDURE R(1)=5 RETURN E11.1-9: An example of a keyword input file for a phase envelope curve for stream (S60) 0 with a retrograde condensation region from 0 to 45 C. FLASH UID=T_30C FEED S60 PROD V=T30C_V UPPERDEWPOINT TEMPERATURE=30, PESTIMATE=100

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FLASH 254

11. 2 Pump
Keyword Summary Unit Identification (required)
PUMP UID=uid, {NAME=text}

Feeds and Products (required)

FEED sid, {sid, . . .} L=sid PRODUCT

Performance Specifications (required)

OPERATION DP(upres)=0.0 or PRESSURE(upres)=value or PRATIO=value, EFF(PCT)=100 .0

Alternate Definition of Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>} <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Valid <param> entries are DP, PRESSURE, PRATIO, or EFF.

Thermodynamic Set Selection (optional)

METHODS SET=setid

General Information
The pump computes the pressure-volume energy required to increase the pressure of a stream. This energy is added to the feed enthalpy to compute the outlet temperature.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 11.2

values given are defaults

PUMP 255

Input Description Feeds and Products (required)

The entries on the FEED statement are general to all unit operations. Refer to Section 10.2 for their usage description. The PRODUCT statement requires entry of a single liquid product stream. No other entries are allowed. VLLE calculations do not apply to this unit.

Performance Specifications (required)

OPERATION DP(upres)=0.0 or PRESSURE(upres)=value or PRATIO=value, EFF(PCT)=100.0

The OPERATION statement is required to specify outlet pressure conditions. It also allows an optional efficiency entry.

DP or PRESSURE or PRATIO

This entry specifies the pressure rise above the combined feed pressure. Negative values are invalid. This entry defines the outlet pressure. It should be greater than the pressure of the combined feed. This entry specifies the ratio of outlet pressure to inlet pressure. PRATIO requires a value of 1.0 or greater to ensure a pressure increase. This entry specifies the pump efficiency in percent. It is allowed optionally. If no solids are present in the feeds to the pump, the default is 100%. When solid components are present in any of the pump feeds, the default efficiency is 65%.

EFF

Alternate Definition of Parameters (optional)

DEFINE or DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} <param> AS STREAM=sid, <prop>, {<op>, <ref>}

EFF and one of parameters DP, PRESSURE, or PRATIO may be defined relative to any available stream <reference> property (Tables 10.3-2 A-B) or unit operation <reference> property (Table 10.3-3 A-H). Refer to Section 10.5 for a discussion of the DEFINE construct. Examples appear at the end of this section.

Chapter 11.2

PUMP 256

Thermodynamic Set Selection (optional)

METHODS SET=setid When several thermodynamic method sets are available, the METHOD statement allows selection of the set applicable to this unit operation. Refer to Sections 8 and 10.2. Note that VLLE methods are not available in the pump module.

Examples
E11.2-1: Use a pump operating at 68 percent efficiency to raise the pressure of stream F101 by 50 psi. Remove the liquid product in stream L1. PUMP UID=PUM1,NAME=FEED PUMP FEED F101 PRODUCT L=L1 OPERATION DP(PSI)=50, EFF=68

E11.2-2: Increase the pressure of stream F2 to five input pressure units above the pressure of stream L3. Assume pump efficiency of 100 percent. PUMP UID=PUM2 FEED F2 PRODUCT L=L2 DEFINE PRESSURE AS STREAM=L3, PRESSURE, PLUS, 5.0

E11.2-3: Modify the pump of example 2 to have an efficiency taken from RESULT 3 of CALCULATOR CAL4. PUMP UID=PUM3 FEED F2 PRODUCT L=L2 DEFINE EFF AS CALCULATOR=CAL4, RESULT(3) DEFINE PRESSURE AS STREAM=L3, PRESSURE, PLUS, 5.0

Chapter 11.2

PUMP 257

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Chapter 11.2

PUMP 258

11.3 Valve
Keyword Summary Unit Identification (required)
VALVE UID=uid, {NAME=text}

Feeds and Products (required)

FEED sid { sid, . . .} V=sid or L=sid, {W=sid, S=sid} or V=sid, L=sid, {W=sid, S=sid} or M=sid, {W=sid, S=sid} PRODUCT

Performance Specifications (required)

OPERATION

DP(upres) or PRESSURE(upres)=value

Alternate Definition of Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>} <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Valid <param> entries are DP and PRESSURE.

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
This unit simulates the pressure drop across a valve. An adiabatic flash determines the outlet temperature at the specified pressure.

Input Description
The entries on the VALVE, FEED, and PRODUCT statements are general to all unit operations. Refer to Section 10.2 for their usage details.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 11.3

values given are defaults

VALVE 259

Performance Specifications (required)

OPERATION DP(upres) or PRESSURE(upres)=value The OPERATIONS statement allows specifying outlet pressure condition or pressure drop. One entry either DP or PRESSURE is required. DP or PRESSURE DP specifies the pressure drop below the lowest feed stream pressure. Negative values indicate pressure increase. PRESSURE specifies the outlet pressure.

Alternate Definition of Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>} Parameters DP and PRES may be defined relative to any available stream <reference> property (Tables 10.3-2 A-B) or unit operation <reference> property (Tables 10.3-3 A-H). Refer to Section 10.5 for a discussion of the DEFINE construct. The VALVE allows only one DEFINE statement. <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Thermodynamic Set Selection (optional)

METHOD SET=setid When several thermodynamic method sets are available, the METHOD statement allows selection of the set applicable to this unit operation. The VALVE unit operation supports VLLE calculations when a VLLE methods set is selected. Refer to Section 10.2.

Examples
E11.3-1: Use a valve to reduce the pressure of stream 2 by 50 psi. Designate the vapor
product as stream V1 and the liquid product as stream L3. VALVE UID=VAL1, NAME=CONTROL VLVE FEED 2 PRODUCT L=L3, V=V1 OPERATION DP(PSI)=50

E11.3-2: Reduce the pressure of stream F2 to five input pressure units above the
pressure of stream L3. VALVE UID=VAL2 FEED F2 PRODUCT M=M2 DEFINE PRESSURE AS STREAM=L3, PRESSURE, PLUS, 5.0

Chapter 11.3

VALVE 260

11.4 Mixer
Keyword Summary Unit Identification (required)
MIXER UID=uid, {NAME=text}

Feeds and Products (required)

Both the FEED and PRODUCT statements are required. FEED sid, {sid, . . .} V=sid or L=sid or M=sid or S=sid

PRODUCT

Performance Specifications (optional)

OPERATION DP(upres)=0.0 or PRESSURE(upres)=value

Alternate Definition of Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>} <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Valid <param> entries are DP and PRESSURE.

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The mixer combines two or more streams into a single product. The outlet pressure may be specified, and an adiabatic flash computes the outlet temperature. To split products into separate phases (vapor, liquid, and water), substitute a phase separator FLASH for the MIXER.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 11.4

values given are defaults

MIXER 261

Input Description
The entries on the MIXER and FEED statements are general to all unit operations. Refer to Section 10.2 for their usage details.

Product Streams (required)

PRODUCT V=sid or L=sid or M=sid or S=sid

The PRODUCT statement requires entry of a single product stream. The mixer determines the correct phase of the product and overrides the declared phase when necessary. No other entries are allowed.

Performance Specifications (optional)

OPERATION DP(upres)=0.0 or PRESSURE(upres)=value

The OPERATION statement is optional and allows specification of the outlet pressure. The default DP is 0.0, which is the same as specifying the pressure of the combined feed.
DP or PRESSURE The pressure drop measured from the feed with the lowest pressure. Negative values indicate pressure increase. The specified outlet pressure.

Alternate Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>}

Either DP or PRESSURE may be defined relative to any available stream <reference> property (Tables 10.3-2 A-B) or unit operation <reference> property (Tables 10.3-3 A-H). Refer to Section 10.5 for a discussion of the DEFINE construct. The MIXER allows only one DEFINE statement. Examples appear at the end of this section.

Thermodynamic Set Selection (optional)

METHOD SET=setid

When several thermodynamic method sets are available, the METHOD statement allows selection of the set applicable to this unit operation. The MIXER supports VLLE calculations when a VLLE method set is selected. Refer to Section 10.2.

Chapter 11.4

MIXER 262

Examples
E11.4-1: Blend streams A16, A10, and R4 at a pressure of 50 psia. Remove the

mixed phase product as stream M1.

MIXER UID=MIX1 FEED A16, A10, R4 PRODUCT M=M1 OPERATION PRESSURE(PSIA)=50

E11.4-2: Repeat example 1 at the pressure of feed stream A10. MIXER UID=MIX2 FEED A16, A10, R4 PRODUCT M=M2 DEFINE PRESSURE AS STREAM=A10, PRESSURE

E11.4-3: Use default values to blend streams A16, A10, and R4 at the pressure

of the combined feed (i.e., the pressure of the feed stream with the lowest pressure).
MIXER UID=MIX3 FEED A16, A10, R4 PRODUCT M=M3

Chapter 11.4

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Chapter 11.4

MIXER 264

11.5 Splitter
Keyword Summary Unit Identification (required)
SPLITTER UID=uid, {NAME=text}

Feeds and Products (required)

Both the FEED and PRODUCT statements are required.
FEED sid, {sid, . . .} V=sid, V=sid, . . . or L=sid, L=sid, . . . . or M=sid, M=sid, . . . PRODUCT

Performance Specifications (required)

Enter N-1 specifications for N products.
SPEC STREAM=sid, RATE(basis), {COMP=i,j}, {<op>,<ref>,} VALUE=value

Performance Specifications (optional)

OPERATION DP(upres)=0.0 or PRESSURE(upres)=value, OPTION=FILL or NORMALIZE &

Alternate Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>}

Valid <param> entries are DP and PRESSURE.

Thermodynamic Set Selection (optional)

METHOD SET=setid

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 11.5

values given are defaults

SPLITTER 265

General Information
This unit splits a single feed or a mixture of feeds into two or more products of identical composition and phase. The outlet stream pressure may be specified. An adiabatic flash calculates the outlet temperature and phase. All products except one require a specification of their flow rate. If insufficient feed rate prevents meeting the specified split, options allow a choice of corrective action.

Input Description Feeds and Products (required)

The entries on the SPLITTER and FEED statements are general to all unit operations. Refer to Section 10.2 for their usage details. An unlimited number of feeds are allowed. The lowest individual feed pressure is used as the pressure of the combined feed.
PRODUCT or L=sid, L=sid, . . . . or M=sid, M=sid, . . . V=sid, V=sid, . . .

The PRODUCT statement requires entry of two or more product streams. All products have the same phase and composition, as determined by the SPLITTER, regardless of the phase declared here. Phase separation of products from the SPLITTER is not available.

Split Specifications (required)

SPEC STREAM=sid, RATE(basis), {COMP=i,j}, {<op>,<ref>,} VALUE=value

The SPLITTER requires (N-1) product rate specifications, where N is the number of products defined on the PRODUCT statement. Each product stream except one requires a specification to define its rate. The one product without a specification receives the remaining feed to satisfy the mass balance. All split specifications use forms of the generalized specifications described in Section 10.2. Only stream extensive (rate dependent) specifications are allowed, including total stream or component rate, and stream or component recovery. All product streams have the same phase and composition. The RATE may be referenced to any stream property from Tables 10.3-2 A-B, or to any available unit parameter listed in Tables 10.3-3 A-H. Examples appear at the end of this section. Total stream rate may be specified at actual flowing conditions, standard conditions, or adjusted standard conditions.

Chapter 11.5

SPLITTER 266

Performance Specifications (optional)

OPERATION DP(upres)=0.0 or PRESSURE(upres)=value, & OPTION=FILL or NORMALIZE

The OPERATION statement is optional and allows specification of the outlet pressure. The default DP is 0.0, which is the same as specifying the lowest individual feed pressure. DP or PRESSURE OPTION= FILL The pressure drop below the combined feed pressure. Negative values indicate pressure increase. The specified outlet pressure. This allows selection of the method for handling cases when the feed rate is insufficient to satisfy all the split specifications. The default is FILL. FILL satisfies each specification in the order of entry until the feed is exhausted. The stream that encounters insufficient feed is limited to the amount of remaining feed, and all subsequent streams have a rate of zero. NORMALIZE This satisfies all split specifications and then normalizes all specified product flows to meet the material balance. Any unspecified product has a rate of zero.

Alternate Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>}

Either DP or PRESSURE may be defined relative to any available stream <reference> property (Tables 10.3-2 A-B) or unit operation <reference> property (Tables 10.3-3 A-H). Refer to Section 10.5 for a discussion of the DEFINE construct. The SPLITTER allows only one DEFINE statement. Examples appear at the end of this section.

Chapter 11.5

SPLITTER 267

Thermodynamic Set Selection (optional)

METHOD SET=setid

When several thermodynamic method sets are available, the METHOD statement allows selection of the set applicable to this unit operation. Refer to Section 10.2.

Examples
E11.5-1: Feed streams F1 and F2 to a splitter and define three product streams 7, 8, and 9. Two split specifications are required. Draw off 85 percent of the combined feed in stream 8. Remove 120 moles in stream 9, allowing all remaining feed to go to stream 7. Perform the split at the pressure of the combined feed.
SPLITTER UID=SPL1 FEED F1, F2 PRODUCT L=7, L=8, L=9 SPEC STREAM=8, RATE, DIVIDE, & REFFEED, VALUE=0.85 SPEC STREAM=9, RATE, VALUE=120

E11.5-2: Split feed stream S2 using a 5 psi pressure drop. Remove components 2, 3, and 4 from stream S2 at twice the rate of those components in reference stream R2. Label this product stream 5, and direct any remaining feed to stream 4. Normalize the product streams if the feed contains insufficient quantities of these components to meet the specification.
SPLITTER UID=SPL2 FEED S2 PRODUCT M=4, M=5 OPERATION DP(PSI)=5.0, OPTION=NORMALIZE SPEC STREAM=5, COMP=2, 4, RATE, RATIO, & STREAM=R2, COMP=2, 4, RATE, VALUE=2

E11.5-3: This problem is similar to example 2, except the pressure drop across the splitter is defined equal to 0.5 psi less than the pressure drop across the flash unit FL1.
SPLITTER UID=SPL3 FEED S2 PRODUCT M=4, M=5 OPERATION DP(PSI)=5.0, OPTION=NORMALIZE SPEC STREAM=5, COMP=2, 4, RATE, RATIO, & STREAM=R2, COMP=2, 4, RATE, VALUE=2 DEFINE DP AS FLASH=FL1, DP, MINUS, 0.5

Chapter 11.5

SPLITTER 268

11.6 Compressor
Keyword Summary Unit Identification (required)
COMPRESSOR UID=uid, {NAME=text}

Feeds and Products (required)

FEED sid { sid, . . .} V=sid or L=sid, {W=sid, S=sid} or V=sid, L=sid, {W=sid, S=sid} or M=sid, {W=sid, S=sid} PRODUCT

Performance Specifications (optional)

The OPERATION statement is required when no tabular performance curves are supplied. The following options do not allow tabular performance curves.
OPERATION PRESSURE (upres)=value or DP(upres)=value or PRATIO=value or WORK(uwork)=value, WTOL=0.001, {PDESIGN(upres)=value}, or supply a PRESSURE/PRATIO/HEAD/WORK curve and EFF(PCT)=100 or POLY(PCT)=100 or TEMP(utemp)=value, or supply EFFICIENCY curve CALC=ASME or GPSA, PRSWITCH=1.15, {PIN(upres)=value, TEST(utemp)=value}, Valid only with HEAD/WORK/EFFI curves: {RPM=value and REFRPM=value}, FANH=2.0, (with HEAD/WORK curves) FANE=1.0 (with EFFICIENCY curve)

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 11.6

values given are defaults

COMPRESSOR 269

Tabular Performance Curves (optional)

PRESSURE (uGvRate, upres) or PRATIO (uGvRate, ufrac) gvrate, frac / ... or HEAD(uGvRate, uleng, ADIA or POLY or ACTUAL) =gvrate, leng / .. or WORK (uGvRate, uwork, ADIA or POLY or ACTUAL)= gvrate, leng / .. EFFICIENCY (uGvRate, PCT, ADIA or POLY) =rate, value / ..., {PINLET(upres)=value or POUTLET(upres)=value or REFRPM=value gvrate, press/ ...

After cooler (optional)

COOLER ACTEMP (utemp)=value, ACDP(upres)=0.0

Alternate Definition of Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>} <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Valid <param> entries are listed in Table 11.6-1.

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The COMPRESSOR simulates a single stage isentropic compression. Outlet conditions and power requirements may be calculated using an adiabatic or polytropic efficiency. Two calculation procedures are available. The default method is from the GPSA Engineering Data Book; the other is from the ASME Power Test Code 10. Optional tabular data allows determination of compressor performance from head, work, outlet pressure, or pressure ratio operating curves. Additionally, the user may supply tabular efficiency curves. An optional after cooler can cool the products to a specified temperature. A flash drum separates vapor from liquid. VLLE calculations are supported.

Chapter 11.6

COMPRESSOR 270

Input Description Feeds and Products (required)

The entries on the COMPRESSOR, FEED, and PRODUCT statements are general to all unit operations. Refer to Section 10.2 for their usage details. Rigorous modeling of two liquid phases is possible by specifying VLLE thermodynamics. Refer to Section 10.2 for a description of how VLLE methods change the significance of the L and W product entries.

Performance Specifications (optional)

Compressor performance may be specified on an OPERATIONS statement or supplied as tabular test curves. In either case, two degrees of freedom must be satisfied. Supplying the pressure or work specification satisfies one and supplying the efficiency or temperature specification satisfies the other.
OPERATION PRESSURE (upres)=value or DP(upres)=value or PRATIO(ufrac)=value or WORK(uwork)=value, WTOL=0.001, {PDESIGN(upres)=value}, or supply a PRESSURE/PRATIO/HEAD/WORK curve and EFF(upct)=100 or POLY(upct)=100 or TEMP(utemp)=value, or supply EFFICIENCY curve CALC=ASME or GPSA, PRSWITCH(ufrac)=1.15, {PIN(upres)=value, TEST(utemp)=value}, Valid only with HEAD/WORK/EFFI curves: {RPM=value and REFRPM=value}, FANH=2.0, (with HEAD/WORK curves) FANE=1.0 (with EFFICIENCY curve) PRESSURE or DP or PRATIO or WORK TEMP or TEST

One of these entries is required. PRESSURE specifies the outlet pressure. DP specifies the pressure increase over the lowest feed stream pressure. PRATIO is the ratio of outlet pressure divided by inlet pressure and may have any value greater than one. WORK is the desired amount of work to produce. There are no default values for any of these entries. Use the TEMP entry to specify the desired outlet temperature. When a good estimate of the outlet temperature is known, TEST may be used to enter the value. Neither entry is required.

Chapter 11.6

COMPRESSOR 271

EFF or POLY PIN

The EFF entry specifies an adiabatic efficiency, and POLY specifies the polytropic efficiency for expander operation. The default for both is 100 percent. This entry defines the inlet pressure used in calculations. The default uses the pressure of the feed stream having the lowest pressure. Use this entry to choose a calculation method. Refer to the PRO/II Reference Manual for more details. The default is GPSA. The options include: ASME The default method defined by ASME Power Test Code 10. The ASME method is analytic, while the GPSA method solves by successive approximation. GPSA The method is taken from the GPSA Engineering Data Book. It employs iterative approximations to obtain convergence (contrast to analytic ASME method).

CALC

PRSWITCH

The default is 1.15. Pressure ratios less than this value use the GPSA temperature equation to compute isentropic k and polytropic n coefficients. Higher ratios use the head equation. It is used only when GPSA method is selected. When WORK is entered, PDESIGN allows specifying a maximum design outlet pressure. When supplied and the specified work results in an outlet pressure greater than PDESIGN, the work is recomputed to meet this minimum pressure. No limit applies to work when PDESIGN is omitted. This allows entry of the relative tolerance used to converge calculations when WORK is entered. The default value is 0.001. RPM specifies the operating speed in revolutions per minute. REFRPM gives the machine design speed used to measure the performance curve. These entries allow scaling of the performance curve from the reference design speed to the operating speed. The user may supply both entries when using tabular HEAD or WORK performance curves; otherwise they are invalid. This is the exponent used in the fan laws when HEAD performance curves are supplied. The default is 2.0.

PDESIGN

WTOL

RPM and REFRPM

FANH

HEAD = HEADref

RPM * RPM ref

FANH

Chapter 11.6

COMPRESSOR 272

FANE

This is the exponent used in the fan laws when tabular efficiency curve data is supplied. The default is 1.0.

Vineff = Vinact / [RPM / RPMref ]

Tabular Performance Curves (optional)
PRESSURE (uGvRate, upres) or PRATIO (uGvRate, ufrac) gvrate, frac / ... or gvrate, press/ ...

FANE

HEAD(uGvRate, uleng, ADIA or POLY or ACTUAL) = gvrate, leng / .. or WORK (uGvRate, uwork, ADIA or POLY or ACTUAL) = gvrate, leng / .. {EFFICIENCY(uGvRate, PCT, ADIA or POLY) = rate, value / ..., {PINLET(upres)=value or POUTLET(upres)=value or REFRPM=value}

Tabular performance curves allow evaluation of compressor performance as a function of actual inlet volumetric flow rate. Curves are used as alternatives to the PRESSURE, DP, PRATIO, and WORK entries on the OPERATION statement. HEAD and WORK curves allow ADIABATIC, POLYTROPIC, or ACTUAL data. Each compressor unit allows only one performance curve, and it must contain property values for at least two different rates. The dimensions for rate are gas volume units. Optionally, the compressor operating speed may be varied to speeds other than the design speed when HEAD or WORK curves are given. When the design and operating speeds are entered on the OPERATION statement, the fan laws are applied to the design curve to determine outlet conditions. The fan laws are usually accurate for speeds within ten percent of the design speed. A warning is printed when this range is exceeded. Multiple tabular efficiency curves may be supplied when a performance curve is present. Up to 10 efficiency curves may be supplied in one COMPRESSOR unit operation. If not given, a single, constant value entry may appear on the OPERATION statement. If left unspecified, the default is 100 percent adiabatic efficiency. Note that only adiabatic efficiency may be used with an ADIABATIC HEAD or WORK curve. Only polytropic efficiency is allowed with a POLYTROPIC HEAD or WORK curve. Either adiabatic or polytropic efficiency is accepted with any other performance curves, and may be given on a FRACTION basis if desired. If only one efficiency curve is supplied, PINLET or POUTLET entry is not allowed. If more than one curve is supplied, each curve must contain a PINLET or POUTLET entry, and all curves must specify the same keyword (PINLET or POUTLET).

Chapter 11.6

COMPRESSOR 273

PINLET

This is used to supply the inlet pressure for the compressor efficiency curve. If the compressor feed stream pressure matches a value supplied on the PINLET entry, that curve will be used to obtain the actual compressor efficiency to be used. If the feed stream pressure is bounded by two of the supplied PINLET entries, the actual efficiency used will be calculated by interpolation between the nearest two curves. If the feed stream pressure lies outside the PINLET values, the actual efficiency will be obtained from the curve with the nearest PINLET value. This is used to supply the outlet pressure for the compressor efficiency curve. If the compressor product stream pressure matches a value supplied on the POUTLET entry, that curve will be used to calculate the actual compressor efficiency to be used. If the product stream pressure is bounded by two of the supplied POUTLET entries, the actual efficiency used will be calculated by interpolation between the nearest two curves. If the product stream pressure lies outside the POUTLET values, the actual efficiency will be obtained from the curve with the nearest POUTLET value.

POUTLET

After cooler (optional)

COOLER ACTEMP (utemp)=value, ACDP(upres)=0.0

The COOLER statement defines a desired outlet temperature and allows entry of a pressure drop. COMPRESSOR products are cooled to the specified conditions and flashed to determine the final state.
ACTEMP ACDP This is the cooler outlet temperature and is required. An optional entry, which specifies the pressure drop through the cooler. The default DP is 0.0.

Alternate Definition of Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>} <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Table 11.6-1 lists all COMPRESSOR parameters allowed in DEFINE statements. They may be defined relative to any available stream <reference> property (Tables 10.3-2 A-B) or unit operation <reference> property (Tables 10.3-3 A-H). Refer to Section 10.5 for a discussion of the DEFINE construct. Examples appear at the end of this section.

Chapter 11.6

COMPRESSOR 274

 Table 11.6-1 DEFINE Statement <param> Entries ACTEMP ACDP DP EFF PDESIGN PIN POLY PRATIO PRESSURE PRSWITCH REFRPM RPM TEMP TEST WORK

Thermodynamic Set Selection (optional)

METHOD SET=setid

When several thermodynamic method sets are available, the METHOD statement allows selection of the set applicable to this unit operation. Refer to Section 10.2.

Examples
E11.6-1: Compress stream F1 to 500 psia at an adiabatic efficiency of 75 percent; then cool it to 130 F through an after cooler with a 5 psi pressure drop.
COMPRESSOR UID=CMP1, NAME=COMPRESSOR 1 FEED F1 PROD V=V1 OPER PRESSURE(PSIA)=500, EFF(PCT)=75 COOLER ACDP(PSI)=5, ACTEMP(F)=130

E11.6-2: Compute the work and efficiency of a compressor at a temperature of 200 C and a pressure of 35 Bar.
COMPRESSOR UID=CMP2 FEED F2 PROD M=MIX2 OPER TEMP(C)=200, PRESSURE(BAR)=35

Chapter 11.6

COMPRESSOR 275

E11.6-3: Use 98 percent of the power from expander EX1 to compress stream 10 to a maximum pressure of 1200 psia. Set the inlet pressure to the difference between the pressures of stream 9 and flash unit F1. This compressor has the same polytropic efficiency as unit C9.
COMPRESSOR UID=CPR4 FEED 10 PROD V=11 OPER PDESIGN(PSIA)=1200 DEFINE WORK AS EXPANDER=EX1, WORK, TIMES, 0.98 DEFINE PIN AS STREAM=9, PRESSURE, MINUS, & FLASH=F1, PRESSURE DEFINE POLY AS COMPRESS=C9, POLY

E11.6-4: Model a two stage compressor using two single stage COMPRESSOR units linked to the same speed by a DEFINE statement. Define actual head with a performance curve using tabular polytropic efficiency data. Simulate inter-stage cooling with an after cooler attached to the first stage. Adjust the RPM using a CONTROLLER to obtain a final outlet pressure of 50 psia.
COMPRESSOR UID=1, NAME=STAGE 1 FEED 1 PROD L=1L, V=1V OPER PRSWITCH=1.15, RPM=5000, REFRPM=5480 COOLER DP(PSI)=2, TEMP(F)=100 HEAD ACTUAL= 20000, 18760 / 22000, 17720 / 25000, 17060 /& 27000, 16000 / 30000, 15000 / 40000, 14000 / 70000, 10000 EFFICIENCY POLY= 20000, 76 / 30000, 78.0 / 70000, 75.0 $ COMPRESSOR UID=2, NAME=STAGE 2 FEED 1V PROD V=2V OPER REFRPM=5480 HEAD ACTUAL= 20000, 18760 / 22000, 17720 / 25000, 17060 / & 27000, 16000 / 30000, 15000 / 40000, 14000 / 70000, 10000 EFFICIENCY POLY= 20000, 76 / 30000, 78.0 / 70000, 75.0 DEFINE RPM AS COMPRESSOR=1, RPM $ CONTROLLER UID=CTL3 CPAR ITER=10 SPEC STRM=2V, PRESSURE(PSIA), VALUE=50 VARY COMPRESSOR=1, RPM

Chapter 11.6

COMPRESSOR 276

11.7 Expander
Keyword Summary Unit Identification (required)
EXPANDER UID=uid, {NAME=text}

Feeds and Products (required)

FEED sid { sid, . . .} V=sid or L=sid, {W=sid, S=sid} or V=sid, L=sid, {W=sid, S=sid} or M=sid, {W=sid, S=sid} PRODUCT

Performance Specifications (optional)

OPERATION PRESSURE (upres)=value or DP(upres)=value or PRATIO=value or [WORK(uwork)=value, WTOL(uwork)=0.001, {PDESIGN(upres)=value},] and EFF(upct)=10, {PIN(upres)=value, TEST(utemp)=value}

Alternate Definition of Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>} <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Thermodynamic Set Selection (optional)

METHOD SET=setid (No "S")

{ } entries are optional values given are defaults

Chapter 11.7

( ) keyword qualifiers underlined keywords are default.

EXPANDER 277

General Information
The EXPANDER simulates a single stage isentropic expansion unit. Specifying the outlet pressure results in calculating the outlet temperature and power recovery. Alternatively, defining the work determines the corresponding let-down pressure. Options allow entry of the inlet pressure, efficiency, tolerance for convergence on work, and an estimate of outlet temperature. When work is specified, a minimum design pressure may be entered. The PRO/II expander model does not perform polytropic calculations.

Input Description Feeds and Products (required)

The entries on the EXPANDER, FEED, and PRODUCT statements are general to all unit operations. Refer to Section 10.2 for their usage details. Rigorous modeling of two liquid phases is possible by specifying VLLE thermodynamics. Refer to Section 10.2 for a description of how VLLE methods change the significance of the L and W product entries.

Performance Specifications (optional)

OPERATION PRESSURE (upres)=value or DP(upres)=value or PRATIO=value or [WORK(uwork)=value, WTOL(uwork)=0.001, {PDESIGN(upres)=value},] and EFF(upct)=10, {PIN(upres)=value, TEST(utemp)=value}

Two degrees of freedom must be satisfied when specifying EXPANDER performances. One is based on pressure or work, and the other on efficiency.
PRESSURE or DP or PRATIO or WORK EFF

One of these entries is required. PRESSURE specifies the outlet pressure. DP specifies the pressure drop below the lowest feed stream pressure and must be positive. PRATIO is the ratio of outlet absolute pressure divided by inlet absolute pressure and may have any value greater than zero and less than one. Work is the desired amount of power to produce. There are no default values for any of these entries. This entry specifies the adiabatic efficiency for expander operation. The default is 100 percent.

Chapter 11.7

EXPANDER 278

PIN

This entry defines the inlet pressure used in calculations. The default is the pressure of the feed stream having the lowest pressure. When a good estimate of the outlet temperature is known, TEST may be used to enter the value. This often speeds convergence. This allows entry of the relative tolerance used to converge calculations when WORK is entered. The default value is 0.001. When WORK is entered, PDESIGN allows specifying a minimum design outlet pressure. When supplied, and the specified work results in an outlet pressure less than PDESIGN, WORK is reset to meet this minimum pressure. No limit applies to WORK when PDESIGN is omitted.

TEST WTOLER PDESIGN

Alternate Definition of Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>} <param> AS <unit type>=uid, <param>, {<op>, <ref>}

The following EXPANDER parameters may be defined on the DEFINE statement relative to any available stream <reference> property (Tables 10.3-2 A-B) or unit operation <reference> parameter (Tables 10.3-3 A-H): PRESSURE, DP, PRATIO, WORK, EFF, PIN and PDESIGN. Refer to Section 10.5 for a discussion of the DEFINE construct. Examples appear at the end of this section.

Thermodynamic Set Selection (optional)

METHOD SET=setid (No "S")

When several thermodynamic method sets are available, the METHODS statement allows selection of the set applicable to this unit operation. Refer to Section 10.2.

Chapter 11.7

EXPANDER 279

Examples
E11.7-1: Expand stream 1 to a pressure of 200 psia using an efficiency of 83 percent. Decant any condensed liquid as stream 4.
EXPANDER UID=EXP1, NAME=TURBO EXPAND FEED 1 PROD L=4, V=3 OPER PRESSURE(PSIA)=200, EFF=83

E11.7-2: Combine and expand streams 1 and 4 to produce 210 horsepower of work. The expander has an efficiency of 89 percent and a minimum allowable design pressure of 100 psia.
EXPANDER UID=E2 FEED 1, 4 PROD V=2 OPER WORK(HP)=210, EFF=89, PDESIGN(PSIA)=100

E11.7-3: Modify example 2 using DEFINE statements. Set WORK to 90 percent of compressor C1 and efficiency to be the same as expander E0.
EXPANDER UID=E2A FEED 1, 4 PROD V=2 OPER PDESIGN(PSIA)=100 DEFINE WORK AS COMPRESSOR=C1, & WORK, MULTIPLY, 0.90 DEFINE EFF AS EXPANDER=E0, EFF

Chapter 11.7

EXPANDER 280

11.8 Pipe Unit

Keyword Summary Unit Identification (required)
PIPE UID=uid, {NAME=name}

Feeds and Products (required)

FEED or L=sid, {W=sid, S= sid} or V=sid, L=sid, {W=sid, S= sid} or M=sid, {W=sid, S= sid} sid, {sid, ... } PRODUCT V=sid, {W=sid, S= sid}

Configuration Data (required)

LINE DIAMETER(ufleng)= value or NPS= size, S40, { / size, option / sizen, optionn, } (n = 2 10) LENGTH(uleng)= value or EQLEN(uleng)=value or LOVER=value, ELEVATION(uleng)= 0.0, SEGMENT= 1, FLOWEFF(upct)= 100.0, {FRICTION= value}, AROUGH(INCH=ufleng)= 0.0018 or RROUGH= value, DUTY(uduty)= 0.0 or ISOTHERMAL or U(uhtco)= value and TAMBIENT(utemp)= 60.0, DPCORR= BBM, DPEST(upres)= 0.0, DPTOL=1.0, {NOACCEL}, {BACK}, XOPTION=CONTINUE or STOP, {KFACTOR= value}

Line Sizing Data

SIZE DPMAX(upres)=value, {VMAX(uvelo)=value}, {PMIN(upres)=value}, DIAMETER(INCH)=2 / 4 / 6 / 10 / 12 / 16 / 24 / 30 / 36 or NPS = size, 40 / ...

Chapter 11.8

PIPE 281

Alternative Definition of Parameters (optional) (Valid <param> entries are listed in table 11.8-3)
DEFINE or DEFINE <param> AS <unit type>= uid, <param>, {<op>, <ref>} <param> AS STREAM=sid, <param>, {<op>, <ref>}

Thermodynamic Set Selection (optional)

METHODS SET= setid

General Information
The PIPE unit operation can calculate single- or mixed-phase pressure drops in piping between various unit operations. Alternatively, it may be used to determine the line size required for a given pressure drop or maximum line velocity. Each PIPE unit may simulate one line, or both line and fitting. By default, the PIPE unit simulates a line. Using both the LENGTH and KFACTOR entries results in calculations for both line and fitting. Configurations involving a fitting followed by a line require two PIPE units. To model a fitting by itself, supply a negligible value for LENGTH. In the case of line and fitting combination, the PIPE unit assumes the fitting follows the line in the direction of fluid flow. All heat transfer occurs in the line portion only, and the duty of the fitting is zero. All other appropriate entries apply to both the line and the fitting. For example, both the line and the fitting have the same diameter, flow efficiency, pressure drop correlation, etc. Product streams of a PIPE unit may be vapor, liquid, or mixed phase. Additional products may remove decant water and solids separately. If the feed has a pressure drop less than one psi (or equivalent), the products assume the inlet pressure. This allows a controller to solve a series of PIPE units, even when one of the pipes has a negative outlet pressure. In the case of zero-rate feed, the products have zero rates. Several calculation methods are available, including the pressure drop correlations of Beggs-Brill-Moody, Olimens, Dukler-Eaton-Flanigan, MukherjeeBrill, Gray, Hagedorn-Brown, and Beggs-Brill-Moody with the Palmer holdup modification. These methods apply to a variety of piping situations, including single-phase, multi-phase, and gas condensate systems in horizontal, vertical, uphill, and downhill configurations. Where applicable, the PIPE unit computes

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 11.8

values given are defaults

PIPE 282

friction factors by the method of Moody, using the iterative Colebrook-White equation, with an initial value calculated from the explicit Jain equation. The numerous choices provide great flexibility in finding an answer, but care must be exercised. Answers are dependent upon the number of segments used and the ability of the chosen pressure drop correlation to accurately describe the pipe configuration being modeled. PRO/II also includes provisions for users to supply their own pressure drop correlations.
The PIPE module uses vapor and/or liquid viscosity and, for two phase flow, surface tension. The user must declare methods for computing these transport properties in the THERMODYNAMIC DATA section (see Section 8, Thermodynamic Keyword Summary, METHOD Statement). Users should give special attention to supplying adequate data that defines these necessary properties (refer to Chapter 8, Component Properties in the Component Data Keyword Manual).

Input Description Unit Identification (required)

PIPE UID=uid, {NAME=name} This is the first statement for each PIPE unit operation. The only entries are UID and NAME, as described in Section 10.2, Unit Operation Input.

Feeds and Products (required)

FEED or L=sid, {W=sid, S= sid} or V=sid, L=sid, {W=sid, S= sid} or M=sid, {W=sid, S= sid} sid, {sid, ... } PRODUCT V=sid, {W=sid, S= sid}

Each PIPE module requires one FEED and one PRODUCT statement. All entries on both statements are general to all unit operations. See Section 10.2, Unit Operation Input, for complete details. V, L, or M
These entries identify product streams as vapor, liquid, or mixed phase streams. Each PIPE unit must have at least one product stream declared with one of these entries.

W S

This optional entry declares an additional liquid product that contains decant water. It represents the aqueous liquid phase in VLLE applications. An optional entry that declares an additional solid phase product stream. When used, solids are separated and removed in this product.
{ } entries are optional ( ) keyword qualifiers underlined keywords are default. values given are defaults

Chapter 11.8

PIPE 283

VLLE Calculations
Rigorous modeling of two liquid phases is possible by specifying VLLE thermodynamics. Refer to Section 10.2, Unit Operation Input, for a description of how VLLE methods change the significance of the L and W entries on the PRODUCT statement.

Configuration Data (required)

LINE DIAMETER(ufleng)= value or NPS= size, S40, { / size, option / sizen, optionn, } (n = 2 10) LENGTH(uleng)= value or EQLEN(uleng)=value or LOVER=value, ELEVATION(uleng)= 0.0, SEGMENT= 1, FLOWEFF(upct)= 100.0, {FRICTION= value}, AROUGH(INCH=ufleng)= 0.0018 or RROUGH= value, DUTY(uduty)= 0.0 or ISOTHERMAL or U(uhtco)= value and TAMBIENT(utemp)= 60.0, DPCORR= BBM, DPEST(upres)= 0.0, DPTOL=1.0, {NOACCEL}, {BACK}, XOPTION=CONTINUE or STOP, {KFACTOR= value}

One LINE statement is allowed in each PIPE unit to supply configuration information. It allows selection of the pressure drop correlation, the failure mode, and other calculation parameters. To perform fitting calculations in place of or in addition to line calculations, the KFACTOR entry must be present. DIAMETER This specifies the inside diameter of the line or fitting. If used, the NPS keyword is not allowed. The maximum allowed diameter is 144 inches or its equivalent. or NPS Use the NPS entry to specify the nominal line size in inches and pipe schedule number (for steel pipe), instead of an inside diameter. If no value is given for the schedule, schedule 40 is the default used in conjunction with the nominal size to calculate the line diameter. Either DIAMETER or NPS (but not both) is required, unless performing sizing calculations. Table 11.8-1 lists available values for the nominal pipe size and pipe schedule.

Chapter 11.8

PIPE 284

Table 11.8-1 Available Nominal Sizes and Pipe Schedules Nominal Sizes (inches) 0.125 - 0.750 2.000 - 4.000 10.00 -18.00 26.00 - 34.00 0.250 1.000 2.500 5.000 12.00 20.00 28.00 36.00 0.375 1.250 3.000 6.000 14.00 22.00 30.00 0.500 1.500 3.500 8.000 16.00 24.00 32.00

Pipe Schedules 10 60 140 20 80 160 30 100 40 120

LENGTH

LENGTH supplies the pipe length and is required when performing line calculations. The maximum allowable length is 3,280,000 feet (about 621 miles, or almost 1000 kilometers) or the equivalent. This optional entry specifies a number of equal length segments into which the line LENGTH is divided for pressure drop calculations. The default value is one segment, with a maximum of 200 segments allowed. Because pressure drop is calculated from the average properties of each segment, it is recommended to divide long pipes into segments of 10,000 feet or less. The accuracy of the answer depends on the number of specified segments. If the unit fails to converge, PRO/II automatically increases the number of segments by a factor of five and tries to solve the unit using the increased number of segments.

SEGMENT

ELEVATION

The change in elevation of the pipe from inlet to outlet. The default rise is zero (i.e., horizontal). The value may be positive (uphill) or negative (downhill), but cannot be

Chapter 11.8

PIPE 285

longer than the total length provided by the LENGTH entry.

FLOWEFF

The flow efficiency, expressed as a percentage, enables linear adjustment of the calculated pressure drop to match actual conditions. The default is 100 percent. For given flow conditions, decreasing FLOWEFF causes a corresponding increase in the calculated pressure drop. The value for FLOWEFF may be greater than 100. Where possible, AROUGH and/or FRICTION are preferred to FLOWEFF for accurate calibration of results. This entry allows the user to define the Moody friction factor. If not supplied, the PIPE unit calculates the Moody friction factor using the modified Colebrook-White equations. AROUGH is the absolute roughness and RROUGH is the relative roughness of the pipe. The default value is an absolute roughness of 0.0018 inch (or equivalent). RROUGH is dimensionless. When using either of these entries, the roughness applies to the fitting as well as the line, when the PIPE unit includes calculations for both. The optional DUTY entry specifies external heat transfer into or out of the PIPE unit, in millions of energy units per time unit. A positive value indicates heat input, while a negative value signifies cooling. The default value is zero. Note that heat input to a backward calculation is the same as heat removal from a normal, forward calculation. The SEGMENT entry divides the duty equally among all segments. DUTY is mutually exclusive with the ISOTHERMAL, U and TAMBIENT options. Presence of this keyword forces the outlet temperature to be the same as the inlet temperature and automatically calculates the required duty. ISOTHERMAL is mutually exclusive with the BACK, DUTY, U, and TAMBIENT entries. The overall heat transfer coefficient, based on the inside diameter, is specified with this optional entry. Its use is mutually exclusive with the DUTY and ISOTHERMAL options. U requires the use of the TAMBIENT entry (see below). Units for U are energy / area-time-degree.

FRICTION

AROUGH

or RROUGH

DUTY

or ISOTHERMAL

or U

Chapter 11.8

PIPE 286

and TAMBIENT

The outside ambient temperature may be supplied only in conjunction with the U entry. When specifying U and TAMBIENT, the overall heat transfer is computed from the pipe inlet and outlet temperatures, the heat transfer coefficient, the pipe inside area, and the outside ambient temperature. Table 11.8-2 Available Pressure Drop Correlations

DPCORR= BBM BBP BBMHV OLIMENS DEF MB

Description The Beggs-Brill-Moody method (default). A good general purpose correlation for all pipe lines, especially single-phase systems. Beggs-Brill-Moody with the Palmer modification to liquid hold-up, based on experimental data for uphill and downhill lines. The Beggs-Brill-Moody High Velocity method. A good correlation for all pipe lines, especially at high velocities. Olimens correlation for gas condensate systems. Dukler-Eaton-Flanigan hybrid correlation for gas condensate systems that are mainly gas. Mukherjee-Brill correlation for gas condensate systems. Discontinuities in the correlation require care by the user. Use at least 2 pipe segments to avoid failures due to changing flow regimes. Grays correlation. Recommended for vertical gas condensate systems. It should not be used for horizontal lines. Hagedorn-Brown correlation. Recommended for vertical liquid systems. It should not be used for horizontal lines. These select user-defined pressure drop correlations. See the PRO/II User-Added Subroutine Manual for more information.

GRAY HB DP1 or DP2

DPCORR

The DPCORR entry selects the correlation method for calculating the pressure drop in the line (or fitting). Selecting a correlation appropriate to the application may be crucial to obtaining meaningful results. Table 11.8-2 lists all the available

Chapter 11.8

PIPE 287

options. The default is BBM, the Beggs-Brill-Moody method.

DPEST

This optional entry supplies an estimate of the pressure drop through the entire length of the pipe. An accurate estimate often reduces computing time. An optional relative convergence tolerance for the pressure drop calculations. The default allows a one percent maximum change in the calculated pressure drop per pipe segment between each successive iteration. Presence of this keyword disables the acceleration pressure gradient. Under certain high velocity or high pressure drop conditions, the Beggs and Brill acceleration term becomes unrealistically large and dominates the equation. Dropping the term results in a better answer in this case. Note that the Beggs and Brill equation was not developed for the critical flow region. BACK causes the PIPE unit to calculate the pressure drop in a backward, or reverse, direction, i.e., from the outlet to the inlet. The feed conditions are taken as the outlet conditions, and the product is set to the (computed) inlet conditions. The BACK entry excludes use of the ISOTHERMAL, U, and TAMBIENT entries, and the entire SIZE statement; however, it allows the DUTY entry. Heat input to a backward calculation is the same as heat removal from a normal (forward) calculation.

DPTOL

NOACCEL

BACK

XOPTION

This option selects the corrective action performed for certain types of computational failures. The two available options are CONTINUE (the default) and STOP. A failed pressure drop calculation uses the best available solution or sets a negative outlet pressure to a low value. A failed sizing calculation uses the line diameter that most closely satisfies the specification (PMIN, DPMAX, or VMAX) and prints a warning message. In either case, flow-sheet calculations continue. A maximum of 3 consecutive failures is allowed if the failed PIPE unit is inside a recycle loop. This allows negative pressures on intermediate iterations before ultimately solving to a valid solution. All flowsheet calculations terminate upon encountering a negative pressure, or if the PIPE unit fails to reach a valid solution.

CONTINUE

STOP

Chapter 11.8

PIPE 288

KFACTOR This entry is required if a PIPE unit includes calculations for a fitting. The KFACTOR is defined as the total resistance coefficient for the fitting, including allowances for multiple fittings, valves, and exit losses. The maximum allowed KFACTOR is 100.0. Fitting calculations do not compute two-phase or average Moody friction factors.

Line Sizing Data

SIZE DPMAX(upres)= value, {VMAX(uvelo)= value}, {DIAMETER(uflen)= value / ... or {PMIN(upres)=value}, NPS= size, S40 / ...}

The SIZE statement allows calculation of the line size required for a specified minimum outlet pressure or a maximum pressure drop. Only one SIZE statement is allowed. Optionally, the user may supply a set of allowable pipe DIAMETERs or a set of nominal pipe sizes and schedules. The maximum allowed diameter is 144 inches or its equivalent. By default, the PIPE unit uses an internal set of typical pipe sizes to calculate the appropriate diameter to meet the line sizing constraint (PMIN or DPMAX). If none of the allowable sizes are appropriate, a warning message is printed and the program rounds the pipe size to the first allowable size. For example, if the desired pressure drop isnt reached, the program picks the line size that gives the value nearest the specification. This is defined as the minimum allowable outlet pressure for the unit. SIZING calculations require a value to be specified for either DPMAX or PMIN. In addition, the user may impose a maximum average fluid velocity constraint on the sizing calculations by using the VMAX entry. If given, the sizing algorithm never exceeds this velocity, even if DPMAX specification has not been violated. The SIZE statement cannot appear in any PIPE unit that includes calculations for a fitting. When the KFACTOR entry appears on the LINE statement, use of the SIZE statement is invalid.

DPMAX VMAX

This is the maximum allowable pressure drop through the line. All sizing calculations require a value supplied for DPMAX. This option defines the maximum allowable average fluid velocity. The dimensional units are length / time units (FT/SEC for English units, M/SEC for metric or SI units). If this entry is

Chapter 11.8

PIPE 289

omitted, the PIPE unit uses only the pressure drop specification to converge the sizing calculations. PMIN DIAMETER This option defines the minimum pipe radius allowed. An optional list of line diameters that are searched during sizing calculations to determine the correct line size. The maximum number of diameters that may be specified is 10, and the maximum allowed diameter is 144 inches (or equivalent). If missing, the PIPE unit uses a default set of typical diameters. The default inside diameter values (in inches) are: 2.0, 4.0, 6.0, 8.0, 10.0, 12.0, 16.0, 24.0, 30.0, and 36.0. or NPS As an alternative to providing inside diameters, this option supplies Nominal Pipe Size in inches, and Schedule data for performing sizing calculations. The maximum allowed number of data pairs is 10. The default diameters (listed above) apply when this entry is omitted. Pipe schedule 40 is the default when values are not given for the pipe schedule numbers. Table 11.8-1 lists allowable nominal pipe sizes and pipe schedules.

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>= uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>}

Valid <param> entries are listed in Table 11.8-3. Multiple DEFINE statements are allowed. Refer to Section 10.5 for a description of the DEFINE statement.
Table 11.8-3 Entries Allowed On DEFINE Statements Input Statement LINE DIAMETER FRICTION DUTY SIZE VMAX Valid <param> Entries LENGTH AROUGH U FLOWEFF RROUGH KFACTOR

Chapter 11.8

PIPE 290

Thermodynamic Set Selection (optional)

METHODS SET= setid

The METHOD statement allows selection of the thermodynamic method set applicable to the PIPE unit operation when two or more sets appear in the Thermodynamic Data section. Refer to Section 10.2, Unit Operation Input, for information about defining and selecting thermodynamic sets.

Examples
E11.8-1: Segmented Pipe Pressure Drop Calculations Stream F1 flows through a 175 foot long pipe of 4 inch inside diameter with an absolute roughness of 0.002 inches. Use 7 segments, each 25 feet long, to compute the total pressure drop in the line.
PIPE UID= LIN1, NAME= LINE-DP FEED F1 PROD L= L1 LINE DIAMETER(INCH)= 4.0, LENGTH(FT)= 175.0, & AROUGH(INCH)= 0.002,SEGMENT= 7

E11.8-2: Pipe Sizing Calculations Size a schedule 40 steel pipe fed by stream F2 to obtain a maximum 12.5 psi pressure drop in 100 feet of length. Available nominal line sizes are 2, 4, 6, and 10 inch schedule 40, 8 inch nominal schedule 60, and 12 inch nominal schedule 80.

Schedule 40 is the default when the pipe schedule is missing.

PIPE UID= SIZ2 FEED F2 PROD M= L2 LINE LENGTH= 100 SIZE DPMAX= 12.5, & NPS= 2.0,40 /4.0, /6.0, /8.0,60 /10.0, /12.0, 80

Results: Nominal Line Size

2 inch 4 inch

Pressure Drop
18.17 13.22

Chapter 11.8

PIPE 291

* 6 inch 8 inch 10 inch 12 inch

11.98 8.49 5.77 2.33

Comments: The 6 inch diameter line comes closest to the required pressure drop without exceeding the specification. If only line sizes of 8, 10, and 12 inches were available, the PIPE unit would select the 8 inch line as the best available solution and would print a warning message. E11.8-3: Multiple PIPE Units
Size lines separately for streams F3A and F3B so that each line has a maximum velocity of 25 ft/sec with a pressure drop of 10 psi in 200 feet. Available schedule 40 pipes have inside diameters of 2, 4, 6, 8, 10, and 12 inches. PIPE UID= 3A, NAME= CASE-A FEED F3A PROD L= L3A LINE LENGTH(FT)= 200 SIZE DPMAX(PSI)= 10.0, VMAX(FT/S)= 25.0, & DIAMETER(INCH)= 2.0 / 4.0 / 6.0 / 8.0 / 10.0 / 12.0 PIPE UID= 3B, NAME= CASE-B FEED F3B PROD L= L3B LINE LENGTH(FT)= 200, SIZE DPMAX(PSI)= 10.0,VMAX(FT/S)= 25.0, & DIAMETER(INCH)= 2 / 4 / 6 / 8 / 10 / 12

Results: Line Size Inside Diameter 2 inch 4 inch 6 inch 8 inch 10 inch 12 inch
Comments:

Velocity Pressure Drop 18.1 13.2 11.5 9.9 6.3 3.2 Case A 27 20 13 *9 7 4 Case B 49 37 34 29 *18 15

Chapter 11.8

PIPE 292

Case A: The 8 inch line is chosen since the 6 inch pipe violates the pressure drop specification, even though the average velocity is below VMAX. Case B: The 10 inch pipe is chosen, since the 8 inch pipe violates MAX, even though it meets the pressure drop specification.

E11.8-4: Fitting Calculations

Calculate the pressure drop for a fitting with an equivalent pipe inside diameter of 4.00 inches with the total resistance to flow expressed as a KFACTOR of 3.13. The total heat duty is 0.50 million Btu/hour transferred through the fitting. A tolerance of five percent between successive iterations is adequate for convergence of the pressure drop calculations. PIPE UID= FIT1 FEED F1 PROD L= L1 LINE DIAMETER(INCH)= 4.00, KFACTOR= 3.13, LENGTH=0.001, & DUTY(BTUH)= 0.50, DPTOL= 0.05

E11.8-5: Combined Fitting and Line Calculations Use a single PIPE unit fed by streams FLQ1 and FLQ2 to model the pressure drop in a fitting followed by a 225 foot line. The fitting has a KFACTOR of 0.21. Both the fitting and line have a nominal diameter of 6 inches (schedule 40) and an absolute roughness of 0.0011 inches. The line has a total duty of 1.5 million BTU per hour and a total elevation drop of 10 feet. Model the line using 10 segments, each 22.5 feet long, using the Palmer modification of the Beggs-BrillMoody correlation to account for downhill liquid holdup. Remove the liquid product in stream L5, with any vapor vented as product stream V5. Set the convergence tolerance for pressure drop calculations to 0.5 percent. Use the (default) CONTINUE option in case the PIPE unit fails to solve. The fitting is assumed to follow the line along the direction of fluid flow. All the duty is attributed to the line, and the duty of the fitting is assumed to be zero. The elevation is entered as a negative value to indicate a 10 foot drop.

Chapter 11.8

PIPE 293

PIPE UID= PIP5, NAME= LINE-DP FEED FLQ1, FLQ2 PROD L= L5, V= V5 LINE NPS= 6.0, 40.0, LENGTH(FT)= 225.0, & ELEVATION(FT)= -10.0, AROUGH(INCH)= 0.0011, & SEGMENT= 10, DUTY(BTUH)= 1.5, & DPCORR= BBP, DPTOL= 0.005 & KFACTOR= 0.21, XOPTION= CONTINUE

Chapter 11.8

PIPE 294

11.9 Blend Unit

Keyword Summary Unit Identification (required)
BLEND FEED PRODUCT IPARM RPARM METHOD UID=uid sid, sid, sid 0 or 1 temp, {pres} SET=setid

The CDATA=VARIABLE keyword option must also be specified on the CALC statement in the General Data Category of Input. See Chapter 5.

General Information
The Blend unit allows you to blend two or more streams to give one product stream with different component and refinery inspection properties.

Input Description General Data Component Data Option (required)

BLEND FEED PRODUCT IPARM RPARM METHOD UID=uid sid, sid, ... sid 0 or 1 temp, {pres} SET=setid

IPARM The IPARM statement checks that all the methods in the problem have the same refinery properties, methods, and bases specified. This check may be performed either during input processing (PROIN) or at calculation time (PROCALC).

0 1

This IPARM value checks the thermodynamic method set consistency in PROIN. This IPARM value checks the unit thermodynamic method sets in PROCALC.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 11.9

values given are defaults

BLEND 295

RPARM temp pres This entry is required and is equal to the product stream temperature. This optional entry is the product stream pressure. If a value for the pressure is not supplied, the product stream will be set to the lowest feed stream pressure.

Configuration Considerations
The feed streams should have different thermodynamic methods for this unit to function correctly, but this is not necessary. The unit thermodynamic method must be different from any of the feed stream thermodynamic methods. The unit thermodynamic method component properties will be recalculated from the blend of the feed streams properties and will then be stored as part of that thermodynamic method data storage. Only petroleum and assay generated component properties will be recalculated; it is assumed that Library component properties do not change in the flowsheet. The unit first recalculates the normal boiling point, molecular weight and specific gravity for all the petroleum components. These recalculated properties are then used to re-characterize all the other petroleum fraction properties such as the critical temperature.

Using the Blend Unit with Refinery Inspection Properties:

Any refinery inspection properties specified in the input will also be blended from the feed streams properties using the specified blending method for that property. It is necessary that every thermodynamic method must have the same refinery inspection properties specified and that these properties must use the same property method and blending basis in order for the unit to work. A check is done in PROIN to check that all the methods in the problem have the same refinery properties, methods and bases specified. The user can request this check to be done at calculation time on the methods used in the current unit using the IPARM entry. Requesting this check at PROCALC time should be used with care and is not recommended.

Chapter 11.9

BLEND 296

Examples
E11.9-1: Use the Blend unit to produce a blended product stream from two feeds, L1 and L2, with different refinery inspection properties. The product, M1, is produced at conditions of 100 F and 20 psig. TITLE PROJ=BLEND, PROB=59 CALC CDATA=VARIABLE ... UNIT OPERATIONS BLEND UID=BL2 FEED L1, L2 PROD M1 IPARM 0 RPARM 200,20 METHOD SET=SET3

Chapter 11.9

BLEND 297

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Chapter 11.9

BLEND 298

11.10 Reset Unit

Keyword Summary
Unit Identification (required)
RESET UID=uid

Feeds and Products

FEED sid PRODUCT sid

Operating Configuration
CONST METHOD option SET=setid

General Information
Starting in version 4.1, PRO/II issues a warning message when the thermodynamic method of a stream is different from the thermodynamic method of any unit operation that the stream feeds. This warning message applies to all unit operations except the RESET unit, the BLEND unit, and any Profimatics Refinery Reactor units. The RESET unit allows the user to reset the enthalpy datum of a feed stream to match the correct thermodynamic method of the unit that it feeds. Effectively, the stream may be a product of a unit using one thermodynamic method and also feed a unit using a different thermodynamic method. Running the stream through the RESET unit resolves any inconsistencies that may exist due to different enthalpy datum points.

Chapter 11.10

RESET 299

Input Description
Unit Identification (required)
RESET UID=uid

Feeds and Products

FEED sid PRODUCT sid

Only one feed and one product stream are allowed to and from the unit. An error will be given if the user specifies more than one feed or product stream.

Operating Configuration
CONST METHOD option SET=setid

CONST

option

TEMP ENTH VFRA DEW BUBB

The feed stream pressure is always kept constant and the user can specify whether to keep the temperature, enthalpy, dew point, bubble point or vapor fraction constant. The new product stream conditions will be calculated depending on the requested option. The calculation options are as follows: Specify the product stream at the feed stream temperature. Specify the product stream at the feed stream enthalpy. Specify the product stream at the feed stream vapor fraction. Specify the product stream at the feed Dew point temperature Specify the product stream at the feed Bubble point temperature.

If the feed falls outside the multiphase boundary, the T above dew point or T below bubble point is preserved.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 11.10

values given are defaults

RESET 300

Examples
E11.10-1: Two flash drums use different thermodynamic method sets. The product from the first flash is fed to the second flash. Use the reset unit to reset the enthalpy basis for the feed stream to the second flash drum.
TITLE PROJECT=RESET UNIT, PROBLEM=RESET DIMEN TEMP=C, PRESSURE=BAR COMPONENT DATA LIBID 1, C1 / 2, C2 / 3, C3 / 4, IC4 / 5, NC4 / 6, IC5 / 7, NC5 / & 8, NC6 / 9, NC7 / 10, N2 / 11, CO2 THERMODYNAMIC DATA METHOD SYSTEM=SRK,TRANS=PETRO,SET=SET1 METHOD SYSTEM=GS,TRANS=PETRO,SET=SET2 STREAM DATA PROPERTY STRM=1, TEMP=-20, PRESSURE=5, & COMP=1/1/1/10/10/10/10/10/10/1/1 UNIT OPERATIONS FLASH UID=FL1 FEED 1 PROD M=M1 ISO TEMP=-20,PRESSURE=5 METHOD SET=SET1 RESET UID=RS1 FEED M1 PROD 2 CONSTANT ENTH METHOD SET=SET2 FLASH UID=FL2 FEED 2 PROD M=M2 ISO TEMP=-20, PRESSURE=5 METHOD SET=SET2

Chapter 11.10

RESET 301

This page intentionally is left blank.

Chapter 11.10

RESET 302

11.11 Component Property Reporter

Keyword Summary Unit Identification (required)
CREPORT UID=uid

No other input is required in the Unit Operation category of input.

General Information
This unit prints out the component properties and refinery inspection properties for all the thermodynamic methods in the current flowsheet as part of the output report.

Input Description General Data Component Data Option (required)

CREPORT UID=uid

No other input is required in the Unit Operation category of input.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 11.11

values given are defaults

COMPONENT PROPERTY REPORTER 303

This page intentionally is left blank.

Chapter 11.11

COMPONENT PROPERTY REPORTER 304

11.12 Cape-Open
Keyword Summary Unit Identification (required)
CAPEOPENUNIT UID=uid PROGID = progid

Sides, Feeds and Products (required)

SIDE( sideid ) FEED=sid {, sid, ... }, PROD=sid {, sid, ...,} & METHOD=setid

DATAFILE (conditional)
DATAFILE=datafile.dat

or Integer Data (conditional)

INT( name or seqno ) intval1 {, intval2, .... }

Parameter Data (conditional)

PAR( name or seqno ) parval1 {, parval2, ....

General Information
CO-LaN (the CAPE-OPEN Laboratories Network) is a neutral industry and academic association promoting open standards developed specifically for the design and operation of chemical processes. The standards allow integration of different software components, such as Unit Operations and Thermodynamic Property Packages from different vendors, into a single simulation. PRO/II software provides access to third-party unit operations that support CAPE-OPEN Unit operation standards 0.93 and 1.0. PRO/II software can call out to the user interface, the calculations, and the report generation functions of CAPE-OPEN unit operations. PRO/II supports COM persistence when the CAPE-OPEN unit supports the IPersistStream, IPersistStreamInit, IPersistStorage and IPersistPropertyBag interfaces. The recommended approach for using CAPE-OPEN unit operations is to use the GUI to create and configure CAPE-OPEN units. The simulation can then be exported to a keyword file.

Chapter 11.12

CAPE-OPEN 305

Keyword Description Unit Identification (required)

CAPEOPENUNIT UID=uid, {NAME=name} PROGID = progid This is the first statement for each CAPE-OPEN unit operation. The only entries are UID and NAME, as described in Section 10.2, Unit Operation Input. PROGID is the COM type identifier for the CAPE-OPEN unit operation. Consult the documentation of the CAPE-OPEN unit to determine the exact value to be supplied.

Feeds and Products (required)

SIDE(sidename) FEED=sid SIDE(sidename) PROD=sid, SET=setid Each CAPE-OPEN unit has one or more ports. Each port has an assigned name and can accept either one feed stream or one product stream. For each port which has a stream connection, provide a SIDE card which identifies the specific port and the stream connected to the port. For product streams, a thermodynamic method set can also be provided. Consult the documentation of the CAPE-OPEN unit to determine the exact port names.

Configuration Data (required)

DATAFILE = value or PAR(parametername) value INT(parametername) value

DA T A F IL E If the C AP E - OPEN unit supports COM persistence, PRO/II software saves the state of the unit operation in a binary file named przname_uid.dat. T his s tatement s upplies the name of that data file s o that the file can be reimported into P R O/II s oftware. P A R A ME T E R S If the C AP E -OP E N unit does not s upport C OM pers is tence, C AP E -OP E N parameter values can be s pecified us ing the INT and P AR cards . C ons ult the documentation of the C AP E -OP E N unit to determine the exact parameter names allowed.

Examples
E11.12-1: Demonstrate input for two Cape Open unit oprations TITLE DIMENSION SI, STDTEMP=273.15, STDPRES=101.325

Chapter 11.12

CAPE-OPEN 306

SEQUENCE SIMSCI CALCULATION RVPBASIS=APIN, TVP=310.93 COMPONENT DATA LIBID 1,C1/2,C2, BANK=SIMSCI,PROCESS ASSAY CONVERSION=API94, CURVEFIT=CURRENT, KVRECONCILE=TAILS THERMODYNAMIC DATA METHOD SYSTEM=SRK, SET=SRK01, DEFAULT STREAM DATA PROPERTY STREAM=S1_CO, TEMPERATURE=200, PRESSURE=70000, & PHASE=M, COMPOSITION(M,KGM/H)=1,100/2,100 PROPERTY STREAM=S2_CO, TEMPERATURE=300, PRESSURE=50000, & PHASE=M, COMPOSITION(M,KGM/H)=1,100/2,100 PROPERTY STREAM=S1, TEMPERATURE=800, PRESSURE=50000, & PHASE=M, COMPOSITION(M,KGM/H)=1,2000/2,2000 PROPERTY STREAM=S2, TEMPERATURE=400, PRESSURE=70000, & PHASE=M, COMPOSITION(M,KGM/H)=1,3000/2,3000 UNIT OPERATIONS CAPEOPENUNIT UID=CO1 PROGID=SIMSCI.MIXER.83 SIDE(Feed1) FEED=S1_CO SIDE(Feed2) FEED=S2_CO SIDE(Product1) PROD=S3_CO SIDE(Product2) PAR (PressureDrop) 10000 PAR (HeatInput) 0 PAR (SplitFactor) 0 CAPEOPENUNIT UID=CO2 PROGID=HTRICO100.XIST SIDE(HotInlet) FEED=S1 SIDE(ColdInlet) FEED=S2 SIDE(HotOutlet) PROD=S3 SIDE(ColdOutlet) PROD=S4 DATAFILE=capeexample_CO2.dat END

Chapter 11.12

CAPE-OPEN 307

11.13 Membrane Separator

Keyword Summary Unit Identifier (required)
MEMBRANE UID=uid, {NAME=text}

Feeds and Products (required)

FEED sid, {sid,.} PROD sid1, sid2

Defining Operating Conditions (required)

RPARM r, p, {q, ...}

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The Membrane Separator simulates the fractionation of component vapor across an asymmetric semi-permeable membrane consisting of a thin skin and a porous substrate. Typically, the permeating components pass through the skin and flow through the porous substrate to form a bulk permeate product. The components that do not cross the membrane form the residue on the feed side of the membrane. This model is particularly appropriate for spiral-wound membrane technology. It may be applied to a symmetric membrane only in cross-flow configuration. However, it is primarily applicable to high flux asymmetric membranes in any flow pattern, provided the following assumptions are met: 1. The feed gas (residue side) is on the skin-side of the membrane and is well-mixed.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 11.13

values given are defaults

MEMBRANE SEPARATOR 309

2. A constant pressure on both the permeate and residue side (pressure drop on the feed side is negligible). 3. No significant mixing of permeate fluxes of different compositions occurs inside the porous supporting layer (essentially plug flow). 4. Membrane permeation is assumed insensitive to pressure and concentration, but the driving force is the permeate / feed pressure ratio. For symmetric membranes, this model only applies to cross flow pattern. The gas permeation in this membrane model is governed by the following equation:

Fi = K i Area (Pi ,residue Pi , permeate )

Eq. 11.13.1

where: Ki = Permeability constant for component i (See the discussion of RPARM input data in the Input Description section below.) Input units are volume /(area * time * pressure) Fi = flow of component i in std (volume/time) units. 2 Area = area of membrane in area (length ) units. Pi = partial pressure of component i in pressure units The model allows up to 9 membrane modules to be cascaded in a serial manner so the residue from one module serves as the feed for the next. The permeate of each module is drawn off as a separate fractionation in a separate product stream. The final (feed side) residue exits the unit as the last product stream. Refer to the PRODUCT statement in the Input Description section that follows below.

Input Description Unit Identification

MEMBRANE UID=uid, {NAME=text, BYPASS=1}

The MEMBRANE statement must be the first statement in the block of input statements that defines each membrane separator unit operation included in a simulation. The entries are typical of all unit operations (See Table 10.2-1for a more complete description). UID NAME The unit identifier field is an alphanumeric string containing a maximum of twelve characters. This is an optional description field of up to 40 alphanumeric characters used for labeling output results. (See Table 10.2-1for a more complete description).

Chapter 11.13

MEMBRANE SEPARATOR 310

BYPASS

An optional integer scalar that acts as a flag to control when

calculations are performed. 1 = Normal calculations during flowsheet convergence. This is the default when the BYPASS keyword appears with no argument value. 2 = Perform calculations only after the flowsheet has converged. The unit is skipped during flowsheet convergence calculations.

Feeds and Products (required) Feed Statement

FEED sid, {sid, ... }

sid

An alphanumeric string of one to twelve characters. Each sid uniquely identifies one stream and may not be reused to identify a different stream.

At least one feed is required, and up to 10 are allowed. When more than one feed is declared, they are all combined in the following manner: The lowest pressure of the declared feed streams is used as the pressure of the combined feed. The total enthalpies of all the feeds are summed and assigned to the combined feed. The flow rate of each component is summed and assigned to the combined feed. Total combined flow rate is the sum of the component flow rates. The combined feed is flashed holding total enthalpy and pressure constant to determine the stream temperature.

Product Statement
PRODUCT PROD =sid, sid, {, sid, } (up to 10 product streams)

At least two product streams are required, and up to 10 products are allowed. When two products are present, the first product removes the permeate and the second removes the residue. When n products are declared, the first n-1 products remove the fractionated permeate for n-1 separation modules cascaded in series. The final product (n) removes the residue of the feed stream. In this manner, the declared number of product streams determines the number of separation modules that are

Chapter 11.13

MEMBRANE SEPARATOR 311

cascaded in series. The residue of each module cascades to feed the next module in the series. The maximum of 10 products results in 9 permeate product th streams, with the 10 product being the (feed) residue.

RPARM Input Data (required)

RPARM(1) RPARM(2) RPARM(3) through RPARM(n+2)

Permeate Side Pressure in input units of pressure. This entry is required. The effective Membrane Area, in input units of area. This entry is required. Permeation Constants for components 1 through n. For example, enter the permeation constant for component 23 (i = 23) in RPARM(25) (i+2 = 25). The dimensional units are: volume / (area * pressure * time)

The user must supply a permeation constant that has a value greater than zero for at least one component. All zero and negative permeation constants are ignored. The usage of the permeation constants is defined by the following equation: Flow(i) = RPARM(i+2) * PPDiff i * Area Where: Flow(i) = the volumetric rate of the permeation of component i, volume / time RPARM(i+2) = the permeation constant for component i, in dimensions of volume / (area*time*pressure). Eq. 11.13.2

PPDiff is the partial pressure driving force for component i. While permeation through the membrane is insensitive to pressure, it is a function.
Area is the total membrane area. When two or more membrane modules are modeled in series, the area is apportioned equally among them: Area per module = Total Input Area / number of modules, where Number of modules = number of products - 1 Reference: Pan, C. Y., Gas Separation by Permeators with High-Flux Asymetric Membranes, July, 1983, AiChE Journal (Vol. 29, No.4), pp 545-551 .

Chapter 11.13

MEMBRANE SEPARATOR 312

11.14 Polymer Electrolyte Fuel Cell

Keyword Summary Unit identification (required)
FUELCELL UID=uid, {NAME=text}

Feed streams (required)

FEED sid for ANODE feed, sid for CATHODE feed

Product streams (required)

PRODUCT sid for ANODE product, sid for CATHODE product

Operating parameters
RPAR v1, v2, v13 Table 11.14-1: Fuel Cell Floating-Point Input Data RPARM(n) 1 2 3 4 5 Description Steam Temperature is the temperature of the humidifier steam. Steam Pressure is the pressure of the humidifier steam. Liquid Mole Fraction is the liquid mole fraction of the humidifier steam, no entry for pure gas or pure liquid. Operating Temperature is the cell temperature. Stoichiometric Coefficient is optional. If supplied, it sets the rate of O2 in the Anode feed relative to the rate of H2 in the Cathode feed. Percent Relative Humidity of Anode Product is required. Percent Relative Humidity of Cathode Product is required. Percent H2 Turnover is the relative amount of the H2 oxidized. It is required. Voltage is the cell operating voltage (always in volts).

6 7 8 9

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 11.14

values given are defaults

POLYMER ELECTROLYTE FUEL CELL 313

Table 11.14-1: Fuel Cell Floating-Point Input Data RPARM(n) 10 Description Membrane Area is the area of the membrane, if given the Voltage will be calculated. If not given the area is calculated from the voltage. Coefficient b is from the equation in the Terminology section. Coefficient R is from the equation in the Terminology section. U0 is from the equation in the Terminology section.

11 12 13

General information
Polymer Electrolyte Fuel Cell Unit Operation simulates the electric power generation in a Polymer Electrolyte Fuel Cell. The Polymer Electrolyte Fuel Cell Unit Operation contains two parts, namely: 1. Membrane Electrolyte Assembly (MEA) 2. Feed Gas pretreatment unit operations. The MEA consists of Anode and Cathode sides of the membrane. The Anode side feed gas pretreatment has a humidifier and a one-sided heat exchanger for temperature control and the Cathode side pretreatment has a compressor, a humidifier, and a one-sided heat exchanger. The process includes pretreatment of the fuel gas on the Anode side and the oxidant gas on the Cathode side. The required gas stream inputs for the MEA are temperature, pressure, and relative humidity. If the gases are too dry, the membrane stops functioning. For Polymer Electrolyte Fuel Cell Unit Operation, users must supply the relative humidity of both product streams. The Anode feed (H2) and the Cathode feed (O2) are external feeds. The Anode and Cathode humidifier water streams are calculated in the below mentioned model. The MEA is modeled by the consumption of hydrogen in this reaction:

H2 + O2 H2O

(11.14-1)

The performance of the MEA is predicted from its Voltage Current Density Characteristic equation. See the Terminology section for the equation details.

Chapter 11.14

POLYMER ELECTROLYTE FUEL CELL 314

Terminology
The Voltage Current Density Characteristic Equation is:

U = U0 b*J R*ln(J)
Where: U is the Voltage in mV U0 is the voltage at current density = zero Coefficient b is mV /(mA/cm2) J is the current density in mA/cm2 Coefficient R is mV/ln(mA/cm2)

(11.14-2)

In the Anode side, the model calculates the stream data for the feed, the Humidified feed, the Temperature Controlled feed, and the product. On the Cathode side, the model calculates the stream data for the feed, the Compressed feed, the Humidified feed, the Temperature Controlled feed, and the product. Results also include a detailed Reaction Energy report and a detailed heat balance with efficiencies and electric power generation. The Polymer Electrolyte Fuel Cell Unit Operation computes electric current, efficiency, the duty and heat efficiency. If the voltage is given, the required membrane area will be calculated. If the membrane area is given, the voltage will be calculated. Other calculations predict the conditions of the feeds and products on the Anode and Cathode sides of the MEA.

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12 Distillation

Introduction
PRO/II offers a selection of distillation algorithms, initial estimate generators, and simulation options to model virtually any distillation problem. All the rigorous distillation algorithms are available from within the COLUMN unit operation. Often, more than one algorithm is suitable for a given problem. Because the input data options are so extensive, section 12 is organized into the following chapters. Section 12 Section 12.1 - Overview of Distillation - Summary of general input data and features, variously available in two or more of the rigorous models, including the IO, CHEMDIST, RATEFRAC routines, and SURE algorithms - Inside-Out (IO) Algorithm specific features - SURE Algorithm specific features - CHEMDIST Algorithm specific features - Reactive Distillation (available with CHEMDIST and LLEX algorithms) - Enhanced IO (EIO) Algorithm specific features - Column Hydraulics: Tray sizing/rating and packed column sizing/rating - Shortcut distillation specific features - Liquid-Liquid Extractor (LLEX) specific features - RATEFRAC features

Section 12.2 Section 12.3 Section 12.4 Section 12.5 Section 12.6 Section 12.7 Section 12.8 Section 12.9 Section 12.10

routine rate-based distillation specific

RATEFRAC is a trademark registered to KOCH-GLITSCH

Chapter 12 DISTILLATION 317

Usage Guidelines
The IO, Enhanced IO, CHEMDIST, SURE, and LLEX algorithms all solve using equilibrium based calculations. The RATEFRAC software algorithm is a ratebased distillation model that uses technology licensed from Koch-Glitch. Refer to section 12.10. The Inside-Out (IO) algorithm is applicable for the widest class of applications and operating conditions. This algorithm is the default. This is a good first choice when in doubt about which algorithm to use. See section 12.2. The Enhanced IO (EIO) algorithm supports some features not available in the basic IO algorithm, including total draws and water decant from any tray. This is the recommended model when the IO algorithm is appropriate, but these additional features are present. Refer to Section 12.6. The CHEMDIST algorithm is best suited for non-ideal systems and systems forming two liquid phases in equilibrium with a vapor phase (VLLE). Often, the CHEMDIST algorithm is the best alternative when the IO algorithm encounters difficulty. See section 12.4. The SURE algorithm is an extremely versatile algorithm for a wide class of distillation problems. It is a good alternative when the IO or CHEMDIST algorithms experience convergence difficulty. The SURE algorithm is the best model for simulating hydrocarbon distillations that utilize total pumparounds, and systems that form free water below the condenser. Refer to section 12.3. The LLEX algorithm is a specialized algorithm for solution of liquid-liquid extraction columns. Do not use it when vapor is present during the separation. The RATEFRAC software algorithm is the only rate-based distillation algorithm in the PRO/II column. It uses fundamental mass and heat transfer relationships to model the actual separation on a physical tray or volume of packing. See section 12.10.

Additional Features
PRO/II software offers several significant capabilities that extend the utility of the basic separation algorithms. These include: Column Hydraulics Tray sizing/rating and packed column sizing/rating are options available to all the algorithms listed above. Refer to section 12.7. These capabilities are optional for the IO, Enhanced IO, CHEMDIST, and SURE algorithms. For the RATEFRAC software algorithm, column hydraulics data are required to define the non-equilibrium segments that participate in ratebased calculations. In the absence of any supplied column hydraulics

Chapter 12

DISTILLATION 318

data, RATEFRAC software assumes all segments are equilibrium trays. In such cases, it bypasses all rate-based calculations. The LLEX algorithm does not support column hydraulics, since a vapor phase (absent in an LLEX simulation) is needed to properly size and rate sections in a column. Reactive Distillation simulations require user-supplied sets of reaction data in the column definition. The CHEMDIST and LLEX models are the only ones that support reactions Refer to section 12.5. The SHORTCUT algorithm quickly affords the user insight into the separation characteristics of many column operations. It performs Fenske calculations to predict product distributions for most column configurations, including multi-feed, multi-product fractionators. For one-feed, two-product columns, it provides the option of determining the minimum reflux ration using the Underwood method. Generally, it is not the preferred method for modeling a column embedded in a larger flowsheet. Batch distillation is a separate model in PRO/II software. Refer to sections 19.2 and 19.3 for more information.

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Chapter 12

DISTILLATION 320

12.1 Column Input

PRO/II software provides six algorithms for modeling the rigorous solution of various distillation columns. This section presents an in-depth discussion of features available to more than one algorithm. Not all features listed here are available for all algorithms. In addition, most of the models employ some features that are not available to other algorithms. Please refer to later sections of chapter 12 for a more definitive listing of features unique to each model.

Keyword Summary Unit Identification (required)

COLUMN or SIDESTRIPPER or SIDERECTIFIER UID = uid, {NAME = text}

Column Parameters (required)

PARAMETER ERRINC = 1.0, (Inside-out algorithm) IO = 15, DAMP = 1.0, TRAY = value (Conventional) or SURE = 10, STOP = 5, CAVE=0, (SURE algorithm) TRAY= value , KEY = i, { FREEWATER } or CHEMDIST = 20, DAMP=1.0, (CHEMDIST algorithm) TRAY = value , ERRINC = 100, CUTOFF = 1.0E8, CVAR = LOG or LINEAR or ADAPTIVE or ENHANCEDIO = 15, ERRINC = 1.0, (Enhanced IO algorithm) TRAY = value, { FREEWATER } DAMP = 1.0, (Conventional) or DAMP = 0.8 (Heavy ends) or RATEFRAC=30, (RATEFRAC routines) SEGMENTS=value, DAMP=1.0 or LLEX = 30, DAMP=1.0, (LLEX algorithm) TRAY = value , ERRINC = 100, CUTOFF = 1.0E8

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 12.1

values given are defaults

COLUMN INPUT 321

Feeds and Products (required)

FEED sid, segno / ..., SEPARATE or NOTSEPARATE SUPERCEDE=ON or OFF

PRODUCT OVHD(M or LV or WT, urate) = sid, value, (All algorithms) BTMS(M or LV or WT, urate) = sid, value, { LDRAW(M or LV or WT, urate) = sid, segno, value /...,} { VDRAW(M or LV or WT or GV, urate) = sid, segno, value /...,} or (Enhanced IO) { LDRAW(M or LV or WT, urate) = sid, segno, value, TOTAL /...,} { VDRAW(M or LV or WT or GV, urate) = sid, segno, value, TOTAL /...,} or (SURE, or Enhanced IO, FREEWATER not active) { WATER(M or LV or WT, urate) = sid, 1, value or (SURE, or Enhanced IO, FREEWATER active) { WATER(M or LV or WT, urate) = sid, segno, value /...} and (SURE, VLLE active) { L1DRAW(M or LV or WT, urate) = sid, segno, value /...} { L2DRAW(M or LV or WT, urate) = sid, segno, value /...} or (CHEMDIST, VLLE active) { L1DRAW(M or LV or WT, urate) = sid, segno, value/...,} { L2DRAW(M or LV or WT, urate) = sid, segno, value/...,} { L1PART(M or LV or WT, urate) = sid, segno, value/...,} { L2PART(M or LV or WT, urate) = sid, segno, value/...,} { OVHD(L1 or L2, M or LV or WT, urate) = sid, value }

(If used, OVHD(L1 or L2) replaces the normal OVHD entry. See Section 12.4)

Column Pseudo Products (optional)

TFLOW { NET(V or L) = sid, segno /..., TOTAL(V or L) = sid, segno /..., PA(V or L) = sid, segno, segno /..., TSFEED = sid, TSLIQUID = sid, TSVAPOR = sid } (IO only)

Condenser Type (optional - not allowed in IO side strippers or LLEX)

CONDENSER TYPE = PART or MIXED or BUBB { PRESSURE(upres)=value, TESTIMATE(utemp) = value,} or TYPE = TFIX, TEMPERATURE(utemp) = value, { PRESSURE(upres)=value, or TYPE = DTBB, DT(utemp) = value, { PRESSURE(upres)=value }

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 12.1

values given are defaults

COLUMN INPUT 322

Condenser, Reboiler, Side Heater/Coolers (optional)

DUTY( uduty ) or DUTY( V or L, uduty ) idno, segno, value {, name} / .... idno, segno, value {, name} / .... (for RATEFRAC )

(Duty units are millions of energy/time units. HEAT is an alias for DUTY)

Reboiler (optional not allowed in LLEX)

REBOILER TYPE = KETTLE or THERMOSIPHON, (for IO only) BAFFLE = NO or YES, { RATE(M or WT or LV) = value or LFRAC(M or WT or LV) = value or VFRAC(M or WT or LV) = value or TEMP(utemp) = value or DT(utemp) = value ,} { LFEST(M or WT or LV) = value, VFEST(M or WT or LV) = value, RTEST(umrate) = value }

The THERMOSIPHON reboiler option is available only with the IO and ENHANCED IO algorithms. Merged columns, side rectifiers and side strippers do not allow a thermosiphon reboiler.

Column Heat Loss/Gain (optional)

QSPEC(uduty) = segno, value / ... or QCOLUMN QCOND(uduty) = value, QREBO(uduty) = value, QCOL(uduty) = value or QTRAY(uduty) = value

(Duty values are in millions of energy/time units.)

Pump-arounds and Bypasses (optional not available with CHEMDIST)

PA FROM = tno1, TO = tno2, { PRESSURE(upres) = value, PHASE = L or V,} and RATE(M or WT or LV) = value or TOTAL (SURE, Enhanced IO, and RATEFRAC ) and/or LFRAC(M or WT or LV) = value (not available for RATEFRAC ) or TEMP(utemp) = value or DT(utemp) = value

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 12.1

values given are defaults

COLUMN INPUT 323

Pressure Profile (required)

PRESSURE(upres) segno, value / .... or PSPEC PTOP(upres) = value, { DPCOL(upres) = 0.0 or DPTRAY(upres) = value }

Initial Estimate Generator (optional)

ESTIMATE MODEL = SIMPLE or CONVENTIONAL or REFINING or CHEM { CTEMP(utemp) = value, TTEMP(utemp) = value, BTEMP(utemp) = value, RTEMP(utemp) = value,} RRATIO( LD or L1 or L2 or LF) = 3.0 (varies with algorithm) or REFLUX( L or L1 or L2) = value or ESTIMATE MODEL= SIMPLE or ESTIMATE MODEL= {BUBBLE or LINEAR} (for LLEX) (for BATCHFRAC)

User-supplied Profile Estimates (optional)

{TEMPERATURE(utemp) segno, value/...,} {VAPOR( M or WT or LV or GV ) segno, value /...,} (not for LLEX) (for IO, Enhanced IO, RATEFRAC ) {LIQUID(M or WT or LV ) segno, value /...} {CESTIMATE( L or V ) segno, x1, x2, ... /...} (for CHEMDIST and SURE) {LIQUID( L or L1 or L2, M or LV or WT ) segno, value/...,} {CESTIMATE( L or L1 or L2 or V ) segno, x1, x2,... /...} (for LLEX) {LIQUID( L1 or L2, M or LV or WT ) segno, value /...,} {CESTIMATE( L1 or L2 ) segno, x1, x2,... /...} (for Enhanced IO) {FREEWATER segno, value/...}

Performance Specifications (Usually required)

Specifying a product stream property:
SPEC({CHANGE}) STREAM = sid, <property 1>, PHASE = T or L or V, WET or DRY, { <operator>, <reference>, <property 2>,} VALUE=value, { ATOL=value or RTOL=value }

Specifying an internal stream property:

SPEC({CHANGE}) <property 1>, PHASE = L or V, TRAY = segno, WET or DRY, { <operator>, <reference>, <property 2>,} VALUE = value, { ATOL = value or RTOL = value }
{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 12.1 values given are defaults

COLUMN INPUT 324

Specifying a heater/cooler duty:

SPEC({CHANGE}) DUTY(idno, uduty), {<operator>, <reference>, <property 2>,} VALUE = value, { ATOL = value or RTOL = value }

Specifying reflux or reflux ratio:

(for SURE, IO, ENHANCED Iowan RATEFRAC ) SPEC({CHANGE}) REFLUX(M or WT or LV or GV), or RRATIO( M or WT or LV or GV) (for CHEMDIST) SPEC({CHANGE}) REFLUX(M or WT or LV or GV), or RRATIO(M or W or LV or GV), PHASE = L or L1 or L2 {<operator>, <reference>, <property 2>,} VALUE = value, { ATOL = value or RTOL = value }

Specification Variables (one for each SPECIFICATION statement)

VARY DUTY = idno,..., DNAME = name,..., DRAW = sid,..., FEED = sid,... (HEAT is an alternate name for DUTY).

TBP Cutpoint Specification (optional - available with IO only)

SPEC STREAM = sid, CUTPOINT(utemp), REFSTRM = sid, VALUE = value PORDER sid,...

Tray Efficiencies (optional)

TEFF(MURPHREE or EQUILIBRIUM or VAPORIZATION) segno, value / ... CEFF(MURPHREE or EQUILIBRIUM or VAPORIZATION) segno, i, value / ... EFACTOR value

Performing Homotopy Analysis (optional)

HOMOTOPY SPECIFICATION = specno, INITIAL = value, ITERATIONS = 10, HVARYFLAG ={ 0,1}

{ } entries are optional ( ) keyword qualifiers and given values are defaults underlined keywords are default.
Chapter 12.1 COLUMN INPUT 325

Print Options (optional - ignored in side strippers)

PRINT ITER=NONE or PARTIAL or ESTIMATE or ALL PROPTABLES = BRIEF or PART or ALL, { RECOVERY,} { TEFF,} { TLOAD,} { DIAGRAM,} { PROFILE=NONE or ESTIMATE or ALL or FINAL} { COMPOSITIONS=M and/or WT,} { KVALUE,} {KEYL = i, j, KEYH = k, l,} { SUMMARY = WT or GV or LV } {, FRIDATA}

RATEFRAC Software Print Options (Optional, in addition to PRINT

statement)
RFPRINT { RFIEG = value, RFCALC = value, SPLITFRAC = NO or YES, BULK = NO or YES, HETP = NO or YES, BUBB = NO or YES, DEW = NO or YES, INTERFACE = NO or YES, DPFLOOD = NO or YES, HTRATE = NO or YES, MTRATE = NO or YES, DCOEF = NO or YES, HTCOEF = NO or YES, MTCOEF = NO or YES

Plotting Results (optional)

PLOT { PROFILE,} { XCOMP = i, j / k, l /...,} {YCOMP =m, n / o, p /...,} { LOG,} { SFACTOR }

Defining Column Parameters (optional - Section 10.5)

DEFINE <property> AS <reference 1>, <property 1>, { <operator>, value or <reference 2>, <property 2>}

Flash Zone Calculations (optional - Section 12.2)

Flash zone calculations are available for the IO method only. FZONE TRAY = segno, TLDT(utemp), { HEATEREFF =0.85,} LBYPASSFRAC = 0.99, VBYPASSFRAC = 0.99

Chapter 12.1

COLUMN INPUT 326

Hydraulics Calculations (optional - Section 12.7)

Tray Sizing and Rating (optional)
TSIZE { SECTION(idno) = segno1, segno2,} { VALVE or SIEVE or CAP, DMIN(inch)=15, SPACING(TRAY, inch) = 24.0, BASESEG = segno1 } or TRATE { SECTION(idno) = segno1, segno2,} {V1 or V4 or VALVE or SIEVE or CAP, } DIAMETER(TRAY, uflen)=value, SPACING( TRAY or CAP, inch) = 24.0, and (for both TSIZE and TRATE, all the following are optional.) { DIAMETER(VALVE or SIEVEHOLE or CAP, uflen) = value, PASSES = 1, SFACTOR = 1.0, FFACTOR = 100.0, THICKNESS(DECK, GAUGE or uflen) = 14, THICKNESS(VALVE, GAUGE or uflen) = 16, NUMBER(VALVES or CAPS) = value, HOLEAREA(upct) = 12.0, MATERIAL(VALVE) = SS, DCC(uflen) = value, DCW(uflen) = value1,...,value8,} { USID = text*72, } CASE = text*72 } { DPCALC = 1.0 }
1 1

(not supported by RATEFRAC Software)

DPCALC is required to access tray hydraulic results (e.g., downcomer backup) from a controller or other unit operation.

(additionally, the following are available for RATEFRAC Software only) { BASESEGMENT = segno, TRAYSPERSEGMENT = 1 (or 2), LIQMIX = COMP, LINEAR, LOG, VAPMIX = COMP, LINEAR, LOG, DCRESTIME(utime) = value (Downcomer Residence Time) ACTAREA(uarea) = value (Active Area on a segment) WEIRHEIGHT(uflen) = value, WLEN(uleng) = value, DCAREA(uarea) = value, (Downcomer Area) ESTDIAM(uflen) = value, VAPVOLPCT(upct) = value,}

{ } entries are optional ( ) keyword qualifiers and given values are defaults underlined keywords are default.
Chapter 12.1 COLUMN INPUT 327

Random Packing (not for RATEFRAC Software)

PACKING SECTION(idno) = segno1, segno2, TYPE = itype, (itype = 1 to 18) SIZE(uflen) = value, { FACTOR(FT or M) = value ,} { HEIGHT(uleng) = value or HETP(uleng) = value or HMETHOD=FRANK or NORTON, DPMETHOD = NORTON or TSAI or PNORTON, { DPSECTION(upres, uleng) = value or DPPACK(upres, uleng) = value, or DIAMETER(uflen) = value,} FLMETHOD or { FLOOD(uvelo) = value, DESIGN(uvelo) = value, } FLAPPROACH=0.5 or CSMETHOD, { CSMAX(uvelo) = value, CSDESIGN(uvelo) = value, CSAPPROACH = 0.88 } USID = text*72, CASE = text*72 }

Structured Packing (not for RATEFRAC Software)

PACKING SECTION(idno) = segno1, segno2, SULZER = itype, ( itype = 1 to 27, see list ) { HEIGHT(uleng) = value or HETP(uleng) = value,} { DIAMETER(uflen)=value or CAPACITY=value } (>0.0 to 100.0) { SPAREA(uarea) = value,} { USID = text*72, CASE = text*72 }

RATEFRAC Random Packing

PACKING SECTION(idno) = segno1, segno2, TYPE = itype, SIZE(uflen) = value, HEIGHT(uleng) = value DIAMETER(uflen) = value, or { ESTDIA(uflen) = value and FLAPPROACH = 0.5, BASESEG = segno1 } { FACTOR(FT or M) = value,} SPAREA(FT or M) = value, VOIDFRACTION(ufrac) = value, LIQMIXING = COMPLETE or LINEAR or LOG, VAPMIXING = COMPLETE or LINEAR or LOG, CSURFACETENSION(usurf) = value, { USID = text*72, CASE = text*72 }

Chapter 12.1

COLUMN INPUT 328

RATEFRAC Structured Packing

PACKING SECTION(idno) = segno1, segno2, FLEX = type, or INTALOX = type, or KGWIREGAUZE = type, DIAMETER(uflen) = value, or { ESTDIA(uflen) = value and FLAPPROACH = value, BASESEG = segno1 } HEIGHT(uleng) = value SPAREA(FT or M) = value, VOIDFRACTION(ufrac) = value, LIQMIXING = COMPLETE or LINEAR or LOG, VAPMIXING = COMPLETE or LINEAR or LOG, CSURFACETENSION(usurf) = value, { USID = text*72, CASE = text*72 }

Tolerances (optional)
TOLERANCE EQUILBRIUM=0.001, ENTHALPY=0.001, COMP = 0.001 (for SURE and CHEMDIST) KVALUE = 0.001 (for IO and RATEFRAC )

Thermodynamic Set Selection (optional)

METHOD VLLECHECK SET = setid, segno /... CHECK = ON or OFF, (for CHEMDIST) TRAYS = value, SET=setid (RATEFRAC )

RFVLLECHECK SEGMENTS = segno1, segno2 / , SET=setid

Active Area: The area allowed for the passage of vapor on each tray is called the active tray area.

{ } entries are optional ( ) keyword qualifiers and given values are defaults underlined keywords are default.
Chapter 12.1 COLUMN INPUT 329

General Information
Table 12.1-1 lists the six rigorous distillation algorithms available in PRO/II software. The column titled Recommended Uses is only a loose guide to suitable applications for each model. All algorithms solve to the same solution, within tolerance, when converged.

Table 12.1-1 Distillation Algorithms Section and Algorithm Recommended Uses

Conventional distillation, main fractionators, absorbers, strippers, etc. Handles VLE problems and hydrocarbon/water problems (provided free water exists only on tray 1). Try this model first, even for non-ideal applications. Significantly faster convergence than SURE or CHEMDIST. Same as IO, but generally slower. Additionally, SURE solves problems with free water on multiple trays, such as an ethylene quench tower.

12.4 CHEMDIST A

Well-suited to solve non-ideal and VLLE type problems. It supports reactions on stages. Same as IO, plus allows total draws, total pumparound, and water decant from any tray. Liquid-liquid extraction (without a vapor phase)

12.10 RATEFRAC A

Rate-based (not equilibrium based) algorithm. Used when non idealities result in departure from equilibrium solution.

Conventions
Stage numbers
Column stage numbers start at the top stage, and proceed down through the column. The RATEFRAC algorithm uses segments instead of trays, but their numbering also is downward from the top. If there is a condenser, it occupies stage 1, the top-most stage. If a reboiler is present, it occupies the bottom-most stage. Refer to Figure 12.1-1. Theoretical Stages A theoretical stage refers to a block of equations describing a section of the tower. Typically, a theoretical stage corresponds to a tray. However, all the algorithms model a condenser system (condenser and accumulator) as a theoretical stage. Similarly, the algorithms that allow a thermosiphon reboiler (as in the IO algorithm) model it as a RATEFRAC

is a trademark registered to KOCH-GLITSCH.

Chapter 12.1

COLUMN INPUT 330

collection of theoretical stages. The model for a stage having a heater is a single theoretical stage that includes the heater duty in its energy balance equation.

Segments in Rate-Based Models

A segment in RATEFRAC routines may represent either an equilibrium or a nonstage. A segment also may represent a sub-division in a packed section. For a packed tower, increasing the number of segments does not increase the amount of separation. Choosing a segment height close to the HETP value is usually a good starting point.

Figure 12.1-1 Column Configuration

Condenser
The model for a condenser is a single theoretical stage with an associated cooler. This is true even for a condenser that sub-cools the fluid (so that no fractionation occurs). It always is the top-most stage in the column (stage 1).

Reboiler
The model for a kettle reboiler normally is a single theoretical stage, with an associated heater, located on the bottom stage of the column. Alternatively, the model for a thermosiphon type reboiler includes a pump around coming from and returning to the bottom stage. The IO algorithm is the only column model that rigorously models a thermosiphon reboiler (with or without baffles). For more information, refer to the discussion of the REBOILER statement later in this section.

Chapter 12.1

COLUMN INPUT 331

Side heater/coolers
A side heater is a heat source and a side cooler is a heat sink. They always are placed on the stage where they add or remove heat. A pump around allows a side heater or cooler only on the return stage. The DUTY statement associates each heater or cooler with a particular stage. The duty of a heater or cooler on the return tray of a pump around must appear on a DUTY statement.

Water-hydrocarbon systems
The IO and SURE algorithms automatically predict excess free water at the condenser (or at tray 1 when no condenser is present). They decant any free water that is present. To suppress the decantation, use the FREEWATER option on the PARAMETER statement of the SURE algorithm. In this case, the excess free water refluxes back into the column. Subsequently, it may be withdrawn at water trap trays, or out with the bottom. Only the SURE algorithm supports the FREEWATER option, since it is only column model that permits free water to exist on any tray.

Input Description
The remainder of this section discusses general input data that applies to more than one column model. Subsequent sections of chapter 12 present specific information about individual algorithms.

Unit Identification (required)

COLUMN UID=uid, {NAME=text} or SIDESTRIPPER UID=uid, {NAME=text} or SIDERECTIFIER UID=uid, {NAME=text} Use the COLUMN statement to identify a stand-alone column, or the main column of a fractionator with side strippers or side rectifiers. Use the SIDESTRIPPER/RECTIFIER statement to identify a stripper/rectifier column that is attached directly to a main column through its feeds and products. The UID and NAME keywords are common to all unit operation headers. Refer to Section 10.2 for more information about those entries. SIDESTRIPPER and SIDERECTIFIER appear to PRO/II software as the same keyword (SIDE). PRO/II software distinguishes between the two by flowsheet topology.

Chapter 12.1

COLUMN INPUT 332

Column Parameters (required)

PARAMETER ERRINC = 1.0, (Inside-out algorithm) IO = 15, DAMP = 1.0, TRAY = value (Conventional) or SURE = 10, STOP = 5, CAVE=0, (SURE algorithm) TRAY= value , KEY = i, { FREEWATER } or CHEMDIST = 20, DAMP=1.0, (CHEMDIST algorithm) TRAY = value , ERRINC = 100, CUTOFF = 1.0E8, CVAR = LOG or LINEAR or ADAPTIVE or ENHANCEDIO = 15, ERRINC = 1.0, (Enhanced IO algorithm) TRAY = value, { FREEWATER } DAMP = 1.0, (Conventional) or DAMP = 0.8 (Heavy ends) or RATEFRAC=30, SEGMENTS=value, or LLEX = 30, DAMP=1.0, TRAY = value , ERRINC = 100, (LLEX algorithm) CUTOFF = 1.0E8 DAMP=1.0 (RATEFRAC algorithm)
R

The PARAMETER statement declares the number of trays (or segments) in the column, the solution algorithm, and other parameters relating to the solution algorithm chosen. TRAY This required entry specifies the number of distillation stages in the column. This includes the condenser and reboiler (if present). All column algorithms require at least one stage, but impose no limit on the maximum number of stages. The column equilibrium models in PRO/II software require the number of theoretical stages. However, if the user supplies efficiency values, the actual number of trays is expected. The non-equilibrium RATEFRAC model always expects the actual number of stages. IO or ENHANCEDIO or SURE or CHEMDIST or RATEFRAC or LLEX Choose one of these algorithms for solving the column. Supplying a value for the optional integer argument specifies the maximum number of convergence iterations. For example, RATEFRAC=30. All the models have a default value for the maximum iterations.

Refer to the following sections of chapter 12 for discussion of additional entries on the PARAMETER statement. IO Enhanced IO ChemDist Section 12.2 Section 12.6 Section 12.4 Sure LLEX RATEFRAC

Section 12.3 Section 12.9 Section 12.10

Chapter 12.1

COLUMN INPUT 333

Example: A column with 25 trays is to use the IO algorithm with a maximum of 12

iterations. PARA IO=12, TRAYS=25

Column Feeds (required)

FEED sid, segno / ..., NOTSEPARATE or SEPARATE, SUPERCEDE=ON or OFF

This statement declares all feeds to the column. It also associates each feed with a distillation stage. There is no limit on the allowed number of feed streams. sid segno NOTSEPARATE The feed stream identifier. The feed tray number. The presence of either NOTSEPARATE or SEPARATE determines how the feeds enter the stage. NOTSEPARATE (the default) implies that both the liquid and vapor portions of each feed are fed directly to the liquid portion of the corresponding feed tray. NOTSEPARATE/ SEPARATE must appear after the last "Sid, no" pair to take effect, else the default NOTSEPARATE will be used. It applies to all feeds. The SEPARATE entry adiabatically flashes each feed into its vapor and liquid phases. If both phases are present, the liquid feed into the designated tray, but the vapor enters the tray directly above. This option best simulates a typical feed nozzle projecting into the vapor space so that the liquid portion of the feed drops to the liquid below and the vapor portion mixes with the vapor traveling to the tray above.

or SEPARATE

An all vapor feed goes on the designated tray rather than the tray above.

Example: Feed stream FD1 to stage 4, and FD2 to stage 7. Separate the
feeds so that the vapor of FD1 enters tray 3, and the vapor of FD2 enters tray 6. FEED FD1, 4 / FD2, 7, SEPARATE

SUPERCEDE

Selects the method used for resetting column initial estimates from iteration to iteration. ON This option uses the product rates calculated at the last iteration. This is the default. OFF This option uses the user-supplied initial estimates in all iterations.

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Column Products (required)

The PRODUCT statement is required to identify all products from the column. The following definitions are for keywords common to all column algorithms. Refer to the respective sections for features specific to each column algorithm.
PRODUCT OVHD(M or LV or WT, urate) = sid, value, (All algorithms) BTMS(M or LV or WT, urate) = sid, value, { LDRAW(M or LV or WT, urate) = sid, segno, value /...,} { VDRAW(M or LV or WT or GV, urate) = sid, segno, value /...,} or (Enhanced IO) { LDRAW(M or LV or WT, urate) = sid, segno, value, TOTAL /...,} { VDRAW(M or LV or WT or GV, urate) = sid, segno, value, TOTAL /...,} or (SURE, or Enhanced IO, FREEWATER not active) { WATER(M or LV or WT, urate) = sid, 1, value or (SURE, or Enhanced IO, FREEWATER active) { WATER(M or LV or WT, urate) = sid, segno, value /...} and (SURE, VLLE active) { L1DRAW(M or LV or WT, urate) = sid, segno, value /...} { L2DRAW(M or LV or WT, urate) = sid, segno, value /...} or (CHEMDIST, VLLE active) { L1DRAW(M or LV or WT, urate) = sid, segno, value/...,} { L2DRAW(M or LV or WT, urate) = sid, segno, value/...,} { L1PART(M or LV or WT, urate) = sid, segno, value/...,} { L2PART(M or LV or WT, urate) = sid, segno, value/...,} { OVHD(L1 or L2, M or LV or WT, urate) = sid, value } (If used, OVHD(L1 or L2) replaces the normal OVHD entry. See Section 12.4.) OVHD Identifies the overhead product stream. For PARTIAL and MIXED condensers, or for columns without condensers, this stream is the vapor phase product. For BUBB, TFIXED and DTBB condensers with a single liquid phase (not including decanted free water), the OVHD keyword identifies the overhead liquid product. For two liquid phase condenser products, refer to Section 12.4, CHEMDIST Algorithm, for special handling. value An estimate of the overhead product in moles per time (default) or liquid volume or weight per time. This rate is required if it is not given on the BTMS keyword. sid value Identifies the bottom product stream. An estimate of the bottom product in moles per time (default) or liquid volume or weight per time. This rate is required if it is not given on the OVHD keyword. Identifies liquid or vapor side draws respectively. There is no limit to the number of draws permitted for all stages. sid

BTMS

LDRAW, VDRAW

sid

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segno The draw tray number. value The actual side draw rate unless the draw is declared as a variable on the VARY statement, in which case value is an estimate of the side draw rate. Variable streams allow specifying the rate on a molar (default),standard liquid volume, or weight per unit time basis (and on a gas volume basis for vapor side draws). For fixed streams, the IO algorithm supports rates in either molar or weight units. However, all other algorithms require the fixed stream rates on a molar basis, since the stream weight-rate is a function of the composition of the draw stream, which is unknown. TOTAL This is a total draw and value is an estimate for draw rate. Allowed only for Enhanced IO. WATER sid Identifies decanted free-water streams. This keyword is valid only for IO and SURE columns. segno The draw tray number, normally tray 1. SURE and Enhanced IO columns (with FREEWATER active) allow water decant on all trays. value The estimated water draw rate in moles per time (default) or liquid volume or weight per time.

Example: Stream OV and BT are the overheads and bottoms respectively, in an IO column. Stream LD1 and LD2 are liquid side draws from trays 4 and 6 respectively. The condenser decants water as stream H2O. The given flow rates are estimates for the OVHD and WATER rate, but are actual values (on a weight basis) for the LDRAW rates (unless varied on a VARY statement).
PROD OVHD= OV, 121, BTMS=BT, & LDRAW(WT)= LD1,4,100 / LD2,6,120, WATER= H2O, 1, 120

A similar CHEMDIST column would require the following additional two lines:
SPEC STREAM= LD1 RATE(WT) VALUE= 100.0 VARY DRAW= LD1

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Column Pseudo Products (optional)

TFLOW { NET(V or L) = sid, segno /..., TOTAL(V or L) = sid, segno /..., PA(V or L) = sid, segno1, segno2 /..., TSFEED=sid, TSLIQUID=sid, TSVAPOR=sid } (IO only)

The TFLOW statement allows the creation of pseudo streams equivalent to the internal column flows. These streams may be input to other PRO/II unit operations as desired; however, care must be used not to destroy the problem overall mass balance. Any number of TFLOW streams may be created.
NET The net vapor or liquid flow from one tray to the next. For example, NET(L) specifies the pseudo stream to be the liquid leaving tray segno, not including product or pump around draws. The total vapor or liquid flow leaving a tray, including product and pump around draws. The liquid or vapor draw to a pump around. segno1 is the draw tray number, and segno2 is the return tray. Internal thermosiphon reboiler streams are available with the IO and Enhanced IO algorithms only. See Section 12.2, IO Algorithm and Section 12.6, Enhanced IO Algorithm.

TOTAL PA TSFEED, TSLIQUID, TSVAPOR

Example: Set pseudo stream 21 equivalent to the net liquid flow from tray 3. Set pseudo stream 22 equivalent to the pump around draw from tray 5 (returning eventually to tray 4). Set pseudo stream 23 equivalent to the thermosiphon reboiler feed.
TFLOW NET(L)=21,3, PA(L)=22,5,4, TSFEED=23

Condenser Type (optional - not allowed in IO side strippers)

CONDENSER TYPE = PART or MIXED or BUBB { PRESSURE(upres)=value, TESTIMATE(utemp) = value,} or TYPE = TFIX, TEMPERATURE(utemp) = value, { PRESSURE(upres)=value, or TYPE = DTBB, DT(utemp) = value, { PRESSURE(upres)=value }

The purpose of the CONDENSER statement is to define the condenser type. Omit this statement for columns with no condenser. Columns with condensers must have a heater/cooler defined for tray 1 (using a DUTY statement).

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TYPE PRESSURE TEMP DT

Defines the condenser type. PRO/II software supports five different condenser types as illustrated in Figure 12.1-2. Defines the condenser (tray 1) pressure. This is equivalent to setting the pressure for tray 1 on the PRESSURE statement. Defines the condenser temperature for a TFIX condenser. Defines the condenser temperature for a DTBB condenser. The resulting temperature will be below the bubble point temperature by that number of degrees. Estimates the temperature for equilibrium condensers (PART, MIXED or BUBB). This optional entry is very rarely required when an initial estimate generator is used. It is equivalent to setting the temperature for tray 1 on the TEMPERATURE statement.

TESTIMATE

The following discussion assumes there is only one-liquid phase in the condenser, or that the second liquid phase consists of decantable free-water. For two-liquid phase condensers, refer to Section 12.3 for a discussion of the SURE algorithm, or Section 12.4 for the CHEMDIST algorithm.

Figure 12.1-2: Condenser Types

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A PARTIAL condenser does not completely condense all the fluid to a liquid state. Some vapor overhead remains uncondensed, is drawn off. All the liquid goes back into the column as reflux to the first tray below the condenser. Refer to Figure 12.1-2. The MIXED condenser type operates in the same manner as the PARTIAL condenser, but also allows a separate draw of some of the condensed liquid. The remaining liquid goes back into the column as reflux to the first tray below the condenser. See Figure 12.1-2. The BUBBLE, TFIXED, and DTBB condensers cool all the fluid to a liquid state. They all allow drawing off part of the liquid. Remaining liquid is refluxed back to the column. The BUBBLE condenser cools the fluid to the bubble point temperature. The TFIXED condenser cools the liquid to a specified temperature below the bubble point. The DTBB condenser cools the liquid to a specified amount of sub-cooling (i.e., DT). Example: The condenser is at bubble point at a pressure of 200 kPa.
CONDENSER TYPE=BUBB, PRESSURE(KPA)=200

Condenser, Reboiler, Side Heater/Coolers (optional)

DUTY idno, segno, value {, name} / ...

The DUTY statement specifies the duties for all side heaters, side coolers, condensers, reboilers, and pump-arounds. An unlimited number of duties may be defined, and multiple duties may be supplied on a single statement. Earlier versions of PRO/II software and PROCESS used a HEAT statement. HEAT and DUTY are synonymous. DUTY is preferred to maintain consistency with other PRO/II keyword conventions.
idno Heater/cooler DUTY identification number. The idno is an integer that permits the user to identify the duty elsewhere in the input file. Although the ID numbers do not need to appear in consecutive order, all the numbers from 1 to nd must be used. (nd is the total number of duties.) The stage on which the heater/cooler DUTY exists. Table 12.1-2 shows the stage number for some special cases. Pumparound duties directly affect the equilibrium conditions of the return stage, so each segno must represent the return tray.

segno

Table 12.1-2: Heater Tray Numbers Condenser Reboiler Pump-arounds 1 n (last tray) tno2 (return tray)

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value

The duty in millions of energy per time units. A negative value indicates a cooling duty. The supplied value is constant unless another input structure redefines it. A duty may be redefined by: - a specification variable on VARY statement. - a pump-around on a PA statement. - an attached heat exchanger. Heater/Cooler name. The name is a twelve character string that permits the user to identify the heater/cooler elsewhere in the input file.

name

Example: A column has a condenser placed on tray 1, a heater on tray 10, and a reboiler on tray 21. The condenser and reboiler duties are variables on VARY statements. These duties do not require estimated values. The side heater has a fixed value of 6.0 million energy/time units.
DUTY 1, 1 / 2, 10, 6.0 / 3, 21 VARY DUTY = 1, 3

Reboiler (optional)
REBOILER TYPE=KETTLE or THERMOSIPHON, BAFFLE=NO or YES, or {RATE(M or WT or LV)=value LFRAC(M or WT or LV)=value or VFRAC(M or WT or LV)=value or TEMP(utemp)=value or DT(utemp)=value,} {LFEST=value, VFEST=value, RTEST=value}

The REBOILER statement declares the reboiler type, including thermosiphon reboilers with or without baffles, and kettle reboilers. Each column allows only one reboiler. The reboiler requires a heater (defined by a DUTY statement) on the bottom stage of the column. The REBOILER does not allow a pump-around to or from the reboiler stage.
TYPE Defines the reboiler type. PRO/II software supports two reboiler types: KETTLE (a once-through thermosiphon). This is the default type. THERMOSIPHON Only the IO and Enhanced IO algorithms allow this type of reboiler. Not allowed by merged columns and side strippers. Thermosiphon reboilers may be configures with or without a baffle.

Chapter 12.1

COLUMN INPUT 340

Figure 12.1-3: Thermosiphon Reboiler, BAFFLE=NO BAFFLE Defines the presence or absence of a bottoms baffle. Choose BAFFLE = NO to model a reboiler without a bottoms baffle. This is the default. The reboiler return liquid flows (up) to the bottoms sump, where vapor separates and moves up the column. Due to the separation of the vapor in the bottoms sump, the composition of the bottoms product is different from the composition of the reboiler sump liquid. One name for this model is preferential thermosiphon. Refer to Figure 12.1-3. Select YES to include a baffle that effectively divides the bottom tray of the column into the bottoms sump and the reboiler sump (stage N-1). The bottoms sump and reboiler sump are side by side, with the level of liquid in the reboiler sump slightly lower. Liquid down-flow from the tray above feeds both sumps. After the bottoms sump fills, some liquid spills over the baffle into the reboiler sump. For all practical purposes, the pressure at the surface of both sumps is the same, even though there is a small static head difference. The vapor leaving both sumps is practically zero, so the bottoms product is identical to the reboiler liquid phase product, RL. This type is a circulating thermosiphon. Refer to Figure 12.1-4. RF, RL, and RV are the reboiler feed, liquid flow, and vapor flow, respectively. Both cases adiabatically flash the reboiler return fluid at the reboiler exit nozzle using sump pressure.

Chapter 12.1

COLUMN INPUT 341

Figure 12.1-4. Thermosiphon Reboiler, BAFFLE=YES

Note 1: A thermosiphon reboiler counts as two theoretical stages; one for the reboiler return, the other for the bottom sump (bottoms product stage). See Figure 12.1-4. Note 2: This manual makes a distinction between the words stage and tray. The model of the reboiler return stage is a non-adiabatic flash of stream Rf, not as a tray. The heat input is simply the reboiler duty. By analogy, the model for the reboiler sump stage is a mixer followed by an adiabatic flash. The mixer combines the spill-over from the bottoms sump, Lo, with the liquid down-flow from the tray above. The flash accounts for any changes in equilibrium due to the mixing of two streams at potentially different temperatures and compositions. For the baffled case, the reboiler sump does not count as an additional theoretical stage.
RATE The recirculation rate of the thermosiphon reboiler on a mole (M-default), weight (WT), or standard liquid volume (LV) basis. The liquid fraction of the return stream from the thermosiphon reboiler. Users may supply this value on a mole (M-default), weight (WT), or standard liquid volume (LV) basis. The liquid fraction defaults to 0.5 when this keyword is present with no supplied argument value.

LFRAC

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VFRAC

The vapor fraction of the return stream from the thermosiphon reboiler. Users may supply this value on a mole (M-default), weight (WT), standard liquid volume (LV), or standard vapor volume (GV) basis. The reboiler temperature. The increase in temperature in the thermosiphon reboiler. The estimate of the reboiler liquid product to reboiler feed ratio on a mole (M-default), weight (WT), or standard liquid volume (LV) basis. The estimate of the reboiler vapor product to reboiler feed ratio on a mole (M-default), weight (WT), standard liquid volume (LV), or standard vapor volume (GV) basis. The estimate of the molar feed flow rate to the reboiler.

TEMP DT LFEST VFEST

RTEST

Column Heat Loss/Gain (optional)

QSPEC(uduty) = segno, value / ... or QCOLUMN QCOND(uduty) = value, QREBO(uduty) = value, QCOL(uduty) = value or QTRAY(uduty) = value (Duty value is in millions of energy/time units.)

Use a QSPEC or QCOLUMN statement to define column heat losses or gains on each tray or segment. The purpose of this feature is to simulate heat leakage (in or out) between the column and the ambient surroundings. An example is the leakage that occurs at an air fractionation plant. This differs from the DUTY statement in two important ways. First, the heat transfer specified on the QSPEC or QCOLUMN statements covers a range of stages. Second, the column algorithm may vary heat transfer values on DUTY statements using VARY statements. QSPEC and QCOLUMN data remain constant, since VARY statements do not allow them.
QSPEC The heat loss (negative), or heat gain (positive) for each individual tray. The loss/gain must be given for the top and bottom trays. The individual loss/gain for trays not defined are determined by linear interpolation using the data given for the nearest tray above and below the tray in question. Thus, the minimum data necessary is the duty for the top and bottom tray. The heat loss/gain for the condenser (tray 1). The heat loss/gain for the reboiler (tray N). This is the total heat loss/gain for the column (excluding the condenser

QCOND QREBO QCOL

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COLUMN INPUT 343

and reboiler if their respective heat loss/gain is specified). The heat loss/gain for each tray is computed as (QCOL/NTRAYS), where NTRAYS is the number of trays in the column, excluding the condenser and reboiler if QCOND and QREBO are specified. QTRAY The heat loss/gain for each tray.

Pump-arounds and Bypasses (optional)

Not available with CHEMDIST. Requires at least one of RATE, LFRAC, TEMP, DT, or (for SURE algorithm) TOTAL.
PA FROM = tno1, TO = tno2, { PRESSURE(upres) = value, PHASE = L or V,} and RATE(M or WT or LV) = value or TOTAL (SURE, Enhanced IO, and RATEFRAC ) and/or LFRAC(M or WT or LV) = value (not available for RATEFRAC ) or TEMP(utemp) = value or DT(utemp) = value

Each PA statement defines one column pump-around or bypass. An unlimited number of pump-arounds may be used. The pump-around may or may not be associated with a heater/cooler. If there is a heater/cooler, it must be placed on the pump-around return tray and be defined on the DUTY statement. The pumparound may not be associated with a defined REBOILER. When a mixed phase pump-around returns to the column, both the liquid and the vapor are fed to the return tray. The liquid and vapor in the pump-around return are fully mixed with the liquid and vapor on the tray.
FROM TO PHASE PRESSURE RATE LFRAC TEMP or DT TOTAL The source tray for the pump-around. The return tray for the pump-around. Identifies the pump-around draw as coming from the liquid (L default) or vapor (V) phase. The pressure of the return stream. The rate of the pump-around stream. The liquid fraction on a mole (M - default), weight (WT), or standard liquid volume (LV) basis. Defines the return stream temperature. TEMP is the return stream temperature. A positive value of DT represents a temperature drop. A negative value of DT represents a temperature gain. Available for the SURE, Enhanced IO and RATEFRAC algorithms only. When the TOTAL keyword is present, the total tray liquid or

Chapter 12.1

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vapor is pumped around. Total liquid pump-arounds may only pump down the column. Total vapor pump-arounds may only go up the column.

Example: A pump-around has a standard liquid rate of 5000 barrels per hour. It flows from tray 8 to tray 6. The column should calculate the cooling duty needed to satisfy the process requirements.
PA FROM=8, TO=6, RATE(BBL/HR)=5000 DUTY ... / 3, 6 /... VARY DUTY= 3, ...

Tray Pressure (required)

PRESSURE(upres) segno, value / .... or PSPEC PTOP(upres) = value, DPCOL(upres) = 0.0 or DPTRAY(upres) = value

Use either a PRESSURE or a PSPEC statement to define the column pressure profile. The column algorithms usually do not vary these pressures. Users may change them by using features external to the column. These include CASESTUDIES, INTERACTIVE features, and CONTROLLER, MVC, and OPTIMIZER unit operations.
PRESSURE Use this statement to enter pressures for individual trays or stages in a packed section. The top and bottom trays require supplied pressures. As an alternative, specify the condenser pressure (on tray 1) using a CONDENSER statement. Entering data for other trays is optional. The column determines the pressures of omitted trays by linear interpolation, using data given for the nearest trays above and below. Minimum required data are the pressures for trays 1 and N, where N is the bottom tray or reboiler. For a thermosiphon reboiler, the reboiler return-stage pressure (if not explicitly input) defaults to the pressure of the bottoms sump (bottoms product stage). Note that the actual bottoms product stream pressure will be at a higher pressure because the static head of liquid in the sump causes the true bottoms product stream to be sub-cooled. The segment number (a tray, or stage of a packed section). This is the pressure assigned to the segment. The top pressure and either DPCOL or DPTRAY. PRO/II software fills in the pressure profile linearly, so the pressure drop is the same on all trays. The pressure at the top of the column. For columns with a condenser, PTOP is the tray 2 pressure if the CONDENSER statement defines the condenser pressure (tray 1). The pressure drop across the column. If a REBOILER statement declares a thermosiphon reboiler, this entry sets the pressure drop for

segno value PSPEC

PTOP

DPCOL

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COLUMN INPUT 345

the column so the pressure difference between stage 1 and the bottoms product stage (stage N-1) is equal to the DPCOL entry. or DPTRAY The pressure drop per tray throughout the column. DP is an alias for this keyword.

Example: The condenser has a pressure of 200 kPa, the top of the column has a pressure of 230 kPa, and the bottom (at tray 20) has a pressure of 280Pa. The following sample code shows three ways to specify this profile.
PRESSURE(KPA) 1, 200 / 2, 230 / 20, 280 or PSPEC PTOP(KPA) = 230, DPCOL(KPA) = 5 0 COND ..., PRESSURE(KPA) = 200 or PSPEC PTOP(KPA) = 230, DPTRAY(KPA) = 2.777778 COND ..., PRESSURE(KPA) = 200

Several of the column algorithms are able to modify the pressure profile during their convergence calculations. To do this, the simulation must satisfy these conditions: The column performs tray sizing or tray rating calculations. At least one TSIZE or TRATE statement includes the DPCALC keyword.

See Section 12.7, Column Hydraulics, for more information.

Initial Estimate Generator (optional)

ESTIMATE MODEL = SIMPLE or CONVENTIONAL or REFINING or CHEM { CTEMP(utemp) = value, TTEMP(utemp) = value, BTEMP(utemp) = value, RTEMP(utemp) = value,} RRATIO( LD or L1 or L2 or LF) = 3.0 (varies with algorithm) or REFLUX(L or L1 or L2) = value or ESTIMATE MODEL= SIMPLE or ESTIMATE MODEL= {BUBBLE or LINEAR} (for LLEX) (for BATCHFRAC)

Columns require temperature estimates and either vapor or liquid molar flow rate estimates to initiate the iterative calculations. The built-in Initial Estimate Generator can calculate these data. Alternatively, the user may supply the estimates as input data.
The IEG does not change temperatures supplied on the TEMPERATURE statement. The IEG will change CTEMP, TTEMP etc., supplied on the ESTIMATE statement.

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MODEL

Specifies the method for estimating initial temperature and vapor profiles. SIMPLE Calculates vapor rates from simple mass balance. Estimating the product compositions and determining the bubble points or dew points, as appropriate, determines the temperatures. CONV Uses the Fenske shortcut model for conventional columns. Performs flashes for absorbers / strippers. This is the recommended method for most distillation problems. Uses the Fenske shortcut model for multi-product separations normally found in refinery heavy-ends units. Uses a multi-flash technique to bring the profiles closer to the final solution before the column algorithm takes over. This is the recommended method for difficult, highly nonideal distillation problems. The major drawback is that it is CPU intensive.

REFIN CHEM

CTEMP TTEMP BTEMP

The condenser temperature estimate. The top tray temperature estimate. This is tray 1 if the column does not have a condenser. It is tray 2 if the column has a condenser. The bottom-tray temperature estimate. If the column has a reboiler or a DUTY assigned to the last tray, then BTEMP is the estimate for the next-to-last tray. Otherwise, BTEMP is the estimate for the last tray. The reboiler temperature estimate. The estimated reflux rate in moles per unit time. The default is zero. The estimated reflux ratio. Entering keyword RRATIO with no value sets the total liquid-to-distillate ratio to a value of 3.0. The qualifiers specify the liquid phases to include in the reflex or ratio specification: L (or LD = total liquid-to-distillate ratio, the default), L1 (light liquid sub-phase-to-distillate ratio), L2 (heavy liquid sub-phase-to-distillate ratio, usually water decant) and LF (total liquid to feed ratio). Valid qualifiers differ in the different column algorithms. IO, Enhanced IO, ChemDist , and RATEFRAC accept only L (alias LD). Sure and ChemDist accept L (alias LD), L1, L2, and LF.

RTEMP REFLUX or RATIO (L,L1,L2,LF)

Example: Use the CHEM model with a reflux estimate of 1.0 to initialize the column profiles.
ESTIMATE MODEL=CHEM, RRATIO=1.0

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User-supplied Profile Estimates (optional)

{TEMPERATURE(utemp) segno, value/...,} {VAPOR( M or WT or LV or GV ) segno, value /...,} {LIQUID( L or L1 or L2, M or LV or WT ) segno, value/...,} {CESTIMATE( L or L1 or L2 or V ) segno, x1, x2,... /...} {FREEWATER segno, value/...}

The PRO/II column algorithms have approached the level of sophistication where virtually no user-supplied initial estimates are required to achieve column solution. There are two cases where providing column profiles could be beneficial: Highly non-ideal systems may require a better starting point than is possible by conventional initial estimate generators. Once a model has converged, subsequent runs with only minor changes will require less CPU time if given accurate temperature and vapor profiles. This may be a worthwhile effort for large columns. PRO/II software generates the keywords to input these converged profiles when the input includes either:
DBASE DATA = PROFILE option in the General Data category, or PRINT PROFILE = FINAL option in the Column Unit. The PRO/II Graphical User Interface supports the PRINT PROFILE option under the Column Convergence window.

TEMPERATURE(utemp) segno, value /..., This statement provides temperature estimates for individual trays (or stages in a packed section). PRO/II software linearly interpolates the initial temperature for trays not estimated. When an ESTIMATE statement is used, the tray temperatures given on the TEMPERATURE statement overwrite the estimated values only on the trays specified on the TEMPERATURE statement.
segno value The segment number (a tray, or stage of a packed section). This is the temperature estimate assigned to the segment.

Problems may arise when user estimates for temperature and for vapor or liquid flows overwrite the IEG values. This is most apparent for restarts.

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VAPOR(M or WT or LV or GV) segno, value/..., This optional statement provides estimates of the net vapor rate for individual trays (or stages in a packed section). The estimate values should exclude vapor draws and pump-arounds. Qualifiers allow supplying rate estimates as moles (default), weight, liquid volume, or gas volume per unit of time. PRO/II software considers the vapor flow rate from tray 1 to be the overhead rate, even if the overhead is liquid. PRO/II software assumes constant molar vapor flow rate for trays not estimated. Flows are adjusted for heater/cooler duties, feeds and draws. When an ESTIMATE statement is present, the vapor flow rates on the VAPOR statement overwrite the estimated values only on the trays supplied on the VAPOR statement. LIQUID(L, M or LV or WT) segno, value/... (for IO, Enhanced IO RATEFRAC ) LIQUID(L or L1 or L2, M or LV or WT) segno, value/..., (CHEMDIST, SURE) The LIQUID statement provides estimates of the net liquid rate for individual trays (or stages in packed sections). These net estimates exclude liquid draws and pump-arounds. Qualifiers M, WT, and LV allow rate estimates on a molar (default), weight, or liquid volume per unit time basis. It is typical to supply either the VAPOR or the LIQUID statement, not both. PRO/II software determines the other by mass balance. When also using an ESTIMATE statement, the liquid flow rates on the LIQUID statement overwrite the estimated values only on the trays supplied by the LIQUID statement.. When two liquid phases are expected, PRO/II software allows liquid profile estimates for each phase (L1 and L2). However, it is generally recommended that the bulk (L) phase be estimated instead. Note that if an estimate for phase L1 is given, an estimate for the L2 phase must also be given. PRO/II software can then perform the liquid phase split. Note that two-liquid-phase trays are supported by CHEMDIST and SURE only. Automatic Scaling of Vapor and Liquid Traffic When rate estimates are given for all of the column product flow rates, liquid and vapor traffic estimates are scaled to match the normalized column product rate estimates. For absorbers, the vapor profile is scaled by the ratio of the normalized overhead product flow rate and the estimate of vapor from tray 1 provided by the user. For distillation columns, the vapor profile is scaled based on a mass balance around the condenser using the normalized product rates. The normalized product rates and reflux ratio estimate are used to determine the vapor entering the condenser (i.e. leaving tray 2), and the users vapor profile is scaled to match this tray 2 vapor rate. The liquid profile is scaled to match the normalized bottoms product flow rate.

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Additional Estimate Options FREEWATER segno, value /...,

(for Enhanced IO)

The user can estimate the ratio of free water on a given tray to water with hydrocarbon phase. Use the FREEWATER statement to provide these estimates. CESTIMATE(L or V) segno, x1, x2, ... /... (for IO and Enhanced IO) CESTIMATE(L or L1 or L2 or V) segno, x1, x2,... /... (CHEMDIST and SURE) The CESTI statement supplies composition estimates for individual trays (or stages in a packed section). The purpose is to provide a closer starting point for column algorithms for highly non-ideal and difficult to solve distillation problems. Very few problems require this level of estimation to achieve solution. xi The mole fraction of component i on segment segno in the liquid phase (L) or vapor phase(V). When two liquid phases are present, composition estimates may be made either for the bulk liquid (L) or for both of the liquid sub phases (L1 and L2).

Example: Estimate the vapor and temperature profiles in a column. TEMP 1, 100 / 2, 140 / 15, 250/ 21, 330

VAPOR 2, 420 /15, 420 / 16,380 / 21, 450

Performance Specifications (Usually required)

SPEC({CHANGE}) <primary>, <property 1>, part 1 (required) <operator>, part 2 (optional) <reference>, <property 2>, part 3 (conditional) VALUE=value, part 4 (required) {<tolerance>} part 5 (optional) Each SPECIFICATION statement defines a single performance specification on a product, an internal stream, a heater, or on some other operating parameter. Section 10.4 describes the format and options of this statement. One additional feature - the CHANGE qualifier - is available in PRO/II distillation columns. CHANGE The presence of this qualifier designates that the column ignores this specification until the user interactively activates it. See Section 18.3 - Interactive Execution.

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To reconcile the number of SPEC's and VARY's, especially in merged columns, the IO algorithm processes the main column and all attached side strippers and side rectifiers as a single input block.

Usage Guidelines
The column input processing ensures that the degrees of freedom in the column always are balanced when the number of SPEC statements equals the number of variables declared on VARY statements. Consider the basic PRO/II column with no SPEC or VARY statements. In Table 12.1-3, attributes designated fixed are invariant parameters defined through user input. PRO/II software adjusts the values of attributes designated by vary to satisfy the conditions imposed by the attributes fixed by user input.

Table 12.1-3 Attributes of COLUMNS with no SPEC or VARY statements OVHD or BTMS rates LDRAW or VDRAW rates LDRAW or VDRAW with TOTAL DUTY duties FEED rates tray TEMP 1 tray PRESSURE VAPOR rates LIQUID rates WATER rates product property tray vapor or liquid properties
1

vary fixed vary fixed fixed vary fixed vary vary vary vary vary

May not be varied internally

Each column attribute specified by a SPEC statement requires one of the fixed attributes to vary. For example, consider a conventional column with two products, a reboiler and a condenser. The user wants to specify the reflux ratio and overhead rate. Notice in Table 12.1-3 that the LIQUID (reflux) rate and OVHD rate both vary. Specifying them on SPEC statements fixes their values. As a consequence, too many attributes now are fixed, and too few attributes can vary. The degrees of freedom are out of balance. To balance the available degrees of freedom, two fixed attributes must be allowed to vary. Now note (from Table 12.1-3) that the condenser and reboiler

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duties initially were fixed. Declaring them on a VARY statement allows them to vary, and balances the degrees of freedom. IO columns with side strippers balance the degrees of freedom across the entire system of columns. Each column or side stripper may have an unequal number of SPECs and VARYs, but the sum of the SPECs and VARYs for the merged column system (main fractionator and side columns solved simultaneously) must be equal. Stage pressures normally do not vary. Only duties, draw rates, (for both LDRAW and VDRAW) and FEED rates may vary. It is possible to modify these restrictions in some instances. In columns that perform tray sizing or tray rating calculations, specifying the DPCALC option allows varying the pressure profile during convergence calculations. Refer to Section 12.7, Column Hydraulics, for further information.. Specifying a product stream property:
SPEC({CHANGE}) STREAM = sid, <property 1>, PHASE=T or L or V, WET or DRY, {<operator>, <reference>, <property 2>,} VALUE=value, {ATOL=value or RTOL=value}

Examples: Specify the product rate of stream OV at 5000 lb/hr.

SPEC STREAM=OV, RATE(LB/HR), VALUE=5000

Specify the product rate as a fraction of the sum of the feeds.

SPEC STREAM=OV, RATE(LB/HR), RATIO, REFFEED, VALUE=0.25

Specify the mass rate of stream OV components 1-3 equal to an amount calculated in a CALCULATOR:
SPEC STREAM=OV, RATE(LB/HR), COMP=1,3, RATIO, CALC=CAL1, & R(3), VALUE=1.0

Specify the average molecular weight of stream BT equal to 55.3.

SPEC STREAM=BT, MW, VALUE=53.3

Specify the ASTM D86 10% point at 126.2 F.

SPEC STREAM=1, D86(10, F), VALUE=126.2

Specifying an internal stream property:

SPEC({CHANGE}) <property 1>, PHASE = L or V, TRAY = segno, WET or DRY, {<operator>, <reference>, <property 2>,} VALUE=value, {ATOL=value or RTOL=value}

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Examples: Specify a flow rate for the liquid that leaves tray 4, as twice stream FD on a mole (default) basis.
SPEC RATE, PHASE=L, TRAY=4, RATIO, STREAM=FD, VALUE=2.0

Specify a V/L ratio of 1.5 on tray 2.

SPEC RATE, PHASE=V, TRAY=2, RATIO, PHASE=L, VALUE= 1.5

Specify a temperature on tray 2.

SPEC TEMP, TRAY= 2, VALUE= 150.0

Specifying reflux or reflux ratio:

SPEC({CHANGE}) REFLUX(M or WT or LV or GV) or RATIO(M or W or LV or GV), REFLUX(M or WT or LV or GV), or RRATIO(M or W or LV or GV), and PHASE=L or L1 or L2 (for IO or SURE)

(for CHEMDIST)

{<operator>, <reference>, <property 2>,} VALUE=value, {ATOL=value or RTOL=value}

Examples: Specify a reflux ratio of 2.

SPEC RRATIO, VALUE= 2.0

Specify a reflux on a liquid volume basis as determined in CALCULATOR CAL1.

SPEC REFLUX(LV), RATIO, CALC= CAL1, R(1), VALUE=1.0

Specifying a heater/cooler duty:

SPEC({CHANGE}) DUTY(idno, uduty), {<operator>, <reference>, <property 2>,} VALUE=value, {ATOL=value or RTOL=value}

Example: Specify heater duty 2 as minus the value of FLASH drum F1. Note that DUTY must be a variable on the VARY statement.
SPEC DUTY(2), RATIO, DUTY, FLASH= F1, VALUE= -1.0 VARY DUTY= 2

Specification Variables (one for each SPECIFICATION statement)

VARY DUTY=idno,..., DNAME = name,..., DRAW=sid,..., FEED=sid,...

Exactly one specification variable must be given for each SPECIFICATION statement in the column (or column/side stripper system with IO). They may all be given on the same VARY statement.

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DUTY DNAME DRAW FEED

Allows the duty of a heater (corresponding to idno on the DUTY statement) to vary. Allows the duty of a heater (corresponding to name on the DUTY statement) to vary. Allows the rate of draw stream sid (given as an LDRAW or VDRAW on the PROD statement) to vary. Allows the mole rate of feed stream sid to vary without changing the composition or thermal state.

Example: Vary heater duties 1 and 3 and draw stream DR1 in a column.
VARY DUTY= 1,3, DRAW= DR1

Tray Efficiencies (optional)

The purpose of tray efficiency calculations is to reduce the fractionation effectiveness of individual trays. PRO/II software allows specifying average Tray efficiencies on TEFF statements and individual component tray efficiencies on CEFF statements. The EFACTOR statement provides an overall efficiency scaling factor that often is convenient as a control variable for an external controller. Tray efficiencies are not the same as overall efficiencies. The SURE and LLEX algorithms do not allow any efficiency input values. The RATEFRAC algorithm allows Vaporization and Murphree efficiencies, but only on equilibrium stages. Since rate-based (nonequilibrium) segments represent actual stages, user-supplied efficiency values are meaningless for them.

TEFF( MURPHREE or EQUILIBRIUM or VAPORIZATION ) segno, value /... CEFF( MURPHREE or EQUILIBRIUM or VAPORIZATION ) segno, i, value /... EFACTOR value

PRO/II software supports three formulations for tray efficiency. For a presentation of the efficiency equations, refer to the topic Column Tray Efficiency Calculations in the PRO/II Reference Manual, Volume II, chapter 5. Murphree Tray Efficiency

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The IO and Enhanced IO algorithms support Murphree tray efficiency. The RATEFRAC model allows it only for equilibrium segments.

Vaporization Tray Efficiency The IO, Enhanced IO, LLEX, and CHEMDIST algorithms support vaporization efficiencies. The RATEFRAC model allows it only for equilibrium segments. For LLEX columns, the vaporization efficiencies change the distribution between the liquid phases. Equilibrium Tray Efficiency Only the IO and Enhanced IO algorithms support equilibrium tray efficiency. However, these algorithms also allow the simultaneous use of both equilibrium and vaporization efficiencies. The expression that governs this is:

K ieff = K ieq 1.0 * Eieq + 1.0 * Eivap ,n ,n ,n ,n

Efficiency Guidelines

((

eq. 12.1-4

Condenser and reboiler trays automatically have efficiencies equal to one regardless of the value specified by the user. Murphree efficiencies can be greater than 1.0 for a given component or group of components. When the efficiency is not equal to 1.0, by definition, the affected phases are not in phase equilibrium. This includes the vapor phase (Murphree efficiency) or vapor and liquid phases (equilibrium and vaporization efficiencies). This often causes inconsistencies in the output report.

For columns without condensers, the overhead vapor is not at dew point. Depending on what efficiencies are specified for which components, the overhead may be superheated or in the two-phase region. A column with a condenser will cause the HCURVE unit operation to generate a condensing curve that does not match the column operating conditions. This is because HCURVE performs a series of equilibrium flash calculations to generate a condensing curve, while the tray 2 vapor is not in equilibrium. Products from trays where the equilibrium or vaporization efficiency is not equal to 1.0 will not be at dew point or bubble point.

It is the responsibility of the user to account for these inconsistencies.

TEFF The efficiency, given as a fraction, for all components on tray segno. The column interpolates supplied efficiency data to compute the efficiency for all trays that are missing data. Trays not bracketed by

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tno values have an efficiency of 1.0. Condensers and reboilers always use an efficiency of 1.0. MURPHREE EQUILIBRIUM Use Murphree tray efficiencies Use equilibrium tray efficiencies

VAPORIZATION Use vaporization tray efficiencies. CEFF The efficiency, given as a fraction, for component i on tray segno. The column interpolates the efficiency for all trays not given. Trays not bracketed by tno values have an efficiency of 1.0. Components not given have an efficiency of 1.0. Condensers and reboilers always use an efficiency of 1.0. When both TEFF and CEFF are given, the TEFF values are set first. Then, the CEFF values override the TEFF values on an individual basis. EFACTOR This value scales all of the efficiencies uniformly, excluding the reboiler and condenser trays. Note: if vaporization and equilibrium efficiencies both are given, only equilibrium efficiencies are scaled. This feature is most commonly used as a variable in a controller unit operation to adjust column performance to match plant data.

Example: Set the Murphree Tray efficiency at 0.95 for all components from trays 2 through 9. Overwrite the efficiency for component 6 to be 0.7. Scale the efficiencies by factor of 0.95.
TEFF(MURPHREE) 2,0.95/9,0.95 CEFF(MURPHREE) 2,6,0.7/9,6,0.7 EFACTOR 0.95

Performing Homotopy Analysis (optional)

HOMOTOPY SPECIFICATION = specno, INITIAL = value, ITERATIONS = 10, HVARYFLAG = {0, 1}

Homotopy analysis helps users solve specifications that pose convergence problems by giving the user an option to solve the problem with an initial value for the specification, and then automatically move to the desired final value in a set number of steps. The homotopy option itself uses two entries, the initial value of the specification and the number of increments in moving from the initial value to the final value. However, the final value is entered as part of the specification (SPEC) and is not repeated in the homotopy option. In a flowsheet without recycle loops or controllers, columns use homotopy when they execute the first (and only) time. If a column is in a recycle loop, and the recycle does not change the final set point of the specification, then the column uses homotopy the first time it executes. In subsequent passes, the column uses homotopy only if it did not converge to the user-specified final

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specification in the previous pass. In such cases, homotopy starts with the last set point, which the column was attempting to solve. When a column is in a control loop that varies the final value of the specification, and if HVARYFLAG=0, the column solves for the latest specification value directly. If HVARYFLAG=1, homotopy starts with the last set point the column solved for. The homotopy option is available for all column algorithms. The only printout options available are through the iteration history print level (PRINT ITER=...). It can be thought of as an automated case study with limited print options.
SPECIFICATION This entry requires a positive integer specification number. The specification number is based on the order of specifications listed for the column of interest, starting at 1. For merged columns, each column section requires its own homotopy statement, and should refer to the internal SPEC number for that section. There can be at most one homotopy statement for each internal SPEC. This entry requires a real number for the initial value of the SPEC variable, which is converged through homotopy. This entry requires a non-negative integer. This is the number of homotopy iterations used to achieve the final value of the SPEC. The presence of this flag (HVARYFLAG or HVARYFLAG=1) indicates that if the SPEC value stated on the corresponding SPEC statement is altered by another unit operation (typically a controller), then the homotopy iterations are carried out to satisfy the altered SPEC as well. In this case, the INITIAL value defaults to the last converged value. The number of ITERATIONS is the same as specified earlier. The default value for this flag is zero, which turns off the HVARYFLAG option.

INITIAL ITERATIONS

HVARYFLAG

Print Options (optional - ignored in side strippers)

PRINT ITER=NONE or PARTIAL or ESTIMATE or ALL PROPTABLES=BRIEF or PART or ALL, {RECOVERY,} {TEFF,} {TLOAD, DIAGRAM,} {PROFILE=NONE or ESTIMATE or ALL or FINAL} {COMPOSITIONS=M and/or WT,} { KVALUE,} {KEYL=i, j, KEYH=k, l,} {SUMMARY=WT or GV or LV} {, FRIDATA}

The PRINT statement selects the reports to include in the output. Note that, for the RATEFRAC model only, the RFPRINT statement provides many additional print options.

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COLUMN INPUT 357

ITER

Selects the level of intermediate output. For most COLUMNS, set ITER to NONE or PARTIAL which generates the least amount of output. If the column does not converge, use the ALL option to get additional data for determining corrective action. NONE Prints no intermediate results. PART Prints a brief iteration report containing the error sums. This is the default. ESTI Prints profiles at the conclusion of the initial estimate procedure and continues with the PART iteration report. ALL Prints profiles at the conclusion of each iteration. Selects the level of column property reports. BRIEF Prints basic column profile report including vapor and liquid flow rates, temperatures, pressures and duties. PART Includes all BRIEF output. Also reports molecular weight, actual densities and volumetric flow rate. ALL Includes all PART output. Also includes enthalpy flows and standard densities. Prints the percent recovery of each component in each product. Prints the tray efficiencies, and component-by-component tray efficiencies (if input) that are used to solve the column. Prints a special tray-loading summary. Vapor and liquid properties for a given tray print out on a single line. The report requires transport property methods to be declared in the Thermodynamic Data Category. The width of the report is 132 columns. Prints a line printer diagram of the column profiles, including tray-by-tray temperatures, pressures, and liquid and vapor mole rates. The diagram also displays feed rates, product rates, and heater/cooler duties at the tray location. The width of the report is 132 columns. Generates a keyword-compatible output of temperatures, pressures, tray flows, and compositions. These profiles can be moved directly from the output file to the keyword input file to provide initial estimates for subsequent runs. NONE Generates no profiles. The default. ESTI Generates profiles at the conclusion of the initial estimate procedure. ALL Generates profiles at the end of each iteration. FINAL Generates profiles at the end of the last iteration.

PROPTABLES

RECOVERY TEFF TLOAD

DIAGRAM

PROFILE

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COMPOSITIONS

Selects a tray-by-tray composition report on any of the following bases: mole (M), weight (WT), standard liquid volume (LV), and standard gas volume (GV). Choosing more than one basis generates additional reports of tray-bytray composition tables using all the selected bases. This option always generates a summary report on a molar basis. Specifying one of the arguments produces an additional summary on a weight (WT), liquid volume (LV), or gas volume (GV) basis. Reports K-values for each component on each tray. These two entries define a range of light key components and heavy key components for additional tray printout. The beginning and ending component numbers for the light key and the heavy key are entered respectively. A report for a single component is possible. Simply enter the (starting) component number and omit the ending component number. Presence of this key word generates a report of the column in an xml file. The generated file can be read by the FRI program (a third-party product). The file also may be imported into the KGTower program. A separate file is generated for each column that includes the FRIDATA print option. The file name is generated as simname_colID.xml, where simname is the name of the simulation, and colID is the identifier of the column that generates the xml file.

SUMMARY

KVALUE KEYL, KEYH

FRIDATA

Plotting Results (optional)

PLOT { PROFILE,} { XCOMP=i, j / k, l /...,} { YCOMP=m, n / o, p/...,} { LOG,} { SFACTOR }

The statement generates selected plots of column data. Additionally, when KEYL and KEYH appear on the PRINT statement, the plots will include the separation factors. This helps in verifying the feed tray location.
PROFILE XCOMP YCOMP LOG Plots the tray temperature, liquid, and vapor flow. Plots the sum of liquid mole fractions for components i through j versus tray numbers. Plots the sum of vapor mole fractions for components m through n versus tray numbers. Modifies XCOMP and YCOMP to plot the logarithms of the compositions.

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SFACTOR

Plots the separation factors. This requires the KEYL and KEYH entries on the PRINT statement.

Defining Column Parameters (optional - Section 10.5)

DEFINE <property> AS <reference 1>, <property 1>, {<operator>, value or <reference 2>, <property 2>}

The DEFINE statement and its usage are fully documented in Section 10.5. Table 12.1-4 lists the column attributes that are available to the DEFINE feature.
Table 12.1-4 Valid COLUMN DEFINE Properties DUTY(i) PTOP PCOND DP DPCOL EFACTOR TEFF TSRATE QCOL QCOND Heater/cooler duty Top tray pressure Condenser pressure Pressure drop per tray Column pressure drop Tray efficiency factor Tray efficiency Reboiler rate Total column heat leak Condenser heat leak TSVFRAC TSLFRAC TSTEMP TSDT PARATE PATEMP 1 PRODUCT QREBO QTRAY Reboiler vapor fraction Reboiler liquid fraction Reboiler temperature Reboiler temperature increase Pumparound rate Pumparound temperature Product rate Reboiler heat leak Heat leak per tray

1 Available only for the OVHD, BTMS, and WATER product streams.

Example: DEFINE the condenser pressure as the pressure in FLASH F1. DEFINE the pressure drop across the condenser as 5 pressure units. DEFINE the tray pressure drop as CALCULATOR CAL1, result R(3). DEFINE the flow rate of the overhead product OV1 to be equal to a calculator result R(4).
DEFINE PCOND AS FLASH=F1, PRESSURE DEFINE PTOP AS FLASH=F1, PRESSURE, PLUS, 5.0 DEFINE DP AS CALC=CAL1, R(3) DEFINE PRODUCT=OV1 AS CALC=CAL1, R(4)

Chapter 12.1

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Column Hydraulics Calculations (Section 12.7)

Column Hydraulics include tray sizing, tray rating, packed column sizing, and packed column rating calculations. They are optional for all column algorithms that support them. However, the RATEFRAC algorithm does not perform rate-based calculations unless hydraulics calculations are specified. Section 12.7, Column Hydraulics, provides a discussion of these features. RATEFRAC routine hydraulic calculations, and their involvement with ratebased calculations, also are fully discussed there.

Tolerances (optional)
TOLERANCE EQUILBRIUM=0.001, ENTHALPY=0.001, COMP = 0.001 (for SURE and CHEMDIST) KVALUE = 0.001 (for IO)

CHEMDIST checks the MAXIMUM error of each equation type against the tolerance. For example, specifying a tolerance of 0.001 for the components ensures the maximum error on any tray for any component is less than 0.001 (when converged). The mass balance and enthalpy balance equations should be straightforward. The VLE equation check for CHEMDIST is not the same as for SURE and IO. CHEMDIST does not use the bubble point equation ( Kx - 1= 0). Rather, it checks (Kx y = 0) for each component on each tray. CHEMDIST does use the VLE equation error in the convergence check in the following situations: both mole fractions, (x(i) and y(i), drop below 1E-12, the K-value is less than 1e-25 or greater than 1e+25, or the difference between x and y is greater than machine precision, as in: (((x+y)-x) .EQ. 0.0 or ((x+y) - y) .EQ. 0.0). The column tolerances may significantly affect the final solution. Usually, the default tolerances result in sufficient accuracy without incurring unreasonable CPU overhead. In the following cases, it may be necessary to tighten the tolerance: 1. The COLUMN is in a calculation loop such as in a recycle or controller loop. The external loop in unable to converge because of inconsistent derivatives coming from the COLUMN. 2 The COLUMN converges very slowly, and the last converged iteration is only marginally superior to the previous iteration. With this type of asymptotic convergence pattern, a number of additional steps may result in a significant departure from the converged iteration. Normally in this case, it is necessary to increase the number of iterations.

Chapter 12.1

COLUMN INPUT 361

Loosening tolerances from their defaults is seldom recommended. Tightening tolerances is indicated much more frequently.

EQUILIBRIUM

Sets the distillation column VLE (bubble point) or VLLE error tolerance. The default is 0.001. The bubble point tolerance defines the maximum allowed deviation of the tray bubble point from unity. It applies in the equation:

Max (Kx ) 1 tolerance

where K is the phase equilibrium constant (K-value) and x is the liquid mole fraction for each component. The CHEMDIST algorithm checks the equilibrium for each component on each tray. The equation is:

Max Kx y tolerance
where y is the vapor mole fraction of each component. This equation is not used in the convergence check when both mole -12 fractions x(i) and y(i) drop below 1x10 , when the K-value is -25, 25 less than 1x10 or greater than 1x10 , or when the difference between x and y is greater than machine precision. ENTHALPY This sets the error tolerance for the enthalpy balance of the distillation column. The default is 0.001. The enthalpy balance tolerance defines the maximum allowable error for the heat balance of each tray in the column. It applies in the equation:

Max

heat input heat output tolerance 100 * Cp

where Cp is the total heat capacity of all streams leaving the tray. A tolerance of 0.001 is equivalent to 0.1 degrees in tray temperature due to heat imbalance. COMPONENT This sets the distillation column component balance tolerance. The default is 0.001. The component balance tolerance defines the maximum allowable error for the material balance on each tray in the column. It applies in the equation:

Max

C i ,in C i ,out C i ,out

tolerance

where Ci represents the total moles of component i entering or leaving the tray. KVALUE This sets the IO algorithm K-value tolerance. The default is

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0.001. The K-value tolerance defines the maximum allowable error for the K-value of each component on each tray in the column. It applies in the equation:

Max

K i ,rig K i , sim K i ,rig

tolerance

where Ki,rig represents the K-value for component i generated by the rigorous K-value model (as defined on the METHOD statement), and Ki,sim represents the K-value for component i predicted by the IO algorithm simple K-value model.

Example: Tighten the component balance to 0.0001.

TOLERANCE COMPONENT=0.0001

Thermodynamic Set Selection (optional)

METHOD SET = setid, segno /... or METHOD SET = setid (set method for entire column) ( set method tray-by-tray )

Each tray (or stage) may use a different thermodynamic method set. When no method set is declared, the column uses the default method set of the simulation.
setid segno The METHODS set defined in the THERMODYNAMIC DATA category. The last tray (or stage) for which this set is valid.

Changing the enthalpy methods from tray-to-tray is problematic. At best, it results in unreasonable vapor rate and temperature profile discontinuities. At worst, the discontinuities may be so severe that the column fails to converge.

If no tray number is specified on the SET keyword (i.e., METHOD SET=setid is used), the specified thermodynamic method is applied to the entire column (tray 1 through tray N). This is equivalent to METHOD SET=setid, N. METHOD SET=setid is useful if the number of trays in the column is increased in a subsequent run. Using METHOD SET=setid, N in those circumstances would require modification of the keyword file. Example: Use thermodynamic methods set S1 for trays 1 through 5, and methods set S2 for trays 6 through 11.
METHOD SET=S1,5/S2,11

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Examples
E12.1-1: Simple Absorber This example demonstrates one way to determine the lean oil rate required to recover 85% of the propane (component number 5) in the wet gas. The lean oil molar rate will be a variable to achieve this specification. The output report should include a full printout of all weight and mole compositions, and stream properties for each tray.
COLUMN NAME= ABSORBER PARAMETER TRAY=4 FEED 1,4 / 2,1 PRODUCT OVHD=3,2600, BTMS=4 PSPEC PTOP=410, DPCOL=6 ESTIMATE MODEL=CONVENTIONAL VARY FEED=2 SPEC STREAM=4, COMP=5, RATE, & RATIO, STREAM=1, VALUE=0.85 PRINT ITER=ALL, COMP=M,WT, & PROPTABLE=ALL, KVALUE

Figure 12.1-6 - Stabilizer

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E12.1-2: Stabilizer Column

A gasoline stabilizer has 21 theoretical trays with reboiler at tray 21. The feed enters the column at tray 17. The bubble point condenser is at 65 psia. The pressure at the top and bottom is 70 and 75 psia respectively. An initial estimate sets the initial overhead rate at 153 lb-moles per hour. The specifications for this column are that 0.3 moles of iC5 and nC5 (components 5 and 6) are lost to the overhead, and that the RVP of the bottoms is set to 12 psi. The condenser and reboiler duties will vary to meet these specifications. All properties are to be reported, and composition is reported on both a mole and weight basis.
COLUMN UID=STAB, NAME=STABILIZER PARA TRAY=21 FEED FD, 17 COND TYPE=BUBB, PRES=65 PROD OVHD=OV, 153, BTMS=BT DUTY 1 , 1 / 2, 21 VARY DUTY=1,2 PRES 2, 70 / 21, 75 PRINT PROP=ALL, COMP=M,WT ESTI MODEL=CONV SPEC STREAM=OV, RATE(M),& COMP=5,6, VALUE=0.3 SPEC STREAM=BT, RVP(APIN),& VALUE=12 PRINT COMP=M, WT, & PROPTABLE=ALL REBOILER TYPE=KETTLE Figure 12.1-5: Absorber

Notes: The simulation uses the following default settings: The IO solution algorithm is used. The feed is not separated (both the vapor and liquid portions of the feed are fed into the liquid space on tray 17). The pressures vary linearly from top to bottom. The initial reflux estimate is set to 3.0. The column writes a brief report of the iteration error sums as the calculations proceed.

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E12.1-3: Pre-flash Column With Side stripper This sample simulates the pre-flash tower as shown in Figure 12.1-7.

Figure 12.1-7 Pre-flash Column The desired products are:

Process Requirements Description Light Gasoline Pumparound Tray 12 liquid (over-flash) Product Spec Heavy Naphtha D86 95% Pressures are: Condenser Top tray Tray 14 Tray 15 Side stripper BBL/Day 3000 10000 5 vol % on feed

375 F

48 psia 53 psia 55 psia 55.2 psia 54 psia

The pump-around cooler is used to remove 5 million Btu/hr.

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A fictitious heater (Q3) on tray 13 is used to determine the crude preheat requirement and inlet temperature to achieve the product make and over flash desired. The keyword input for this column appears below.
TITLE PROJ= PREFLASH DIME ENGLISH, LIQV=BBL, TIME=DAY ... UNIT DATA COLUMN NAME=MAIN COLUMN PARAMETER TRAY=15, IO FEED 9,15/1,13/6,7 PRODUCT BTMS=8,OVHD=4,8200, & WATER=11,1,5200,LDRAW=5,8,12000 DUTY 1,1/2,7,-120/3,13 PA FROM=9, TO=7, RATE(LV)=10000, TEMP=100 CONDENSER TYPE=TFIX, PRESSURE=48 VARY DUTY=1,3 SPEC STREAM=4,RATE(LV),VALUE=3000 SPEC TRAY=12,PHASE=L,RATE(LV), & RATIO, STREAM=1, VALUE=0.5 PRESSURE 2,53/14,55/15,55.2 PRINT ITER=ALL ESTI MODEL=REFINE, CTEMP=100, RRATIO=0.7 SIDESTRIPPER NAME=NAPHTHA STR PARAMETER TRAY=2 PRODUCT OVHD=6,BTMS=7,8000 FEED 10,2/ 5,1 PSPEC PTOP=54 VARY FEED=5 SPEC STREAM=7,D86(95),VALUE=375

For the above example, compositions and flows were furnished for stream 1, 9, and 10 in the Stream Data Category. An initial estimate for stream 6 (stripper return) may be provided. Note that the DIMENSION statement selects barrels for liquid volume units and days as the time units. The main column specifications are the light gasoline rate and the tray 12 liquid rate (over-flash). The column condenser duty and tray 13 feed heater duty are variables to satisfy these specifications. The main column draw to the side stripper (stream 5) is determined by the side stripper to satisfy the heavy naphtha D86 specification. The crude enters the column as liquid at the furnace inlet conditions. Therefore the duty predicted for Q3 will be equivalent to the crude furnace duty. The tray 13 temperature will represent the flash zone conditions.

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COLUMN INPUT 368

12.2 IO ALGORITHM
PRO/IIs IO Inside-Out algorithm is a remarkably fast, versatile and robust calculation model that combines the speed of the IO algorithm with several useful features previously available only in the SURE algorithm, including: Water decant on any tray Total draws

A listing of all valid IO algorithm keywords is given below in the Keyword Summary. Features unique to the IO algorithm are described in more detail below under the Input Description. Features common to all algorithms are given in Section 12.1, Column Input.

Keyword Summary Unit Identification (required Section 12.1)

COLUMN or SIDESTRIPPER or SIDERECTIFIER UID=uid, {NAME=text}

Column Parameters (required)

PARAMETER TRAY=value, IO=15, ERRINC=1.0, DAMP=1.0 (Conventional) DAMP=0.8 (Heavy ends)

Feeds and Products (required Section 12.1)

FEED sid, tray no/..., NOTSEPARATE, SEPARATE, SUPERCEDE=ON or OFF PRODUCT OVHD(M or LV or WT, urate)= sid, value, BTMS(M or LV or WT, urate)= sid, value, {LDRAW(M or LV or WT, urate)= sid, trayno, value/...,}, {VDRAW(M or LV or WT or GV, urate)= sid, trayno, value /...,}, {WATER(M or LV or WT, urate)= sid, 1, value}

{ } entries are optional values given are defaults

Chapter 12.2

( ) keyword qualifiers underlined keywords are default.

IO ALOGRITHM 369

Column Pseudo Products (optional)

TFLOW {NET(V or L) = Sid, no/..., TOTAL(V or L) = sid, trayno /..., PA(V or L) = sid, tno, tno /..., TSFEED=sid, TSLIQUID=sid, TSVAPOR=sid}

Condenser Type (optional - not allowed in side strippers Section 12.1)

CONDENSER TYPE=PART or MIXED or BUBB or TFIX or DTBB, {PRESSURE(upres)=value}, TEMP(utemp)=value (for TFIX condensers only) DT(utemp)=value (for DTBB condensers only) {TESTIMATE(unit)=value}

Condenser, Reboiler, Side Heater/Coolers (optional)

DUTY idno, trayno, value/....

(Duty in millions of energy/time units. HEAT is an alternate name for DUTY)

Column Heat Loss/Gain (optional)

QSPEC(uduty) =trayno, value/ ... or QCOLUMN QCOND(uduty) =value, QREBO(uduty)=value, QCOL(uduty)=value or QTRAY(uduty)=value (Duty in millions of energy/time units.)

Thermosiphon Reboiler (optional)

REBOILER TYPE=KETTLE or THERMOSIPHON, BAFFLE=NO or YES, {RATE(urate)=value or LFRAC(M or WT or LV or GV)=value or VFRAC(M or WT or LV or GV)=value or TEMP(utemp)=value or DT(utemp)=value}, { PRESS(upres)=value, }{LFEST=value, VFEST=value, RTEST=value}

{ } entries are optional values given are defaults

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( ) keyword qualifiers underlined keywords are default.

IO ALOGRITHM 370

Pump-arounds and Bypasses (optional Section 12.1)

Requires at least one of RATE, LFRAC, TEMP or DT. PA FROM=tno1, TO=tno2, PHASE= L or V, {PRESSURE(upres)=value}, {RATE(urate)=value}, {NAME=char*12},

{LFRAC(M or WT or LV)=value or or TEMP(utemp)=value or DT(utemp)=value},

Tray Pressure (required)

PRESSURE(upres) tno, value/.... or PSPEC PTOP(upres)=value, DPCOL(upres)= 0.0 or DPTRAY(upres)=value When a thermosiphon reboiler is attached to the column, the pressure at tray N is the same as the pressure at tray N-1. For a kettle reboiler, the pressures at tray N and tray N-1 may be different.

Initial Estimate Generator (optional Section 12.1)

ESTIMATE MODEL= SIMPLE or CONVENTIONAL or REFINING or CHEM {CTEMP(utemp)=value, TTEMP(utemp)=value, BTEMP(utemp)=value, RTEMP(utemp)=value}, RRATIO( L)=3.0 or REFLUX(L or L1 or L2)=value

User-supplied Profile Estimates (optional Section 12.1)

{TEMPERATURE(utemp) trayno, value/...}, {VAPOR(urate) trayno, value/...}, {LIQUID(L or L1 or L2, urate) trayno, value/...} trayno, x1, x2,.../...}

{CESTIMATE(L or V or L1 or L2 or IL or IV)

Performance Specifications (Usually required Section 12.1)

Specifying a product stream property: SPEC({CHANGE}) STREAM = sid, <property 1>, PHASE=T or L or V, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

{ } entries are optional values given are defaults

Chapter 12.2

( ) keyword qualifiers underlined keywords are default.

IO ALOGRITHM 371

Specifying an internal stream property: SPEC({CHANGE}) <property 1>, PHASE=L or V, TRAY=trayno, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value} Specifying reflux or reflux ratio: SPEC({CHANGE}) REFLUX(M or WT or LV or GV) or RRATIO(M or W or LV or GV), WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Specifying a heater/cooler duty: SPEC({CHANGE}) DUTY(idno, uduty), {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Specification Variables (one for each SPECIFICATION statement

Section 12.1)
VARY DUTY=idno,..., DRAW=sid,..., FEED=sid,...

TBP Cutpoint Specification (optional - available with IO and Enhanced IO

only)
SPEC PORDER sid,... STREAM=sid, CUTPOINT(utemp), REFSTRM=sid, VALUE=value

Tray Efficiencies (optional Section 12.1)

TEFF(MURPHREE or EQUILIBRIUM or VAPORIZATION) trayno, value/... CEFF(MURPHREE or EQUILIBRIUM or VAPORIZATION) trayno, i, value/... EFACTOR value

{ } entries are optional values given are defaults

Chapter 12.2

( ) keyword qualifiers underlined keywords are default.

IO ALOGRITHM 372

Performing Homotopy Analysis (optional)

HOMOTOPY SPECIFICATION=specno, INITIAL=value, ITERATIONS=10, HVARYFLAG={0,1}

Print Options (optional - ignored in side strippers Section 12.1)

PRINT ITER=NONE or PARTIAL or ESTIMATE or ALL PROPTABLES=BRIEF or PART or ALL, {RECOVERY}, {TEFF}, {TLOAD, DIAGRAM}, {TLOAD, DIAGRAM}, {PROFILE=NONE or ESTI or ALL or FINAL} {COMPOSITIONS=M and/or WT and/or LV and/or GV}, {KVALUE}, {KEYL=i, j, KEYH=k, l}, {SUMMARY=WT or GV or LV} {, FRIDATA}

Plotting Results (optional)

PLOT {PROFILE},{XCOMP=i,j/kill/...},{YCOMP=m, n /o, p /...},{LOG}, {SFACTOR}

Defining Column Parameters (optional - Section 10.5)

DEFINE <property> AS <reference 1>, <property 1>, {<operator>, value or <reference 2>, <property 2>}

Flash Zone Calculations (optional - Section 12.2)

Flash zone calculations are available for the IO method only.
FZONE TRAY=trayno, TLDT(utemp), {HEATEREFFI=0.85}, LBYPASSFRC=0.99, VBYPASSFRC=0.99

Tray Hydraulics Calculations (optional - refer to Section 12.7)

TSIZE SECTION(id char*12)=tno1,tno2, VALVE or SIEVE or CAP, PASSES=value, SF=1.0, SPACING(TRAY, IN)=24.0, DMIN(IN)=15, FF=value, {DPCALC=1.0} TRATE SECTION(id char*12)=tno1,tno2, V1 or VALVE or V4 or SIEVE or CAP, PASSES=1, SF=1.0, SPACING(TRAY or CAP, uflen)=24.0, DIAMETER(TRAY, ufleng)=value, THICKNESS(DECK, GAUGE)=14 or THICKNESS(VALVE, GAUGE)=16, {NUMBER(VALVES or CAPS)=value}, {SPACING(TRAY or CAP, uflen)=value}, { } entries are optional values given are defaults
Chapter 12.2

( ) keyword qualifiers underlined keywords are default.

IO ALOGRITHM 373

DIAMETER(VALVE or SIEVEHOLE or CAP, uflen)=value, HOLEAREA(PERCENT)=12.0, MATERIAL(VALVE)=SS, WEIR(ufleng)=value, DCC(ufleng)=value, DCW(ufleng)= defvalue1,...,defvalue8, {DPCALC=1.0} PACKING (Random packing) SECTION(idno)=tno1, tno2, TYPE=itype, SIZE(ufleng)=value, {FACTOR(FT or M)=value}, {HEIGHT(uleng)=value or HETP(uleng)=value}, HMETHOD=FRANK or NORTON, DPMETHOD=NORTON or TSAI or PNORT, {DIAMETER(ufleng)=value}, {DPSECTION(upres)=value or DPPACK(upres, uleng)=value}, FLMETHOD or FLOOD(uvelo)=value, DESIGN(uvelo)=value, FLAPPROACH=0.5 or CSMETHOD, CSMAX(uvelo)=value, and/or CSDESIGN(uvelo)=value, CSAPPROACH=0.88 PACKING (Structured packing) SECTION(idno)=a, b, SULZER=itype, {HEIGHT(uleng)=value or HETP(uleng)=value}, {DIAMETER(ufleng)=value}

Column Pseudo Products (optional)

TFLOW {NET(V or L)=sid, trayno/..., TOTAL(V or L)=sid, trayno/..., PA(V or L)=sid, tno1, tno2/... TSFEED=sid, TSLIQUID=sid, TSVAPOR=sid}

The TFLOW statement allows the creation of pseudo streams equivalent to the internal column flows. These streams may be input to other PRO/II unit operations as desired; however, care must be used not to destroy the problem overall mass balance. An unlimited number of TFLOW streams may be created.
NET The net vapor or liquid flow from one tray to the next. For example, NET(L) specifies the pseudo stream to be the liquid leaving tray trayno, not including product or pump-around draws. The total vapor or liquid flow leaving a tray, including product and pump-around draws. The liquid or vapor draw to a pump-around. tno1 is the draw tray number, and tno2 is the return tray.

TOTAL PA

Chapter 12.2

IO ALOGRITHM 374

TSFEED

The feed to the reboiler. This stream has the composition, temperature, and pressure of the liquid at the surface of the sump. To simulate a rigorous thermosiphon reboiler using HXRIG, the static head must be added via a flash. The liquid stream from the reboiler. This is the liquid stream obtained by flashing the reboiler return stream at the column conditions on stage N-1. The vapor stream from the reboiler. This is the vapor stream obtained by flashing the reboiler return stream at the column conditions on stage N-1. This optional keyword supplies the transfer line temperature drop. If the process exit temperature from the furnace is 700 F, a value of 5 F for this keyword means that the column feed will lose duty such that the temperature as it enters the column is 695 F.

TSLIQUID

TSVAPOR

TLDT(utemp)

Tolerances (optional Section 12.1)

TOLERANCE EQUILBRIUM=0.001, ENTHALPY=0.001, KVALUE=0.001

Thermodynamic Set Selection

METHOD SET=setid, trayno/...

General Information
Methodology The IO algorithm is an Inside/Out distillation solution method. It uses stripping factors as the iteration variables. This serves to accelerate the solution, because the column is always in mass balance. In the inner loop, simplified thermodynamic models are used to solve the column heat balances and specifications. When the inner loop has converged, the simplified thermodynamic models coefficients are updated in the outer loop and a convergence check is made. The column is considered solved when the thermodynamic models are no longer changing, and the bubble point equations are satisfied. The first time that the inner loop is entered, the Jacobian matrix is calculated rigorously. After this, the IO algorithm uses a method to approximate the inverse to the Jacobian matrix, and thus avoids a time consuming matrix calculation for each inner loop iteration. This matrix approximation technique combined with the simplified thermodynamic models gives the IO algorithm its quick execution speed.

Chapter 12.2

IO ALOGRITHM 375

Initial Estimates One of the most attractive feature of the IO algorithm, as implemented in PRO/II software, is the minimal requirement for initial estimates. In many cases, the only requirement is for a molar rate for either the overhead or bottom product rate; the estimate does not have to be particularly good. As the column model progresses from a conventional, ideal distillation to a complex or non-ideal fractionator, a more refined initial estimate may be required. However, detailed initial temperature and vapor profiles are rarely required to obtain a solution. The IO algorithm allows estimating the total liquid reflux-to-distillate ratio by using RRATIO or RRATIO(L) on the ESTIMATE statement. Other RRATIO options (described in Section 12.1) are not supported.

Column Merging The IO and Enhanced IO algorithms are the only PRO/II distillation methods capable of merging side columns and main-fractionator together for simultaneous solution. The advantages to this are faster execution more flexible product specifications. For example, if it is necessary to have both a D86(5%) specification as well as a D86(95%) specification on a side stripper product, the SURE algorithm requires a multi-variable controller (MVC) unit operation wrapped around the mainfractionator/side stripper pair of columns. The Enhanced IO algorithm can solve this problem by specifying the products directly. Furthermore, the IO Column will solve using substantially less computer time than the SURE column iterative calculation with the MVC. To take advantage of column merging, the following conditions must exist: Both the COLUMN and SIDESTRIPPER/SIDERECTIFIER must use the IO method. For a SIDESTRIPPER, at least one main-fractionator LDRAW product must feed the top tray of the SIDESTRIPPER. The overhead vapor must return to the mainfractionator. Condensers are not permitted on SIDESTRIPPERS. For a SIDERECTIFIER, at least one main-fractionator VDRAW product must feed the bottom tray of the SIDERECTIFIER. The bottom liquid must return to the main-fractionator.

Chapter 12.2

IO ALOGRITHM 376

Thermosiphon Reboilers The IO algorithm supports the modeling of thermosiphon reboilers with and without baffles by using the REBOILER statement. In this way, the reboiler is modeled as two theoretical stages, and the liquid and vapor flows in the bottom of the column are more accurately simulated. The phrase two theoretical stages does not mean two equilibrium stages. Limitations Except for the decantation of pure water from the condenser, the IO algorithm does not support two liquid phases. Thus, the KVALUE(LLE) designation in the METHODS setid is ignored. To rigorously solve three-phase distillation problems, use the CHEMDIST or SURE algorithms. Also, water draws on any tray other than tray 1 are invalid. To solve problems with free-water below the condenser, use the SURE algorithm. The IO algorithm does not support total pump-arounds. If total pump-arounds are required, use the SURE algorithm.

Input Description
Section 12.1, Column Input, describes most of the keyword input for the IO algorithm. The exceptions to this are the PARAMETER and REBOILER statements which contain features unique to the Enhanced IO algorithm, the FZONE statement for flash zone calculations and the TBP cut point specification option. All of these are described below. Special notes on IO keyword input concerning products, column pseudo products, pump-arounds, composition estimates, and performance specifications are also given below.

Column Parameters (required)

PARAMETER TRAY=value, IO=15, ERRINC=1.0, DAMP=1.0 (Conventional) DAMP=0.8 (Heavy ends)

The PARAMETER statement sets the number of trays in the column, the solution algorithm, and a number of parameters relating to the solution algorithm chosen.
TRAY This entry is required and specifies the number of trays in the column, including the condenser and reboiler (if present). Anywhere from one to unlimited trays are allowed. PRO/II software requires the theoretical number of trays, unless the tray efficiency feature is

Chapter 12.2

IO ALOGRITHM 377

invoked, in which case the actual number of trays is entered. IO ERRINC The IO algorithm is selected. Supplying an integer argument specifies the number of iterations. The default is 15 IO iterations. Values greater than 1.0 allow inner loop errors to increase during solution. This is useful in solving certain difficult columns. Changing this value may result in a change in solution path, but will still result in rigorous solutions that satisfy the specifications and balances within tolerance. Refer to PRO/II Technical Bulletin Number 1 for more information. Supplying a damping factor of less than 1.0 tends to increase the likelihood of convergence at the expense of CPU time. Heavy-ends refinery fractionators and non-ideal chemical columns are good candidates for damping. Heavy-ends fractionators are detected automatically if petroleum pseudo-components are present and the fractionator has at least one side stripper. The damping factor for these systems defaults to 0.8.

DAMP

Example: A column with 25 trays is to use the IO algorithm with a maximum of 12 iterations. A damping factor of 0.7 is to be used
PARAMETER IO=12, TRAYS=25, DAMP=0.7

Feeds and Products (required)

Except for a pure water decant from the condenser, the IO algorithm does not support two liquid phases. L1DRAW and L2DRAW are invalid keywords on the PRODUCT statement. L1 and L2 are invalid as an argument to the OVHD keyword.

Flash Zone Calculations (optional - Section 12.2)

Flash zone calculations are available for the IO method only.
FZONE TRAY=trayno, TLDT(utemp), {HEATEREFFI=0.85}, LBYPASSFRC=0.99, VBYPASSFRC=0.99

The FZONE statement models a fired heater added to a tray in a distillation column. The efficiency of this fired heater may be supplied on this statement. In addition, the fraction of liquid or vapor bypassing the heater may also be supplied on the FZONE statement. Any number of FZONE statements are allowed.

Chapter 12.2

IO ALOGRITHM 378

Each FZONE statement represents one theoretical stage in the column. The user should revise the number of theoretical stages to account for each flash zone defined.

TRAY HEATEREFFI

This required keyword specifies the location of the feed to the flash zone. This optional keyword supplies the fired heater efficiency as a fraction less than or equal to 1.0. The fired duty of the heater is equal to the absorbed duty (i.e., equal to the tray duty as calculated by the column) divided by the heater efficiency. A default value of 0.85 is used if a value is not supplied. These keywords specify the fraction of liquid and vapor bypassing the flash zone. The values supplied should be between 0.0 and 0.999. A default value of 0.99 is used for LBYPASSFRC, while a default value of 0.99 is used for VBYPASSFRC if these keywords are not provided. This optional keyword supplies the transfer line temperature drop. If the process exit temperature from the furnace is 700 F, a value of 5 F for this keyword means that the column feed will lose duty such that the temperature as it enters the column is 695 F.

LBYPASSFRC, VBYPASSFRC

TLDT(utemp)

In Figure 12.2-1, 99.9% of the vapor bypasses the flash zone at tray 10(n), while none of the liquid is bypassed. The efficiency of the fired heater is 90%. The FZONE statement is as follows:
FZONE TRAY=10, HEAT=0.90, LBYPASSFRC=0.0, & VBYPASSFRC=0.999

Figure 12.2-1: Flash Zone Example, n=10

Chapter 12.2

IO ALOGRITHM 379

Note in Figure 12.2-1 that all the liquid from tray 9(n-1) passes through the flash zone region tray 10(n), before continuing to tray 11(n+1) below the flash zone. However, 99.9% of the vapor up from tray 11(n+1) bypasses the flash zone tray 10(n) and continues instead directly to tray 9(n-1).

Thermosiphon Reboiler (optional)

REBOILER TYPE=KETTLE or THERMOSIPHON, BAFFLE=NO or YES, {RATE(urate)=value or LFRAC(M or WT or LV or GV)=value or VFRAC(M or WT or LV or GV)=value or TEMP(utemp)=value or DT(utemp)=value}, { PRESS(upres)=value, }{LFEST=value, VFEST=value, RTEST=value}

The REBOILER statement is used to define thermosiphon reboilers with or without baffles and kettle reboilers. Only one reboiler per column is allowed. The reboiler must be associated with a heater, which must be defined on the bottom stage of the column on the DUTY statement. If the REBOILER statement is present, no pump-around to and from the reboiler stage is allowed.
TYPE Defines the reboiler type. PRO/II software supports two reboiler types kettle (or once-through thermosiphon), which is the default, and thermosiphon. Defines the presence or absence of a bottoms baffle. NO indicates that no bottoms baffle is present. This is the default. For a column with a bottoms baffle, and the reboiler return liquid returning to the reboiler sump, for all practical purposes, the pressure at the surface of the reboiler and bottoms sumps is the same, even though there is a small static head difference. The vapor leaving the bottoms sump is then practically zero. To model this reboiler then (also known as a circulating thermosiphon), the BAFFLE=NO option should be chosen. YES should be selected when the reboiler return liquid is returned to the bottoms sump. This type is also known as a preferential thermosiphon. Figures 12.2-2 and 12.2-3 illustrate the types of thermosiphon reboilers available. RF, RL, and RV are the reboiler feed and liquid and vapor flows from the reboiler respectively. For both cases, the reboiler return is flashed at the reboiler exit nozzle at the sump pressure. Thus, for the BAFFLE=YES case, the bottoms product is identical to the reboiler liquid phase product, RL. The recirculation rate of the thermosiphon reboiler on a mole (M-default), weight (WT), or standard liquid volume (LV) basis.

BAFFLE

RATE

Chapter 12.2

IO ALOGRITHM 380

Figure 12.2-2 Thermosiphon Reboiler, BAFFLE=NO LFRAC The liquid fraction of the thermosiphon reboiler return stream on a mole (M-default), weight (WT), or standard liquid volume (LV) basis. The default value is 0.5 when this keyword is given without a supplied value. The vapor fraction of the thermosiphon reboiler return stream on a mole (M-default), weight (WT), or standard liquid volume (LV) basis. The reboiler temperature. The increase in temperature in the thermosiphon reboiler. The estimate of the reboiler liquid product to reboiler feed ratio on a molar basis. The estimate of the reboiler vapor product to reboiler feed ratio on a molar basis. The estimate of the molar feed flow rate to the reboiler.

VFRAC

TEMP DT LFEST VFEST RTEST

Note that the thermosiphon reboiler counts as two theoretical stages, one for the reboiler return, and another for the bottom sump (bottom product stage). Please note that this manual makes a distinction between the words stage and tray. The reboiler return stage is not modeled as a tray, but is, in effect, modeled as a non-adiabatic flash of stream Rf. The heat input is simply the

Chapter 12.2

IO ALOGRITHM 381

reboiler duty. Likewise, the reboiler sump stage can be thought of as a mixer followed by an adiabatic flash. The mixer combines the spillover from the bottoms sump, Lo, with the liquid down flow from the tray above. The flash accounts for any changes in equilibrium due to the mixing of two streams at potentially different temperatures and compositions. For the baffled case, the reboiler sump does not count as an additional theoretical stage. Example: A column with a thermosiphon reboiler is to be modeled. The reboiler return liquid is to be returned to the bottoms sump, and the liquid fraction of the reboiler return stream is specified as 0.52 on a weight basis.
REBOILER TYPE=THERMOSIPHON, BAFFLE=YES, LFRAC(WT)=0.52

Figure 12.2-3 Thermosiphon Reboiler, BAFFLE=YES

Pump-arounds and Bypasses The Enhanced IO algorithm does not support TOTAL pump-arounds. User-Supplied Profile Estimates The IO algorithm does not support L1 and L2 phase composition estimates.

Chapter 12.2

IO ALOGRITHM 382

Performance Specifications COLUMNS and SIDESTRIPPERS or SIDERECTIFIERS are merged and solved as a single column. The number of SPEC statements may differ from the number of variables on the VARY statement for each individual column, but the total number of SPEC statements must equal the total number of variables for the entire merged column.

TBP Cutpoint Specification (optional)

SPEC PORDER sid,... STREAM=sid, CUTPOINT(utemp), REFSTRM=sid, VALUE=value

The specification statement specifies a column product stream in terms of the TBP distillation of a reference stream (typically the column feed).
STREAM CUTPOINT This keyword is used to specify the stream to be SPECd. sid The stream id. This keyword specifies the cut point option. utemp The temperature units may be provided using this qualifier. If this entry is not supplied, the default problem input units will be used. REFSTRM This keyword is used to specify the reference stream. sid VALUE The stream id.

This keyword supplies the cut point value. value The specified TBP cut point value.

PORDER

sid,...

The PORDER statement lists the column product streams from the lightest to heaviest product.
sid The stream id. The streams should be listed in the order of lightest to heaviest product, up to and including the stream being SPECd by the CUTPOINT specification. The remaining column products may also be listed, but are not required.

Chapter 12.2

IO ALOGRITHM 383

Performing Homotopy Analysis (optional)

HOMOTOPY SPECIFICATION=specno, INITIAL=value, ITERATIONS=10, HVARYFLAG={0,1} SPECIFICATION = specno This entry requires a positive integer specification number. The specification number is based on the order of specifications listed for the column of interest, starting at 1. For merged columns, each column section requires its own homotopy statement, and should refer to the internal SPEC number for that section. There can be at most one homotopy statement for any internal SPEC. This entry requires a real number for the initial value of the SPEC variable which is converged through homotopy. Specifies the non-negative integer number of homotopy iterations used to achieve the final value for the SPEC. Presence of this flag (HVARYFLAG or HVARYFLAG=1) indicates that if the SPEC value stated on the corresponding SPEC statement is altered by another unit operation (typically a controller), then the homotopy iterations are carried out to satisfy the altered SPEC as well. In this case, the INITIAL value defaults to the last converged value. The number of ITERATIONS is the same as specified earlier. The default value for this flag is zero, which turns off the HVARYFLAG option.

INITIAL ITERATIONS HVARYFLAG

Chapter 12.2

IO ALOGRITHM 384

Examples
E12.2-1: Column with Thermosiphon Reboiler
A deethanizer to remove C2 and lighter components from a hydrocarbon gas feed is to be designed. The bottoms product must contain ethane to propane in the ratio 0.025. Ninetynine percent of the propane in the feed must be recovered in the bottom product. The column contains 20 theoretical stages with a thermosiphon reboiler without baffles at stage 20. The reboiler return stream liquid fraction is specified to be 0.65. The feed at tray 10 is flashed at the feed tray pressure, the vapor rising under tray 9 and the liquid dropping onto tray 10. The condenser pressure is specified as 425 psig. The TFLOW statement creates pseudo streams equivalent to the reboiler feed, liquid, and vapor streams.
TITLE COMP DATA LIBID 1, N2/2, C1/3, C2/4, C3/ & 5, IC4/6, NC4/7, IC5/8, NC5/ & 9, NC6/10, NC7 THERMO DATA METHODS SYSTEM=SRK, DENSITY(L)=LK, TRANSPORT=PURE STREAM DATA PROP STREAM=1, TEMP=190, PRES=760, LFRAC=0.7, RATE=900, & COMP=0.03/44.59/19.83/19.09/ & 4.16/4.6/1.68/1.16/2.96/1.9,NOCHECK UNIT OPERATIONS COLUMN UID=COL1, NAME=DEETHANIZER PARAM TRAY=20, IO=20 FEED 1, 10, SEPARATE COND TYPE=PART, PRESS=425 PROD OVHD=2, 540, BTMS=3 DUTY 1,1 / 2,20 PSPEC PTOP=55 ESTI MODEL=CONV, RRATIO=0.4 SPEC STRM=3, COMP=3,RATE, & RATIO,COMP=4, VALUE=0.025 STREAM=1,VALUE=0.01 REBOILER TYPE=THERMOSIPHON, & LFRAC=0.65 TFLOW TSFEED=TSFEED, & TSLIQUID=TSLIQUID, & TSVAPOR=TSVAPOR SPEC STRM=2, COMP=4,RATE,RATIO, & VARY DUTY=1,2

Chapter 12.2

IO ALOGRITHM 385

Figure 12.2-4: Column with Thermosiphon Reboiler

Chapter 12.2

IO ALOGRITHM 386

12.3 SURE Algorithm

The SURE algorithm has been tested for four generations of process simulation programs. It offers some functionality not available to the IO and CHEMDIST algorithms: Rigorous three-phase distillation (not available for IO) Water decant on any tray (not available for IO and CHEMDIST) Total pump-arounds (not available for IO and CHEMDIST) The SURE algorithm offers an alternative to the IO and CHEMDIST algorithms if they fail to solve.

Keyword Summary Unit Identification (required)

COLUMN or SIDESTRIPPER or SIDERECTIFIER UID=uid, {NAME=text}

Column Parameters (required)

PARAMETER TRAY=value, SURE=10, STOP=5, CAVE=0, KEY=i, {FREEWATER}

Feeds and Products (required)

FEED sid, trayno/..., NOTSEPARATE, SEPARATE, SUPERCEDE=ON or OFF PRODUCT OVHD(M or LV or WT, urate)= sid, value, BTMS(M or LV or WT, urate)= sid, value, {LDRAW(M or LV or WT, urate)= sid, trayno, value/...,}, {VDRAW(M or LV or WT or GV, urate)= sid, trayno, value/...,}, (FREEWATER not active) {WATER(M or LV or WT, urate)= sid, 1, value or (FREEWATER active) {WATER(M or LV or WT, urate)= sid, trayno, value/...} (VLLE active) {L1DRAW(M or LV or WT, urate)= sid, trayno, value/} (VLLE active) {L2DRAW(M or LV or WT, urate)= sid, trayno, value/...}

{ } entries are optional values given are defaults

Chapter 12.3

( ) keyword qualifiers underlined keywords are default.

SURE ALGORITHM 387

Column Pseudo Products (optional)

TFLOW {NET(V or L or L1 or L2) = sid, trayno/..., TOTAL(V or L or L1 or L2) = sid, trayno/..., PA(V or L) = sid, tno, trayno/...,

Condenser Type (optional - not allowed in IO side strippers)

CONDENSER TYPE=PART or MIXED or BUBB or TFIX or DTBB, {PRESSURE(upres)=value}, TEMP(utemp)=value (for TFIX condensers only) DT(utemp)=value (for DTBB condensers only) {TESTIMATE(utemp)=value}

Reboiler (optional)
REBOILER TYPE=KETTLE or THERMOSIPHON, BAFFLE=NO or YES, {RATE(urate)=value or LFRAC(M or WT or LV)=value or VFRAC(M or WT or LV)=value or TEMP(utemp)=value or DT(utemp)=value}, {LFEST(basis)=fracvalue, VFEST(basis)=fracvalue, RTEST(umolrate)=value} If the reboiler is referenced from outside the column, you must enter it using the REBOILER statement, rather than through a heater on the last tray.

Condenser, Reboiler, Side Heater/Coolers (optional)

DUTY idno, trayno, value/ ... (Duty is in millions of energy/time units. HEAT is an alias for DUTY).

Column Heat Loss/Gain (optional)

QSPEC(uduty)=trayno, value/ ... or QCOLUMN QCOND(uduty) =value, QREBO(uduty)=value, QCOL(uduty)=value or QTRAY(uduty)=value (Duty in millions of energy/time units.)

{ } entries are optional values given are defaults

Chapter 12.3

( ) keyword qualifiers underlined keywords are default.

SURE ALGORITHM 388

Pumparounds and Bypasses (optional)

Requires at least one of RATE, LFRAC, TEMP, DT, or TOTAL. PA FROM=trayno, TO=trayno, PHASE= L or V, {NAME=idchar*12,} {PRESSURE(upres)=value}, {RATE(urate)=value}, {LFRAC(M or WT or LV)=value or TEMP(utemp)=value or DT(utemp)=value}, {TOTAL}

Tray Pressure (required)

PRESSURE(upres) tno, value/.... or PSPEC PTOP(upres)=value, DPCOL(upres)= 0.0 or DPTRAY(upres)=value

Initial Estimate Generator (optional)

ESTIMATE MODEL= SIMPLE or CONVENTIONAL or REFINING or CHEM {CTEMP(utemp)=value, TTEMP(utemp)=value, BTEMP(utemp)=value, RTEMP(utemp)=value}, RRATIO( LD or L1 or L2 or LF) = 3.0 or REFLUX( L or L1 or L2) = molrate

User-supplied Profile Estimates (optional)

{TEMPERATURE(utemp) {VAPOR(urate) trayno, value/...}, trayno, value/...}, trayno, value/...} trayno, x1, x2,.../...}

{LIQUID(L or L1 or L2, urate)

{CESTIMATE(L or L1 or L2 or IL or IV)

Performance Specifications (usually required)

Specifying a product stream property: SPEC({CHANGE}) STREAM = sid, <property 1>, PHASE=T or L or V, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value} Specifying an internal stream property: SPEC({CHANGE}) <property 1>, PHASE=L or V, TRAY=trayno, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Chapter 12.3

SURE ALGORITHM 389

Specifying reflux or reflux ratio: SPEC({CHANGE}) REFLUX(M or WT or LV or GV) or RRATIO(M or W or LV or GV), WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Specification Variables (one for each SPECIFICATION statement)

VARY DUTY=idno,..., DRAW=sid,..., FEED=sid,... (HEAT is an alternate name for DUTY).

Performing Homotopy Analysis (optional)

HOMOTOPY SPECIFICATION=specno, INITIAL=value, ITERATIONS=10, HVARYFLAG={0,1}

Print Options (optional - ignored in side strippers)

PRINT ITER=NONE or PARTIAL or ESTIMATE or ALL PROPTABLES=BRIEF or PART or ALL, {RECOVERY}, {TEFF}, {TLOAD, DIAGRAM}, {PROFILE=NONE or ESTIMATE or ALL or FINAL} {COMPOSITIONS=M and/or WT}, { KVALUE}, {KEYL=i, j, KEYH=k, l}, {SUMMARY=WT or GV or LV} {, FRIDATA}

Plotting Results (optional)

PLOT {PROFILE},{XCOMP= i, j / k, l /...}, {YCOMP=m, n / o, p/...},{LOG}, {SFACTOR}

Defining Column Parameters (optional - Section 10.5)

DEFINE <property> AS <reference 1>, <property 1>, {<operator>, value or <reference 2>, <property 2>}

Tray Hydraulics Calculations (optional - refer to Section 12.7)

TSIZE SECTION(idno)=tno1,tno2, VALVE or SIEVE or CAP, PASSES=value, SF=1.0, SPACING(TRAY, IN)=24.0, DMIN(IN)=15, FF=value, {DPCALC=1.0} SECTION(idchar*12)=tno1,tno2, V1 or VALVE or V4 or SIEVE or CAP, PASSES=1, SF=1.0, ( ) keyword qualifiers underlined keywords are default.
SURE ALGORITHM 390

TRATE

{ } entries are optional values given are defaults

Chapter 12.3

SPACING(TRAY, IN)=24.0, DIAMETER(TRAY, uflen)=value, THICKNESS(DECK,GAUGE)=14, or THICKNESS(VALVE, GAUGE)=16, {NUMBER(VALVES or CAPS)=value}, {SPACING(CAP, uflen)=value}, DIAMETER(TRAY or VALVE or SIEVEHOLE or CAP, uflen)=value, HOLEAREA(PERCENT)=12.0, MATERIAL(VALVE)=SS, WEIR(uflen)=value, DCC(uflen)=value, DCW(uflen)= defvalue1,...,defvalue8, {DPCALC=1.0} PACKING (Random packing) SECTION(idno)=tno1, tno2, TYPE=itype, SIZE(uflen)=value, {FACTOR(FT or M)=value}, {HEIGHT(uleng)=value or HETP(uleng)=value}, HMETHOD=FRANK or NORTON, DPMETHOD=NORTON or TSAI or ONOTRON, {DIAMETER(uflen)=value}, {DPSECTION(upres)=value or DPPACK(upres, uleng)=value}, FLMETHOD or FLOOD(uvelo)=value, DESIGN(uvelo)=value, FLAPPROACH=0.5 or CSMETHOD, CSMAX(uvelo)=value, and/or CSDESIGN(uvelo)=value, CSAPPROACH=0.88 PACKING (Structured packing) SECTION(idno)=a, b, SULZER=itype, {HEIGHT(uleng)=value or HETP(uleng)=value}, {DIAMETER(ufleng)=value or CAPACITY(uvelo)=value}

Tolerances (optional Section 12.1)

TOLERANCE EQUILBRIUM=value, ENTHALPY= value, COMP= value

Thermodynamic Set Selection

METHOD SET=setid, trayno/...

General Information
Methodology The SURE method employs a Newton-Raphson convergence technique implemented with a matrix partitioning scheme developed by SimSci. Side Columns
{ } entries are optional values given are defaults
Chapter 12.3

( ) keyword qualifiers underlined keywords are default.

SURE ALGORITHM 391

SIDESTRIPPERS/SIDERECTIFIERS are solved as separate columns. PRO/II software operates under a special set of heuristics that permit efficient solution of the column and recycles. The first time through the loop, the main-fractionator is set up by the initial estimate generator, but no actual column iterations are performed until the side columns are fully solved. Thereafter, the mainfractionator iterates a maximum of two times per recycle loop, allowing the recycle to update the feeds on a timely basis. Thus, the main-fractionator and recycles converge jointly, if not quite simultaneously. Special Considerations in Three-phase Distillation In most three-phase distillation applications the region in which two liquid phases will form is normally restricted to a few trays. Usually, the second liquid phase is withdrawn and most of the column operates in a single liquid phase regime. Adding the VLLE keyword to the METHODS statement in the Thermodynamic Data Category will, by default, cause three-phase equilibrium calculations to be done on all column trays. If it is known, a priori, that two liquid phases will only be present over a limited range of trays, then considerable computer time can be saved by restricting the use of VLLE methods to those trays by using the column METHODS statement ending tray entry. Limitations Of the three distillation algorithms, the SURE has the greatest amount of functionality. However, the following are reasons why you may wish to consider a different algorithm first: 1. The SURE algorithm is slower than the IO algorithm for most applications and is usually slower than CHEMDIST for non-ideal systems. 2. It is poorly suited to solving stream property specifications on SIDESTRIPPERS and SIDERECTIFIERS products. If water is decanted in the column, water must be designated as component 1 in the Component Data Category. Otherwise, PROIN will issue an error message.

Input Description
Section 12.1, Column Input, describes most of the keyword input for the SURE algorithm. Two exceptions to this are the PARAMETER statement, which contains features unique to the SURE algorithm and the PRODUCT statement, which contains the additional optional L1DRAW and L2DRAW keywords. The PARAMETER statement and the L1DRAW and L2DRAW keywords are described in the following.

Chapter 12.3

SURE ALGORITHM 392

Column Parameters (required)

PARAMETER TRAY=value, SURE=10, STOP=5, CAVE=0, KEY=i, {FREEWATER}

The PARAMETER statement sets the number of trays in the column, the solution algorithm, and a number of parameters relating to the SURE algorithm.
TRAY

This entry is required and specifies the number of trays in the column, including the condenser and reboiler (if present). Anywhere from two to unlimited trays are allowed. PRO/II software requires the theoretical number of trays unless the tray efficiency feature is invoked, in which case the actual number of trays is entered. Selects the SURE algorithm. An integer value supplies the number of iterations. Defaults to SURE=10. To ensure that PRO/II software does not consume large amounts of computer time trying to converge hopeless distillation problems, the program normally terminates when it executes 5 iterations without improving the solution. This number can be increased to a maximum of STOP=9, which occasionally allows the algorithm to turn itself around and achieve convergence. The presence of the CAVE keyword invokes component averaging between iterations to dampen column oscillations due to highly non-ideal chemical mixtures where the composition effect on K-values is extremely large. The default is no component averaging. If the CAVE keyword is given, it defaults to a value of CAVE=0. Increasing values will result in more severe damping. Values greater than 3 are not recommended. Designates a key or pivot component. A distributed component, not involved in a column performance specification, is selected automatically by PRO/II software, and the user is not normally required to enter it. In the unlikely case where all components are involved in performance specifications, an additional dummy component must be added to the component list in the Component Data Category, and it must be designated as the key. In rare circumstances, changing the KEY component will enhance convergence. The KEY entry is available only for the SURE algorithm and has no relevance to IO or CHEMDIST.

SURE STOP

CAVE

KEY

Chapter 12.3

SURE ALGORITHM 393

FREEWATER

This option is relevant only for water-hydrocarbon systems. In such systems, excess free water is normally allowed to appear only at the condenser or tray 1 and is automatically decanted. When using the FREEWATER option, a separate free water phase may exist on any or all trays in the column. In the latter case, free water can be removed separately on trays with designated water traps as WATER product streams.

Examples
E12.3-1: A column with 25 trays is to use the SURE algorithm with a maximum

of 12 iterations. Free water decant for multiple trays is chosen.

PARAMETER TRAYS=25, SURE=12, FREEWATER

Products (required)
PRODUCT OVHD(M or LV or WT, )= sid, value, BTMS(M or LV or WT, )= sid, value, {LDRAW(M or LV or WT, urate)= sid, trayno, value/...,}, {VDRAW(M or LV or WT or GV, unit)= sid, trayno, value/...,}, (FREEWATER not active) {WATER(M or LV or WT, urate)= sid, 1, value or (FREEWATER active) {WATER(M or LV or WT, urate)= sid, trayno, value/...} (VLLE active) {L1DRAW(M or LV or WT, urate)= sid, trayno, value/} (VLLE active) {L2DRAW(M or LV or WT, urate)= sid, trayno, value/...}

The PRODUCT statement is required and identifies all of the real products from the column. Section 12.1, Column Input, describes all the keywords used in the PRODUCT statement except L1DRAW and L2DRAW: L1DRAW or L2DRAW may be used in conjunction with a VLLE thermo method only. L1DRAW refers to the total draw of the first liquid phase with primary component defined on the thermo METHOD statement L1KEY entry. L2DRAW refers to the second liquid phase defined by the thermo METHOD statement L2KEY entry. Only one of these can be used for any given tray. SPECIFICATION statement or VARIABLE entries may not refer to the streams defined by these statements. trayno L1DRAW or The draw tray number. VLLE needs to be active for all trays < trayno (all trays above and including trayno).

Chapter 12.3

SURE ALGORITHM 394

L2DRAW value An estimate of the total draw rate in moles per unit time (default) or liquid volume or weight per time. PRO/II software will determine the actual amount available for the total draw.

For three-phase distillation (distillation using a VLLE thermo method), it is possible to designate a total draw from the condenser of either phase one or phase two liquid by using L1DRAW or L2DRAW. The remaining liquid phase constitutes the liquid product (if any). All five condenser types as described in Section 12.1, Column Input, are valid.

Example
E12.3-2:
THERMODYNAMIC DATA METHODS SYSTEM=SRKKD, KVALUE(VLE) = SRKKD, SET=SET01, & DEFAULT METHODS SYSTEM=SRKKD, KVALUE(VLLE) =SRKKD, L1KEY= 5, & L2KEY =13, SET=SET02 COLUMN PRODUCT OVHD=1,50, BTMS=2, & LDRAW=3,1,100, L2DRAW=4,1,50 CONDENSERTYPE = MIXED METHODS SET= SET02,1/SET01,20

In this example, there are an estimated 50 moles of vapor product stream 1, 100 moles of phase 1 liquid product stream 3 and a total draw phase 2 liquid product stream 4. The reflux has the same composition as the stream 3. Only tray one (the condenser) is considered for three-phase calculations.

Chapter 12.3

SURE ALGORITHM 395

Figure 12.3-1: Three-Phase Condenser

Performing Homotopy Analysis (optional)

HOMOTOPY SPECIFICATION SPECIFICATION=specno, INITIAL=value, ITERATIONS=10, HVARYFLAG={0,1}

This entry requires a positive integer specification number. The specification number is based on the order of specifications listed for the column of interest, starting at 1. For merged columns, each column section requires its own homotopy statement, and should refer to the internal SPEC number for that section. There can be at most one homotopy statement for any internal SPEC. This entry requires a real number for the initial value of the SPEC variable, which is converged through homotopy. This entry requires a non-negative integer. This is the number of homotopy iterations in which the final value for the SPEC will be achieved. Keyword flag that turns on homotopy calculations..

INITIAL ITERATIONS

HVARYFLAG

Specifying HVARYFLAG (or HVARYFLAG=1) indicates that if the SPEC value stated on the corresponding SPEC statement is altered by another unit operation (typically a controller), then the homotopy iterations are carried out to satisfy the altered SPEC as well. In this case, the INITIAL value defaults to the last converged value. The number of ITERATIONS is the same as specified earlier. The default value is zero (HVARYFLAG=0), which turns off the option.

Chapter 12.3

SURE ALGORITHM 396

12.4 CHEMDIST Algorithm

The chemicals distillation algorithm (CHEMDIST) is particularly well suited for solving difficult, non-ideal distillation problems. The CHEMDIST algorithm uses liquid activity coefficients and vapor phase fugacities directly, so CHEMDIST is applicable only when liquid activity or advanced equation of state methods are chosen in the Thermodynamic Data Category. CHEMDIST handles both vaporliquid equilibrium and vapor-liquid-liquid equilibrium problems. In general, the CHEMDIST algorithm is the best method for three-phase distillation problems, or for two-phase problems when the IO algorithm encounters difficulty.

Keyword Summary Unit Identification (required)

COLUMN UID=uid, {NAME=text}

Column Parameters (required)

PARAMETER TRAY=value, CHEMDIST=20 DAMP=1.0, ERRINC=1.0, CUTOFF=1.0E -8 CVAR = LOG or LINEAR or ADAPTIVE

Feeds and Products (required)

FEED sid, trayno/..., NOTSEPARATE, SEPARATE, SUPERCEDE=ON or OFF OVHD(M or LV or WT, urate)= sid, value, OVHD(L1 or L2, M or LV or WT, urate)= sid, value BTMS(M or LV or WT, urate)= sid, value, {LDRAW(M or LV or WT, urate)= sid, trayno, value/...,}, {VDRAW(M or LV or WT or GV, urate)= sid, trayno, value/...,}, {L1DRAW(M or LV or WT, urate)= sid, trayno, value/...} {L2DRAW(M or LV or WT, urate)= sid, trayno, value/...} {L1PART(M or LV or WT, urate)= sid, trayno, value/...}, {L2PART(M or LV or WT, urate)= sid, trayno, value/...}

PRODUCT

{ } entries are optional values given are defaults

Chapter 12.4

( ) keyword qualifiers underlined keywords are default.

CHEMDIST ALGORITHM 397

Column Pseudo Products (optional)

TFLOW {NET(V or L) = sid, trayno/..., TOTAL(V or L) = sid, trayno/...

Condenser Type (optional - not allowed in IO side strippers)

CONDENSER TYPE=PART or MIXED or BUBB or TFIX or DTBB, {PRESSURE(upres)=value}, TEMP(utemp)=value(for TFIX condensers only) DT(utemp)=value (for DTBB condensers only) {TESTIMATE(utemp)=value}

Reboiler (optional)
REBOILER TYPE=KETTLE, BAFFLE=NO or YES, {RATE(M or WT or LV)=value or LFRAC(M or WT or LV)=value or VFRAC(M or WT or LV)=value or TEMP(utemp)=value or DT(utemp)=value}, {LFEST=value, VFEST=value, RTEST=value}

If the reboiler is referenced from outside the column, you must enter it using the REBOILER statement, rather than through a heater on the last tray. CHEMDIST requires a REBOILER TYPE=KETTLE statement if the reboiler is referenced from outside the column or if the user wants a reboiler on importing into PRO/II.

Condenser, Reboiler, Side Heater/Coolers (optional)

DUTY idno, trayno, value/....

(Duty in millions of energy/time units. HEAT is an alternate name for DUTY)

Column Heat Loss/Gain (optional)

QSPEC(uduty)=trayno, value/ ... or QCOLUMN QCOND(uduty) =value, QREBO(uduty)=value, QCOL(uduty)=value or QTRAY(uduty)=value

(Duty in millions of energy/time units.)

Chapter 12.4

CHEMDIST ALGORITHM 398

Tray Pressure (required)

PRESSURE(upres) tno, value/.... or PSPEC PTOP(upres)=value, DPCOL(upres)= 0.0 or DPTRAY(upres)=value

Initial Estimate Generator (optional)

ESTIMATE MODEL= SIMPLE or CONVENTIONAL or REFINING or CHEM {CTEMP(utemp)=value, TTEMP(utemp)=value, BTEMP(utemp)=value, RTEMP(utemp)=value}, RRATIO=(LD or L1 or L2 or LF)=3 or REFLUX=(L or L1 or L2)=value

The RRATIO qualifiers are defined as follows: LD is the liquid to distillate ratio. LF is the liquid product to feed ratio. L1 is the liquid 1 to liquid 1 distillate ratio. L2 is the liquid 2 to liquid 2 distillate ratio.

User-supplied Profile Estimates (optional)

{TEMPERATURE(utemp) trayno, value/...}, {VAPOR(M or WT or LV or GV) trayno, value/...}, {LIQUID(M or LV or WT) trayno, value/...} {CESTIMATE(L or V) trayno, x1, x2,.../...}

Performance Specifications (Usually required)

Specifying a product stream property: SPEC({CHANGE}) STREAM = sid, <property 1>, PHASE=T or L or V, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value} Specifying an internal stream property: SPEC({CHANGE}) <property 1>, PHASE=L or V, TRAY=trayno, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

{ } entries are optional values given are defaults

Chapter 12.4

( ) keyword qualifiers underlined keywords are default.

CHEMDIST ALGORITHM 399

Specifying reflux or reflux ratio: SPEC({CHANGE}) REFLUX(M or WT or LV or GV) or RRATIO(M or W or LV or GV), PHASE=L or L1 or L2 WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Specification Variables (one for each SPECIFICATION statement)

VARY DUTY=idno,..., DRAW=sid,..., FEED=sid,... (HEAT is an alternate name for DUTY).

Print Options (optional - ignored in side strippers)

PRINT ITER=NONE or PARTIAL or ESTIMATE or ALL PROPTABLES=BRIEF or PART or ALL, {RECOVERY}, {TEFF}, {TLOAD, DIAGRAM}, {PROFILE=NONE or ESTIMATE or ALL or FINAL} {COMPOSITIONS=M and/or WT}, { KVALUE}, {KEYL=i, j, KEYH=k, l}, {SUMMARY=WT or GV or LV} {, FRIDATA}

Performing Homotopy Analysis (optional)

HOMOTOPY SPECIFICATION=specno, INITIAL=value, ITERATIONS=10, HVARYFLAG={0,1}

Plotting Results (optional)

PLOT {PROFILE}, {XCOMP=i, j / k, l /...}, {YCOMP=m, n / o, p /...}, {LOG}, {SFACTOR}

Defining Column Parameters (optional - Section 10.5)

DEFINE <property> AS <reference 1>, <property 1>, {<operator>, value or <reference 2>, <property 2>}

Hydraulics Calculations (optional - refer to Section 12.7)

Chapter 12.4

CHEMDIST ALGORITHM 400

TSIZE

SECTION(idno)=tno1,tno2, VALVE or SIEVE or CAP, PASSES=value, SF=1.0, SPACING(TRAY, IN)=24.0, DMIN(IN)=15, FF=value, {DPCALC=1.0} SECTION(idno)=tno1,tno2, V1 or V4 or SIEVE or CAP, PASSES=1, SF=1.0, SPACING(TRAY, IN)=24.0, DIAMETER(TRAY, uflen)=value, THICKNESS(DECK,GAUGE, uflen)=14, THICKNESS(VALVE, GAUGE, uflen)=16, {NUMBER(VALVES or CAPS)=value}, {SPACING(CAP, uflen)=value}, DIAMETER(VALVE or SIEVEHOLE or CAP, uflen)=value, HOLEAREA(upct)=12.0, MATERIAL(VALVE)=SS, WEIR(uflen)=value, DCC(unit)=value, DCW(uflen)= defvalue1,...,defvalue8, {DPCALC=1.0}

TRATE

(Random packing) PACKING SECTION(idno)=tno1, tno2, TYPE=itype, SIZE(uflen)=value, {FACTOR(FT or M)=value}, {HEIGHT(uleng)=value or HETP(unit)=value}, HMETHOD=FRANK, DPMETHOD=NORTON, {DIAMETER(uflen)=value}, {DPSECTION(upres)=value or DPPACK(upres, uleng)=value}, FLMETHOD or FLOOD(uvelo)=value, DESIGN(uvelo)=value, FLAPPROACH=0.5 or CSMETHOD, CSMAX(uvelo)=value, and/or CSDESIGN(uvelo)=value, CSAPPROACH=0.88 (Structured packing) PACKING SECTION(idno)=a, b, SULZER=itype, {HEIGHT(uleng)=value or HETP(uleng)=value}, {DIAMETER(uflen)=value or CAPACITY(uvelo)=value}

Tolerances (optional Section 12.1)

TOLERANCE EQUILBRIUM=value, ENTHALPY= value, COMP= value

Thermodynamic Set Selection

METHOD SET=setid, trayno/... VLLECHECK CHECK=ON or OFF, TRAYS=value, SET=setid

Chapter 12.4

CHEMDIST ALGORITHM 401

Tray Efficiencies (optional Section 12.1)

TEFF( VAPORIZATION ) CEFF(VAPORIZATION) EFACTOR value trayno, value/... trayno, i, value/...

General Information
Methodology
CHEMDIST uses a modified Naphtali-Sandholm algorithm with a matrix solver developed at SimSci. Liquid activity coefficients and vapor phase fugacities are used directly, rather than being converted to K-values. Mole fractions undergo a non-linear mapping which improves convergence.

Three-Phase Distillation
The presence of two liquid phases is automatically detected and taken into account provided the SET selected on the METHOD statement supports vaporliquid-liquid equilibrium (VLLE) calculations. The two liquid phases are identified as L1 and L2. PRO/II software usually defines the heavier (most often aqueous) phase to be L2. For example, in an ethanol-benzene-water system, the benzene rich phase is designated as L1 and the aqueous phase is designated as L2. To designate a total liquid draw of the aqueous phase at the condenser, specify an L2DRAW at tray 1. The L1KEY and L2KEY provided by the user is only for flash initialization. The L2 phase will be the heavy phase regardless of what is specified in the L2KEY. If the user designates VLLE calculations for part of the column and VLE for the rest, PRO/II software checks the VLE trays in the converged solution for possible VLLE behavior. If VLLE behavior is found, the column may be re-solved according to the rules for the VLLECHECK statement. VLLE trays are added one tray at a time resulting in a stable solution path. Limitations CHEMDIST does not support pump-arounds and LDRAW with VLLE thermo sets. Certain specification types are not allowed as described in the Input Description below. Most of the keyword input for the CHEMDIST algorithm is described in Section 12.1, Column Input. Features unique to CHEMDIST are described below.

Input Description

Chapter 12.4

CHEMDIST ALGORITHM 402

Unit Identification (required - Section 12.1)

The CHEMDIST algorithm does not support SIDESTRIPPERS or SIDERECTIFIERS.

Column Parameters (required)

PARAMETER TRAY=value, CHEMDIST=20, DAMP=1.0, ERRINC=100, CUTOFF=1.0E-8, CVAR = LOG or LINEAR or ADAPTIVE

The PARAMETER statement sets the number of trays in the column, selects the CHEMDIST algorithm and a number of parameters relating to the CHEMDIST algorithm. TRAY This entry is required and specifies the number of trays in the column, including the condenser and reboiler (if present). Anywhere from two to unlimited trays are allowed. Selects the CHEMDIST algorithm. An integer argument specifies the number of iterations. The default is CHEMDIST=20. Supplying a DAMP factor of less than 1.0 reduces the magnitude of the composition update from one iteration to the next and may increase the likelihood of convergence at the expense of CPU time. The default is DAMP=1.0. This limits the size of the sum of the errors increase from iteration to iteration. The default value is 100, which means that the sum of the errors can increase two orders of magnitude between consecutive iterations. Should the sum of the errors increase beyond that, the step size is decreased. Note that the CHEMDIST algorithm sometimes requires a significant increase in the sum of the errors before a converging path is obtained. The ERRINC entry restricts the initial diverging step from traveling so far that it cannot recover. This entry controls the use of the damping factor. When the sum of the errors is larger than the CUTOFF value, the damping factor supplied by the DAMP keyword is used. Should the sum of errors become smaller than the CUTOFF value, the default damping factor of 1.0 is used. The default -8 CUTOFF value is 1.0 x 10 . This option specifies the mathematical basis for composition calculations. Different options may enhance convergence in certain circumstances. In particular, the ADAPTIVE option is

CHEMDIST

DAMP

ERRINC

CUTOFF

CVAR

Chapter 12.4

CHEMDIST ALGORITHM 403

useful in simulations having trace components in the feeds or on trays at final solution. Use of CVAR is not allowed for VLLE systems, or columns with tray efficiencies. CVAR is compatible with reactive distillation. LOG ChemDist solves all components using the natural logarithms of their mole fractions as iteration variables. This enhances convergence of highly non-linear VLE equations because the log form significantly reduces the non-linearity of the equation forms. It is the default, and usually should be used. A draw-back of using the logarithm form for compositions is that it may reduce the accuracy of the matrix inversion. This is due to scaling issues introduced by the presence of trace components in the Jacobian matrix. LINEAR When using this option, ChemDist solves all component compositions using the mole fractions (not their logarithms) as iteration variables. The LINEAR option is recommended when using ideal thermodynamic methods. Experience shows that the LOG option usually converges better than the LINEAR option for non-ideal thermodynamic systems. ADAPTIVE This is a hybrid of the LOG and LINEAR options. Calculations begin using the natural logarithms of the mole fractions as iteration variables. At the beginning of each iteration, trace components are identified on each tray, and their logarithmic compositions are converted back to (linear) mole fractions. Once on the LINEAR basis, components are not switched back to the LOG basis. When trace components are present on multiple trays at the final solution, the ADAPTIVE option usually works well to speed convergence (sometimes greatly) by requiring fewer iterations.

Example: A non-ideal distillation with 25 trays is to use the CHEMDIST algorithm with a maximum of 12 iterations. The default CVAR=LOG declared explicitly for demonstration purposes.
PARA CHEMDIST=12, TRAYS=25, CVAR = LOG

Feeds and Products (required)

FEED sid, trayno/..., NOTSEPARATE, SEPARATE, SUPERCEDE=ON or OFF

Chapter 12.4

CHEMDIST ALGORITHM 404

PRODUCT

OVHD(M or LV or WT, urate)= sid, value, OVHD(L1 or L2, M or LV or WT, urate)= sid, value, BTMS(M or LV or WT, urate)= sid, value, {LDRAW(M or LV or WT, urate)= sid, trayno, value/...,}, {VDRAW(M or LV or WT or GV, urate)= sid, trayno, value/...,}, {L1DRAW(M or LV or WT, urate)= sid, trayno, value/...} {L2DRAW(M or LV or WT, urate)= sid, trayno, value/...} {L1PART(M or LV or WT, urate)= sid, trayno, value/...}, {L2PART(M or LV or WT, urate)= sid, trayno, value/...}

The PRODUCT statement is required and identifies all of the real products from the column. OVHD Identifies the overhead product stream, sid. For PARTIAL and MIXED condensers, or for columns without condensers, this stream is the vapor phase product. CHEMDIST columns with no overhead vapor product must have a condenser of type BUBB, TFIXED or DTBB. If a single liquid phase or bulk liquid phase is to be drawn from the condenser, it becomes the OVHD product. If there are two liquid phase condenser products, there are several possible condenser configurations as described above under General Information. Only one liquid phase product can be defined by the OVHD keyword, and that phase is identified by the L1 or L2 product. If the second liquid phase is also a column product, it will be identified with the L1PART, L2PART, L1DRAW or L2DRAW statements described below. value An estimate of the overhead product in moles per time (default units) or liquid volume or weight per time. This rate estimate is required if a rate estimate is not given using the BTMS keyword.

BTMS

Identifies the bottoms product stream, sid. value An estimate of the bottoms product in moles per time (default units) or liquid volume or weight per time. This rate estimate is required if an estimate is not given using the OVHD keyword.

Note About Estimate Normalization: When estimates are provided for both OVHD and BTMS rates, the estimates are normalized so the summation of all column products matches the total feed when the column solves for the first time. When the column is in a recycle, the

Chapter 12.4

CHEMDIST ALGORITHM 405

same normalization is applied when the column was not converged on the immediately previous recycle calculation. LDRAW, VDRAW Identifies liquid or vapor side draws respectively. An unlimited number of draws are permitted for all trays. trayno The draw tray number.

value The actual side draw rate unless the draw is declared as a variable on the VARY statement, in which case value is an estimate of the side draw rate. For variable streams, the rate may be specified on a molar (default) or liquid volume or weight per unit time basis (and on a gas volume basis for vapor side draws). For fixed streams, the actual rate must be specified on a molar basis and as the steam molecular weight is not known at the time of the initial column estimate. L1DRAW or L2DRAW or L1PART or L2PART L1DRAW and L2DRAW are total draws of the L1 and L2 liquid phases respectively. L1PART and L2PART are partial draws and are valid only for condenser product streams. trayno The draw tray number. Must be equal to 1 for L1PART AND L2PART. May equal any tray number for L1DRAW or L2DRAW. value For L1DRAW and L2DRAW, an estimate of the total draw rate in moles per unit time (default units) or liquid volume or weight per time. PRO/II software determines the actual amount available for the total draw. For L1PART and L2PART, the actual side draw rate in moles per unit time unless the draw is declared as a variable on the VARY statement in which case value is an estimate of the side draw rate. For a variable stream, the draw rate may be given in moles per unit time (default units) or liquid volume or weight per time. A special case exists when one liquid phase is totally drawn as a product, and the second liquid phase is totally refluxed. Assuming the L1 phase is the overhead product, the following diagram demonstrates how this configuration should be modeled.

Chapter 12.4

CHEMDIST ALGORITHM 406

Figure 12.4-1

The L1 phase reflux is included as part of the matrix, but its rate is specified as zero. In this case, the input file would show:
COLUMN PARAMETER CHEMDIST PROD OVHD(L1)= A, , SPEC REFLUX, PHASE-L1, VALUE=0.0

Example: Stream BT is the bottom product. Stream LD1 is the hydrocarbon phase liquid product from the condenser and LD2 is the aqueous phase which is being totally drawn. A bulk phase (or possibly single phase) stream is drawn from tray 5. The overhead and L2DRAW rates are estimates. The LDRAW rate is fixed unless varied on a VARY statement.
PROD OVHD(L1)=LD1, 121, L2DRAW=LD2, 1, 50, & LDRAW=SD, 5 100, BTMS=BT

Pumparounds and Bypasses

Not available with CHEMDIST.

Performance Specifications (Usually required - Sections 10.4, 12.1)

The CHEMDIST algorithm uses the generalized specification format documented in Section 10.4. Documentation for features pertaining to COLUMN specifications is repeated in Section 12.1. The available specifications, shown below, are not as extensive as the IO and SURE algorithms.

Chapter 12.4

CHEMDIST ALGORITHM 407

Table 12.4-1 Available ChemDist Specifications Available Product and Internal Stream Specifications: RATE(basis, urate) RATE(basis, urate), COMP= i, j FRACTION(basis), COMP= i, j PERCENT(basis), COMP= i, j PPM(basis), COMP=i,j Additional Specifications TEMP(utemp), TRAY = trayno REFLUX(L or L1 or L2) RRATIO(LD or LF or L1 or L2) DUTY(idno, uduty) Available <operators> RATIO (alias DIVIDE)

Tray Efficiencies (optional Section 12.1)

TEFF(VAPORIZATION) trayno, value/... CEFF(VAPORIZATION) trayno, i, value/... EFACTOR value

Testing for VLLE Trays and Automatic Rerun

VLLECHECK CHECK=ON or OFF, TRAYS=value, SET=setid

PRO/II software initially determines whether a tray can exhibit VLLE or VLE only behavior by means of the METHOD set for that tray. If CHECK is set to ON, the CHEMDIST column algorithm will automatically test for VLLE behavior on trays designated as VLE trays. Depending on the entries specified on the VLLECHECK statement, PRO/II software will automatically switch trays from VLE to VLLE, one tray at a time, and re-solve the column. The default values for these entries depends on context as shown in Table 12.4-2.

Chapter 12.4

CHEMDIST ALGORITHM 408

Table 12.4-2 Defaults for VLLECHECK Statement VLLE trays specified in COLUMN input. No VLLECHECK statement given. VLLE trays specified in COLUMN input. VLLECHECK statement given. VLLE trays not specified in column input. CHECK ON TRAYS 0 SET First VLLE set from top. First VLLE set from top. n/a

ON

OFF

Number of trays in column n/a

It is often desirable to initially designate a majority - if not all - trays below the condenser as VLE trays, even when it is known that VLLE trays exist. The CHEMDIST algorithm uses considerably more CPU time when it has to rigorously solve for two liquid phases on each tray. As VLLE trays are added, the converged solution profiles from the VLE case are used as the starting point for the new case. Convergence stability and CPU time are often improved by this technique. CHECK When set to ON, PRO/II software will verify that each tray designated by the user as a VLE tray does not, in fact, contain two liquid phases. A warning will be issued for each tray on which PRO/II software finds two liquid phases. The VLLE METHOD set used for this test is given by the SET entry. This entry controls the number of trays to switch, one tray at a time, from VLE to VLLE. When VLLE trays are found in the CHECK=ON test, the first tray from the top that fails the test is switched to the VLLE set. The column will then be re-solved. If the VLLECHECK statement is not present, the default value for this is 0 (i. e., automatic re-solving is turned off). When the VLLECHECK statement is present, the default is the number of column trays (i. e., the algorithm will continue to solve until every tray that proves to contain VLLE is in fact solved with a VLLE METHOD set). It may be desirable to limit the number of trays that can switch from VLE to VLLE. For example, a column with a large number of trays may require an inordinate amount of CPU time if VLLE trays are found when none are anticipated or desired.

TRAYS

Chapter 12.4

CHEMDIST ALGORITHM 409

SET

The setid entry is the METHOD set to be used by CHEMDIST for VLLE testing and column re-solving. This set must support VLLE. When the column is initially given at least one METHOD set that supports VLLE, the default setid will be the VLLE set closest to the top of the column. For most azeotropic distillation models, this will be the condenser METHOD set. The setid entry does not overwrite the setid given on the METHOD statements for trays that are initially specified as supporting VLLE.

Performing Homotopy Analysis (optional)

HOMOTOPY SPECIFICATION=specno, INITIAL=value, ITERATIONS=10, HVARYFLAG={0,1}

SPECIFICATION

This entry requires a positive integer specification number. The specification number is based on the order of specifications listed for the column of interest, starting at 1. For merged columns, each column section requires its own homotopy statement, and should refer to the internal SPEC number for that section. There can be at most one homotopy statement for any internal SPEC. This entry requires a real number for the initial value of the SPEC variable which is converged through homotopy. This entry requires a non-negative integer. This is the number of homotopy iterations in which the final value for the SPEC will be achieved. The presence of this flag (HVARYFLAG or HVARYFLAG=1) indicates that if the SPEC value stated on the corresponding SPEC statement is altered by another unit operation (typically a controller), then the homotopy iterations are carried out to satisfy the altered SPEC as well. In this case, the INITIAL value defaults to the last converged value. The number of ITERATIONS is the same as specified earlier. The default value for this flag is zero, which turns off the HVARYFLAG option.

INITIAL

ITERATIONS

HVARYFLAG

Chapter 12.4

CHEMDIST ALGORITHM 410

Examples
E12.4-1: Methanol Dryer A water/methanol stream is to be split in a 15 tray column operating at 760 mmHg. The bottoms must have a composition of 0.015% methanol, and the overheads must contain 2.0% water. The CHEM initial estimate generator is used with an estimated reflux ratio of 1.5.
Figure 12.4-2 TITLE PROJECT=METHANOL DRIER DIMENSION METRIC, PRESSURE=MMHG COMPONENT DATA LIBID 1,METHANOL/2,WATER THERMODYNAMIC DATA METHOD SYST=NRTL KVALUE NRTL(K) 1,2,,36.2931,,293.2666,0.810170 STREAMS PROP STREAM=1, PHASE=L, & PRESSURE=760, COMP=420/1010 UNITS COLUMN UID=V-1,NAME=DRYER PARA TRAY=15,CHEM FEED 1,8 PROD OVHD=2V,420, BTMS=3V PSPE PTOP=760 COND TYPE=BUBB, PRESSURE=760 HEAT 1,1/2,15 SPEC STREAM=3V,PERCENT,COMP=1,VALUE=0.015 SPEC STREAM=2V,PERCENT,COMP=2,VALUE=2.0 VARY HEAT=1,2 ESTI MODEL=CHEM,RRATIO=1.5

E12.4-2: Azeotropic Distillation In the following example, the condenser has two liquid phases. The L1 liquid phase is split between product and reflux, the L2 phase is totally drawn. Two thermodynamic data sets are used for this simulation: SET02 is capable of predicting vapor-liquid-liquid equilibrium and is used for tray 1. SET01 is valid for vapor-liquid equilibrium, so PRO/II software saves CPU time by not attempting VLLE calculations for trays 2 through 11. Note that the 14 value given with the L2DRAW keyword is an estimated mole rate only. Since L2DRAW is a total draw of the L2 phase, PRO/II software will calculate the total draw available.

Chapter 12.4

CHEMDIST ALGORITHM 411

Figure 12.4-3 COLUMN UID=1, NAME=COLUMN PARAM TRAY=11, CHEM FEED 1,5, SEPARATE PROD OVHD(L1)=1OL1,16, L2DRAW=1L2,1,14, & BTMS=1BT CONDENSER TYPE=BUBB, PRESSURE=15.5 DUTY 1,1/2,11 VARY DUTY=1,2 PSPEC TOP=15.5, DPCOL=0.5 PRINT ITER=NONE, PROP=PART ESTI MODEL=CHEM SPEC STREAM=1BT, RATE(M), VALUE=968.7 SPEC TRAY=2, PHASE=L, RATE, VALUE=16.7961 METHOD SET=SET02,1/SET01,11

Chapter 12.4

CHEMDIST ALGORITHM 412

12.5 REACTIVE Distillation

Keyword Summary Unit Operation Category (Column Unit) Assigning Reaction Sets to Column Trays (required)
RXTRAY REFERENCE=refsetid, {LOCAL=localset, KPROCEDURE=procedureid, KSUBROUTINE=subroutineid,} TRAY=i, {j}/ ...

Defining Tray Volume (optional)

LVOL(ulvol) i, value / ... VVOL(uvvol) i, value / ...

Defining Segment Volume Percent (optional, RATEFRAC only)

SEGL(upct) i, value / ... SEGV(upct) i, value / ...

Specification Variables (optional)

VARY VOLU, START= i, END= j

Controlling Reaction Parameters

RXPARAM {EQITER= 0 and {EQINIT= 1.0}, {VITER= 0 and VINIT= 1.0}

Performing Homotopy Analysis (optional)

HOMOTOPY SPEC= i, INITIAL= value, ITER= 10, HVARYFLAG

Declaring Polymerization Components (optional)

Chapter 12.5

REACTIVE DISTILLATION 413

RXPOLYMER(V)

COMPONENT= i / ...

Including a Nonvolatile Component in a Boiling Pot Reactor

(optional CHEMDIST only)
NONVOL COMPONENT= i, CHARGE(M or WT)= value or FRACTION(M or WT)=value

Defining Reaction Parameters (optional)

DEFINE SET=setid, REACTION= reactionid, {COMPONENT=1}, <property>, AS <reference 1>, <property 1>, {<operator>, <reference 2>, <property 2>}

Reaction Data Category Reaction Set Identification (required)

RXSET LOCAL=localsetid, NAME=text

Individual Reaction Identification (required)

REACTION ID=reactionid, NAME=text, {COPTION= kinetics or equilibrium or conversion}

Reaction Definition (At least 1 reaction required in each reaction set.) Reaction Kinetics Data (optional)
KINETIC PEXP(utemp, uwt, uvolu, upres, utime)=1.0, ACTIVATION(uenth)=0.0, TEXPONENT=0.0 DEFAULT=L or V or L1 or L2, {COMPONENT= i, phase / j, phase /...} VAPOR=CONCENTRATION or PARTIAL PRESSURE or FUGACITY or MOLEFRACTION or MASSFRACTION, LIQUID=CONCENTRATION or FUGACITY or ACTIVITY or MOLEFRACTION or MASSFRACTION i, value/....

KPHASE KBASIS

KORDER

{ } entries are optional values given are defaults

Chapter 12.5

( ) keyword qualifiers underlined keywords are default.

REACTIVE DISTILLATION 414

Reaction Equilibrium Data (optional)

EQUILIBRIUM( utemp, uweight, uvolume, upres) A=value, B=value, C=value, D=value, E=value, F=value, G=value, H=value EPHASE EBASIS DEFAULT=L or V or L1 or L2, {COMPONENT= i, phase / j, phase/...} VAPOR=CONCENTRATION or PARTIAL PRESSURE or FUGACITY or MOLEFRACTION or MASSFRACTION, LIQUID=CONCENTRATION or FUGACITY or ACTIVITY or MOLEFRACTION or MASSFRACTION i, value/ j, value /...

EEXPONENT

Reaction Conversion Data (optional)

CONVERSION(utemp) C0=1.0, C1=0.0, C2=0.0 CBASE COMP=i

General Information
Reactive distillation allows rigorous modeling of reactions in a CHEMDIST or LLEX column. Sets of reactions optionally defined in the Reaction Data Category of input may be assigned to any stages in the column. Inline procedures, defined in the input file, may be utilized in place of the built-in reaction kinetics to solve for reaction rates. Calculator blocks may be used to supply various reaction parameters dynamically during flowsheet calculations by using DEFINE statements. The reaction volume of column trays may be varied to satisfy Generalized Performance Specifications. These flexible features make reactive distillation a very powerful modeling tool. The reaction data sets defined in Section 10.8 are used for all reaction units in the entire flowsheet.

Restrictions
In the current release of PRO/II software, reactive distillation is available ONLY with the CHEMDIST or LLEX column algorithms. Users wishing to use the reactive distillation feature should be familiar with the general distillation facilities, described in Sections 12 and 12.1 of this manual. Additionally, users should become well acquainted with the CHEMDIST and LLEX algorithms described in Section 12.4, ChemDist Algorithm, and Section 12.9, Liquid-Liquid Extraction. Some restrictions apply to the use of reactive distillation:

{ } entries are optional values given are defaults

Chapter 12.5

( ) keyword qualifiers underlined keywords are default.

REACTIVE DISTILLATION 415

No liquid-phase reactions are allowed on stages having two liquid phases with the CHEMDIST algorithm. Solids cannot participate in any reactions. No liquid-solid (LS) components are allowed. No electrolyte thermodynamic methods are allowed (see ELDIST). No mixed electrolyte/non-electrolyte thermodynamics are allowed. Non-molecular components are not allowed.

Features
Most of the major features of reactive distillation are summarized below. The Input Description and Examples later in this section provide more complete information. The RXTRAY statement assigns sets of reactions, defined in the Reaction Data Category, to trays in the distillation column. Mixed simultaneous kinetic, conversion, and equilibrium reactions, in the liquid and vapor phases, may occur on any tray(s). The CHEMDIST or LLEX column may be configured with a single tray, and in this configuration may serve as a two-phase reactor model. Setting the bottoms product rate to zero in a CHEMDIST column allows modeling a boiling pot reactor, or a column situated on top of a boiling pot reactor. In either case, the boiling pot reactor always occupies the bottom tray of the column. A single nonvolatile component (often a catalyst) may be included in a boiling pot reactor model. The LVOL and VVOL statements allow specifying the volume of any stages in the column. In the RATEFRAC model only, the SEGV and SEGL statements allow specifying the vapor and liquid volume percentages of any rate-based (nonequilibrium) stages in the column. The volume percentages do not apply to equilibrium stages. If data is supplied for a single tray, it is copied to all the trays. Data supplied for multiple trays is interpolated to fill for all trays. The acceptable range of percentage values is from 0 to 100 percent. The volume of one or more reactive stages in the column may be used as a variable that is manipulated to converge a Generalized Specification. Homotopy analysis is available for studying the effects of permutating Generalized Specifications and tray volumes. Systematically increasing tray volumes to very large values is particularly useful for determining the equilibrium compositions for reversible kinetic reactions.

Chapter 12.5

REACTIVE DISTILLATION 416

To match plant data, reaction parameters can be manipulated parametrically by a CONTROLLER, MVC or OPTIMIZER. Vapor phase components that polymerize may be marked for more rigorous modeling of their reactions. Reactive distillation uses an elemental basis for enthalpy calculations. Heterogeneous reactions, i.e., reactions involving reactants from different phases are supported.

Important Usage Notes

All reactions must be defined in sets in the Reaction Data Category of input. If only one reaction is present, it still must be defined within a reaction set. All reaction identifiers within a given reaction set must be unique. If the same reaction appears in more than one reaction set, the data must be repeated. Within individual unit operations, assign reaction sets to column trays using RXTRAY statements.

Input Description Assigning Reaction Sets To Column Trays (required)

RXTRAY REFERENCE=refsetid, {LOCAL=localset, KPROCEDURE=procedureid, KSUBROUTINE=subroutineid,} TRAY=i, {j}/ ...

The RXTRAY statement is the only statement that assigns reaction sets to distillation trays. Reactive distillation cannot occur unless at least one reaction set is assigned to at least one tray in the column. Reactive distillation models compute heat of reaction from heat of formation data, and therefore ignore heat of reaction data supplied by the user in the reaction data sets (Section 10.8).
REFERENCE The identifier (containing up to 12 alphanumeric characters) of a reaction set being assigned to a column tray. Each assigned set of reactions must be defined in the Reaction Data Category of input. Only reaction SETS are accessed; all individual reactions must be defined within one or more reaction sets. Each reaction set may define an unlimited number of reactions, and any number of reaction sets may be assigned to any tray(s) in the column, without restriction. The identifier of a reaction set that is local to the column. The identifier for an in-line procedure that is local to the column. The ID may be up to 8 characters in length, and must be the same as

LOCAL KPROCEDURE

Chapter 12.5

REACTIVE DISTILLATION 417

defined in the PROCEDURE DATA section. KSUBROUTINE Identifier for a user-added subroutine written in FORTRAN. The subroutine identifier may be any of U1, U2, U3, U4, or U5, corresponding to UKIN1, UKIN2, UKIN3, UKIN4, and UKIN5 respectively. Supplying both i and j defines a range of trays to which the reaction set is assigned. If j is omitted, the reaction set is assigned to the single tray specified by i.

i, j

Defining Tray Volume (optional)

LVOL(ulvol) ntray, value / ... VVOL(uvvol) ntray, value / ...

The LVOL and VVOL statements respectively define the liquid and vapor volumes of column trays on which reactions occur. (ulvol or uvvol) The dimensional units used to supply the volumes. The LVOL statement accepts liquid volume units (ulvol), while the VVOL statement accepts vapor volume units (uvvol). If omitted, the problem input units for the appropriate volume basis apply. This is the (integer) number of the tray being assigned a volume. Liquid or vapor volume on tray ntray. Only the volumes of trays(ntray) specified in the LVOL and VVOL statements have non-zero (or user-specified) values. Reacting volumes of all other trays are zero. (See the SEGL and SEGV statements described below to declare reaction volume percentages of non-equilibrium segments in RATEFRAC columns). For heterogeneous reactions, the reaction phase and volume are defined as specified (or defaulted) in the PHASE keyword after respective reaction, e.g., if KPHASE DEFAULT=L is specified for a heterogeneous reaction, then the reaction phase would be liquid and the total conversion would be based upon the supplied value of LVOL.

ntray value

Chapter 12.5

REACTIVE DISTILLATION 418

Defining Segment Volume Percent (optional, RATEFRAC only)

SEGL(upct) nseg, value / ... SEGV(upct) nseg, value / ...

The SEGL and SEGV statements respectively define the percentage of liquid and vapor volume of column segments in which reactions occur. (Segments in PRO/II column models are the non-equilibrium analogs of equilibrium trays.) Refer to the LVOL and VVOL statements described above to specify reacting volumes for equilibrium trays. (upct) This qualifier declares the basis used to supply values . Options include FRACtion, PPM (parts per million), or PCT (i.e., percentage). If omitted, PCT (percentage) is assumed. This is the (integer) number of the segment being assigned a reaction volume percentage. The percentage of the liquid or vapor volume of the segment in which reactions take place. Only (rate-based, non-equilibrium) segments specified by SEGL and SEGV statements have non-zero (or user-specified) values. Reacting volumes of all other segments are zero.

nseg value

Specification Variables (optional)

VARY VOLU, START= i, END= j

Tray volume may be used as a variable when performing a reactive distillation simulation. For example, to specify the number of moles of a product when the required volume is unknown, the volume may be VARYed to meet the specification.
VOLU This keyword indicates that the tray volume is to be varied. This volume is any volume on the trays specified (i.e., vapor or liquid volume, or both). The number of the first tray to have its volume varied. The number of the last tray to have its volume varied.

START END

When the volume is varied for more than one stage, all stage volumes must be the same.

Chapter 12.5

REACTIVE DISTILLATION 419

Controlling Reaction Parameters (optional)

RXPARAM {EQITER= 0 and {EQINIT= 1.0}, {VITER= 0 and VINIT= 1.0}

When equilibrium or kinetic reactions are present, some reaction products may not be initially present in the feed streams, or the amount of these components may increase significantly as the reactions progress. The Initial Estimate Generator (IEG) neglects the contribution of reaction products when estimating the initial phase state. The reactive distillation algorithm contains logic to introduce reaction products gradually, to ensure smooth convergence. The RXPARAM statement directly controls specific reaction parameters in a stepwise manner to allow controlled introduction of reaction nonlinearities during the calculations, the default values are acceptable for most situations. The EQITER and EQINIT entries apply to any equilibrium reactions present, while VITER and VINIT apply to kinetic reactions.
EQITER If any equilibrium reactions are present, this specifies the number of solutions used to scale up the correction factor from the fraction specified by EQINIT to unity. T he final column solution dis played to the user includes the final (correct) value of the equilibrium cons tant. This factor scales down the error computed for the equilibrium reactions in the first EQITER solutions. T his effectively changes the equilibrium cons tant to match the equilibrium ratio at the s tart of the s olution, and gradually changes it to match the actual thermodynamic equilibrium ratio. G radually approaching the true equilibrium cons tant in this manner avoids very large changes to the dis tillation column variables (e.g., mole fractions , etc.) VITER specifies the number of solutions used to scale up the tray volumes from the initial value (optionally supplied by VINIT) to the actual volumes (specified by the user) on the LVOL and VVOL statements. T his has the effect of reducing the kinetic reaction rate in the initial solutions and gradually increas es the reaction rate to the final user specified value. Increas ing V IT E R often res ults in longer run times as more solutions are calculated, but more s table overall convergence as s maller volume changes are introduced between each s olution. T here may be some cas es where larger values of V IT E R may result in s horter run times if a large volume change results in a large number of iterations for that s olution. VINIT VINIT specifies the initial fraction of the actual volume used to compute the reaction rate for the first solution. During VITER iterations, the kinetic reaction volume used by the program is ramped from (actual volume * VINIT ) to the actual volume.

EQINIT

VITER

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REACTIVE DISTILLATION 420

Performing Homotopy Analysis (optional)

HOMOTOPY SPECIFICATION=specno, INITIAL=value, ITERATIONS=10, HVARYFLAG={0,1}

SPECIFICATION

This entry requires a positive integer specification number. The specification number is based on the order of specifications listed for the column of interest, starting at 1. For merged columns, each column section requires its own homotopy statement, and should refer to the internal SPEC number for that section. There can be at most one homotopy statement for any internal SPEC. This entry requires a real number for the initial value of the SPEC variable which is converged through homotopy. This entry requires a non-negative integer. This is the number of homotopy iterations in which the final value for the SPEC will be achieved. The presence of this flag (HVARYFLAG or HVARYFLAG=1) indicates that if the SPEC value stated on the corresponding SPEC statement is altered by another unit operation (typically a controller), then the homotopy iterations are carried out to satisfy the altered SPEC as well. In this case, the INITIAL value defaults to the last converged value. The number of ITERATIONS is the same as specified earlier. The default value for this flag is zero, which turns off the HVARYFLAG option.

INITIAL ITERATIONS

HVARYFLAG

Declaring Polymerization Components

RXPOLYMER(V or L) COMPONENT= i / ...

This statement identifies components that polymerize as single-phase components. Currently, only vapor phase components are supported (i.e., component liquid mole fraction = 0.0). This facilitates modeling vapor phase polymerization reactions (e.g., reacting components that form dimers, hexamers, etc.).
PRO/II software does not support vapor-phase only components in the Component Data input, so the user must supply dummy liquid phase properties (as appropriate) for any NONLIB components declared on the RXPOLYMER statement.

To include polymerizing NONLIB components in a reaction, enter them normally, as for any other component, on the STOIC statement.
(V) This optional qualifier specifies the phase of all components declared on this statement. Omitting this entry or entering V, the default, indicates vapor phase only polymerizers. Entering L, the only other option, declares all components on this statement

Chapter 12.5

REACTIVE DISTILLATION 421

as liquid phase only polymerizers. COMPONENT Enter the component ID numbers (assigned in the Component Data Category of input) of any components to be assigned the phase specified by the phase qualifier (V or L above). The phase assignment applies only to polymerization calculations.

Modeling Two-Phase Reactors The reactive distillation features in the current version of PRO/II software are available only by using the CHEMDIST and LLEX algorithms of the COLUMN unit operation. However, these algorithms can be used to model a two-phase reactor by simply defining a column that contains only one tray. Use the TRAY entry on the PARAM statement of COLUMN input (see Section 12.1); then assign reactions to that tray. Liquid phase isothermal operation of the reactor model is possible by choosing the TFIX condenser option. See Condenser Type in Section 12.1. Modeling a Boiling Pot Reactor A CHEMDIST reactive distillation column configured with one tray can simulate a boiling pot reactor, while a CHEMDIST distillation column with two or more trays can simulate a column on top of a boiling pot reactor. To accomplish this, specify the bottoms product flow rate to be 0.0. In all cases, the boiling pot reactor is modeled on the bottom tray of the column.

Including a Non-Volatile Component in a Boiling Pot Reactor

(optional - CHEMDIST)
NONVOLATILE COMPONENT= i, CHARGE(M or WT)= value or FRACTION(M or WT)= value

The NONVOLATILE statement may be used to specify the amount or fraction of a single non-reacting component present in the initial liquid charge of a boiling pot reactor. Often, this is a liquid catalyst for the reaction. The component appears only on the bottom tray of the column, and must not participate in any reactions that occur.
COMPONENT This entry must appear to identify the single nonvolatile species. i refers to the component number assigned in the Component Data Category of input. One of these entries is required to specify the amount of the

CHARGE

Chapter 12.5

REACTIVE DISTILLATION 422

or FRACTION

nonvolatile species present in the reactor. CHARGE may be used to specify the quantity of the species present on either a mole or weight (mass) basis. Alternatively, FRACTION can specify the amount of nonvolatile component as a fraction of the total liquid phase present in the reactor. These optional qualifiers may be used with either the CHARGE or FRACTION entry to specify the basis used to supply the value. While the FRACTION entry is dimensionless, CHARGE must be supplied using the dimensional unit for weight declared on the DIMENSION statement of the General Data Category of input, regardless of which basis is used. M indicates a mole basis, and is the default. WT indicates a weight (mass) basis.

(M or WT)

Defining Reaction Parameters (optional -- Section 10.5)

DEFINE SET=setid, REACTION= reactionid, {COMPONENT=1}, <property>, AS <reference 1>, <property 1>, {<operator>, <reference 2>, <property 2>}

All definable parameters listed for the COLUMN and LLEX in Table 10.3-3B are available when modeling reactive distillation. Also, Table 12.5-1 lists additional parameters available within any reactive distillation module. Values on DEFINE statements supersede all others. The following entries are available to further identify the reaction quantities that are being defined. The remainder of the DEFINE statement functions as documented in Section 10.5.
SET This entry is required to identify the reaction set of the reaction to be altered by the DEFINE statement. The setid argument is the set ID of a LOCAL set defined in this unit operation. This entry is required to identify the reaction to be altered by the DEFINE statement. The reactionid argument is the reaction ID of a local reaction defined in the selected reaction set. The COMP entry is required when defining a stoichiometric coefficient, kinetic order or equilibrium exponential factor; otherwise, COMP is not needed. This identifies the reaction property being defined, and may be any keyword listed in Table 12.5-1. This entry is required. DEFINE SET= SET1, REACTION=RXN1,PEXP, AS, 200. DEFINE SET= SET2, REACTION=RXN1,PEXP, AS & CALC=CAL1, RESULT(1) DEFINE SET= SET3, REACTION=RXN2,COMP=2, & STOIC, AS, CALC=CAL1, RESULT(2)

RXN

COMP

<property> Examples:

Chapter 12.5

REACTIVE DISTILLATION 423

Table 12.5-1 Additional Reactive Distillation DEFINE Properties PEXPONENT ACTIVATION TEXPONENT KORDER A, B, C, D, E, F, G, H EEXPONENT C0, C1, C2 Kinetic pre-exponential factor Kinetic activation energy Kinetic temperature exponent factor Kinetic reaction order of a component Coefficients for calculating equilibrium constant Component exponential factor in equilibrium constant Coefficients for calculating reaction conversion

Defining a Local Reaction Set

RXSET LOCAL = localsetid, {NAME=text}

The RXSET in the reactive distillation unit is used to provide additional reaction data or to override certain reaction data that are copied to this unit from the REFERENCE set specified in the RXTRAY. The REFERENCE set can only be defined in the reaction data (RXDATA) section. The LOCAL set is a local reaction set that can only be created, defined, and used in the unit where it is defined.
LOCAL This entry is required to supply an identifier for the local reaction set. This identifier must be unique among all reaction sets in the entire flowsheet. An optional descriptive name containing up to 40 alphanumeric characters, including blanks. The name is used only as an identification aid in the results printout, and therefore does not need to be unique.

NAME

Defining a Local Reaction

REACTION ID = reactionid, {NAME = text, COPTION = conversion, equilibrium or conversion}

When a LOCAL set is created, all reaction data in the REFERENCE set are copied over to the local set as the default values. The local set must have the same number of reactions with same reaction identifiers as in the REFERENCE set. These reactions are local to the unit that defines the local set. To provide

Chapter 12.5

REACTIVE DISTILLATION 424

additional reaction data, override the default reaction data, or select the type of reaction data, specify it under the corresponding REACTION statement.
ID

This entry identifies the reaction being modified. It must have the same ID as the corresponding reaction in the REFERENCE set. An optional descriptive name containing up to 40 alphanumeric characters, including blanks. The name is used only as an identification aid in the results printout, and therefore does not need to be unique. This specifies the type of reaction data to use in reaction calculations. Depending on the availability of the reaction data being provided for this reaction, the hierarchy of the defaulted type is kinetics, equilibrium and then conversion. Only selected or default data are used in reaction calculations. When multiple types of reaction data are available, the user is encouraged to specify this option.

NAME

COPTION

Defining Kinetic and Equilibrium Reaction Data The keywords for defining the kinetic and equilibrium reaction data for a local reaction are the same as that for a global reaction defined in the reaction data (RXDATA) section. Please refer to Section 10.8 for detailed information.

Defining Conversion Data

CONVERSION(utemp) CBASE COMP = i C0 = 1.0, C1 = 0.0, C2 = 0.0

Conversion data is considered as an unit-specific data and is allowed to be specified only in the unit operation. It is not allowed to be specified in the reaction data (RXDATA) section.
CONVERSION(utemp)

One CONVERSION statement is allowed for each reaction. The fraction of the base (CBASE) component reacted is given by: Fraction converted = C0 + C1*T + C2*T2

CBASE

This entry identifies the base component used in the definition of reaction conversion. The component must be involved in the reaction as a reactant (not a product).

Chapter 12.5

REACTIVE DISTILLATION 425

The conversion is based upon the total (combined liquid and vapor) phase composition, i.e., not liquid or vapor phase alone.

Examples
E12.5-1: Basic Reactive Distillation The following example presents a complete input file showing all categories of input data required to perform reactive distillation.
TITLE PROJ= RXDIST, PROB= 12.5.1, USER=SIMSCI, DATE= FEB 1997 DIME SI, PRESSURE= BAR, TEMP=C SEQUENCE SIMSCI COMP DATA LIBID 1, IBTE / 2, MEOH / 3, MTBE / 4, TBA / 5, 1OCTENE / 6, H2O THERMO DATA METHOD SYSTEM = NRTL, SET=NRTL01 STREAM DATA PROP STREAM= FEED, PHASE= L, PRESSURE= 1.0, & COMP(M,KGM/H)=1, 500/2,500 RXDATA RXSET ID= MTBELIB REACTION ID = MTBE STOIC 1, -1 / 2, -1 / 3, 1 KINETICS PEXP (C,KG,M3,BAR,HR)= 1.4E2, ACT= 1.2E6, TEXP= 0.5 REACTION ID = IBTE STOIC 1, -2 / 5, 1 RXSET ID= TBA REACTION ID=TBA STOIC 1, -1 / 4, 1 / 6, -1 EQUILIB A=10 EPHASE DEFAULT=L REACTION ID = IBTE STOIC 1, -2 / 5, 1 UNIT OPERATIONS CALCULATOR UID = CAL1 PROCEDURE R(1) = 0.90 R(4) = 0.10 RETURN

Chapter 12.5

REACTIVE DISTILLATION 426

COLUMN UID = RXD1 PARAM TRAY = 10, CHEMDIST= 30 FEED FEED, 3 PROD OVHD(M)= TOP, 300, BTMS(M)= BOTM, 699.998, SUPERSEDE=ON COND TYPE= BUBBLE, PRESSURE= 1.013 DUTY 1,1,,CONDENSER DUTY 2,10,,SIDEHC2 PSPEC TOP= 1.0135 PRINT PROPTABLE=PART ESTI MODEL= CHEM, RRATIO(LD)=4 SPEC ID=COL1SPEC1, STREAM=TOP, RATE(KGM/H),TOTAL,WET, & VALUE=300 SPEC ID=COL1SPEC2, RRATIO, PHASE=L, VALUE=4 VARY DNAME=CONDENSER,SIDEHC2 VLLECHECK CHECK=OFF LVOL 1,1/2,1/3,1/4,1/5,1/6,1/7,1/8,1/9,1/10,1 RXTRAY REFERENCE=MTBELIB, LOCAL=LSET01, TRAY=1,5 RXTRAY REFERENCE=TBA, LOCAL=LSET02, TRAY=6,10 RXSET LOCAL=LSET01 REACTION ID=MTBE, COPTION=KINETICS KINETICS PEXP(C,KG,M3,BAR,HR) REACTION ID=IBTE, COPTION=CONVERSION CONVERSION C0=0.9 CBASE COMP=1 RXSET LOCAL=LSET02 REACTION ID=TBA, COPTION=EQUILIBRIUM REACTION ID=IBTE, COPTION=CONVERSION CONVERSION C0=0.4 CBASE COMP=1 END

E12.5-2: Reactive Distillation Using An In-Line Procedure

TITLE PROJ= RXDIST, PROB=12.5.2, USER= SIMSCI, DATE= OCT 1991 DESC 3ESTERIFICATION REACTION, FORWARD AND REVERSE DESC REACTIONS DIME SI, PRESSURE= BAR, TEMP= C SEQUENCE SIMSCI COMP DATA LIBID 1, ACETIC / 2, ETHANOL / 3, WATER / 4, EACTAT THERMO DATA METHOD SYSTEM= NRTL, TRANS= PETRO, SET=NRTL01 STREAM DATA PROP STREAM= 1, PRESSURE= 1.013, PHASE= L, RATE(M)= 6.468, & COMP(M)= 1, 0.4963 / 2, 0.4808 / 3, 0.029 / 4, 0.0001, NORMALIZE

Chapter 12.5

REACTIVE DISTILLATION 427

RXDATA RXSET ID= SET01, KINETICS(PROCEDURE)=PK1 REAC ID= REAC01 STOIC 1, -1 / 2, -1 / 3, 1 / 4, 1 KINETIC PEXP (C,KG,M3,BAR,SEC)= 483.33, ACTIV= 59.4451 KPHASE DEFAULT= LIQUID RXSET ID = SET02, KINETICS(PROCEDURE)=PK1 REAC ID= REAC02 STOIC 1, 1 / 2, 1 / 3, -1 / 4,-1 KINETIC PEXP(KG, M3, SEC)= 123.0, ACTIV(J/G)= 59.4451 KPHASE DEFAULT= LIQUID PROCEDURE DATA PROCEDURE (KINETIC) ID= PK1, NAME= KINETIC1 PARAMETER MAXNOR= 10 CODE RRATES(1) = PREEXP(1) * EXP(-ACTIVE(1) * 1000.0/ & (RGAS * RTABS)) * XLCONC(1) * & XLCONC(2) * 3600.0 RRATES(2) = PREEXP(2) * EXP(-ACTIVE(2) * 1000.0 / & (RGAS * RTABS)) * XLCONC(3) * & XLCONC(4) * 3600.0 DRDT(1) = RRATES(1) * ACTIVE(1) *1000.0 / & (RGAS * RTABS * RTABS) DRDT(2) = RRATES(2) * ACTIVE(2) * 1000.0/ & (RGAS * RTABS * RTABS) DRDX(1,1) = RRATES(1) / XLIQ(1) DRDX(2,1) = RRATES(1) / XLIQ(2) DRDX(3,1) = 0.0 DRDX(4,1) = 0.0 DRDX(1,2) = 0.0 DRDX(2,2) = 0.0 DRDX(3,2) = RRATES(2) / XLIQ(1) DRDX(4,2) = RRATES(2) / XLIQ(2) ISOLVE = 1 RETURN UNIT OPERATIONS COLUMN UID= RXD1 PARAMETER TRAY= 13, CHEMDIST=20, FEED 1, 6 PRODUCT OVHD(M)= DIST, 1.248, BTMS(M)= BOTM, SUPERSEDE=ON CONDENSER TYPE= BUBBLE DUTY 1,1,,CONDENSER DUTY 2,13,,SIDEHC2 PSPEC PTOP= 1.013, DPCOL= 0 PRINT PROPTABLE=PART ESTIMATE MODEL=CHEM, RRATIO(L)=10 SPEC ID=COL1SPEC1, RRATIO, PHASE=L, VALUE=10 SPEC ID=COL1SPEC2, STREAM=DIST, RATE(KGM/H),TOTAL,WET, & VALUE=1.248

Chapter 12.5

REACTIVE DISTILLATION 428

VARY DNAME=CONDENSER,SIDEHC2 TFLOW TOTAL (L)= TR6, 6 VLLECHECK CHECK=OFF LVOL 1,0.3/2,0.3/3,0.3/4,0.3/5,0.3/6,0.3/7,0.3/8, & 0.3/9,0.3/10,0.3/11,0.3/12,0.3/13,1.0 RXTRAY REFE=SET01,LOCAL=LSET01, TRAYS= 1, 13 RXTRAY REFE=SET02,LOCAL=LSET02, TRAYS= 1, 13 RXSET LOCAL=LSET01 REACTION ID=REAC01, COPTION=KINETICS KINETICS PEXP(C,KG,M3,BAR,HR) RXSET LOCAL=LSET02 REACTION ID=REAC02, COPTION=KINETICS KINETICS PEXP(C,KG,M3,BAR,HR) END

E12.5-3: Reactive Distillation Using a Liquid-Liquid Extraction Column Phenol is to be recovered in a 4 tray extractor using benzene from a waste water stream also containing acetic acid and ethanol. The acetic acid reacts with the ethanol to yield 10% ethyl acetate.

TITLE PROJECT=MANUAL,PROBLEM=LLEXRXD SEQUENCE SIMSCI COMPONENT DATA LIBID 1,BENZENE/2,PHOH/3,H2O/4,BENZOIC/5, ACETIC/ & 6, ETHANOL / 7, EACTAT THERMODYNAMIC DATA METHOD SYSTEM(VLLE)=NRTL, PHI=IDEAL, & SET=SET01, DEFAULT KVALUE(VLE) FILL=UNIF KVALUE(LLE) FILL=UNIF METHOD SYSTEM=NRTL, PHI=IDEAL, & SET=SET02 KVALUE(VLE) FILL=UNIF STREAM DATA PROP STREAM=1, TEMP=86, PRESSURE=21.3, PHASE=M, RATE(M)=162.6, & COMP(M)=1,0.1001/2,1.9059/3,160.6/4,0.0002/5,5.3/ & 6,5.3, NORMALIZE PROP STREAM=8, TEMP=86, PRESSURE=21.3, PHASE=M, RATE(M)=60, & COMP(M)=1,218.898/2,0.0022/3,1.1,NORMALIZE NAME 1,WASTEWATER/8,SOLVENT

Chapter 12.5

REACTIVE DISTILLATION 429

RXDATA RXSET ID=SET01 REACTION ID=REAC01 STOI 3,1/5,-1/6,-1/7,1 KINETICS PEXP(F,LB,FT3,PSIA,HR)=1, ACTIVATION=59.445 KPHASE DEFAULT=LIQUID KORDER 5,0/6,0 UNIT OPERATIONS CALCULATOR UID=RXCA DEFINE P(1) AS STREAM=1,COMP=5,RATE (LBM/H), WET PROCEDURE R(1) = P(1)*0.1 RETURN COLUMN UID=T1,NAME=LLEX PARAM TRAY=4,LLEX=50,DAMP=0.6 FEED 1,1/8,4 PROD OVHD (L1,M) =3, 64, BTMS (M) =2,162 , SUPERSEDE=ON PSPEC PTOP=60,DPCOL=10 PRINT PROPTABLE=PART TOLERANCE COMPONENT=0.0005, EQUILIBRIUM=0.0005 LVOL 1,1 RXTRAY REFE=SET01,LOCAL=LSET01,TRAYS=1,1 RXSET LOCAL=LSET01 REACTION ID=REAC01, COPTION=KINETICS KINETICS PEXP(F,LB,FT3,PSIA,HR) DEFINE SET=LSET01,RXN=REAC01, PEXP AS CALC=RXCA, R(1) END

Chapter 12.5

REACTIVE DISTILLATION 430

12.6 Enhanced IO Algorithm

PRO/IIs Enhanced IO (EIO) algorithm is a remarkably fast, versatile and robust calculation procedure that combines the speed of the IO algorithm with several useful features previously only available in the SURE algorithm, i.e: Water decant on any tray Total draws

A listing of all valid Enhanced IO algorithm keywords is given below in the Keyword Summary. Features unique to the Enhanced IO algorithm are described in more detail below under the Input Description. Features common to all algorithms are given in Section 12.1, Column Input.

Keyword Summary Unit Identification (required Section 12.1)

COLUMN or SIDESTRIPPER or SIDERECTIFIER UID=uid, {NAME=text}

Column Parameters (required)

PARAMETER TRAY=value, ENHANCEDIO=15, {FREEWATER=ON}, ERRINC=1.0, DAMP=1.0 (Conventional) DAMP=0.8 (Heavy ends)

Feeds and Products (required Section 12.1)

FEED sid, trayno/..., NOTSEPARATE, SEPARATE, SUPERCEDE=ON or OFF OVHD(M or LV or WT, urate)= sid, value, BTMS(M or LV or WT, urate)= sid, value, {LDRAW(M or LV or WT, urate)= sid, trayno, value, TOTAL/...,}, {VDRAW(M or LV or WT or GV, urate)= sid, trayno, value, TOTAL/...,}, {WATER(M or LV or WT, urate)= sid, 1, value}

PRODUCT

{ } entries are optional values given are defaults

Chapter 12.6

( ) keyword qualifiers underlined keywords are default.

ENHANCED IO ALGORITHM 431

Column Pseudo Products (optional)

TFLOW {NET(V or L) = sid, trayno/..., TOTAL(V or L) = sid, trayno/..., PA(V or L) = sid, tno, trayno/..., TSFEED=sid, TSLIQUID=sid, TSVAPOR=sid}

Condenser Type (optional - not allowed in side strippers Section 12.1)

CONDENSER TYPE=PART or MIXED or BUBB or TFIX or DTBB, {PRESSURE(upres)=value}, TEMP(utemp)=value (for TFIX condensers only) DT(utemp)=value (for DTBB condensers only) {TESTIMATE(utemp)=value}

Condenser, Reboiler, Side Heater/Coolers (optional)

DUTY idno, trayno, value/....

(Duty in millions of energy/time units. HEAT is an alias for DUTY)

Column Heat Loss/Gain (optional)

QSPEC(uduty) or QCOLUMN COND(uduty) =value, QREBO(uduty)=value, QCOL(uduty)=value or QTRAY(uduty)=value =trayno, value/ ...

(Duty in millions of energy/time units.)

Reboiler Type (optional)

REBOILER TYPE=KETTLE or THERMOSIPHON, BAFFLE=NO or YES, {RATE(urate)=value or RTEST(umolrate)=value} LFRAC(ubasis)=value or VFRAC(ubasis)=value or TEMP(utemp)=value or DT(utemp)=value}, {LFEST(ubasis)=value, VFEST(ubasis)=value

Pump-arounds and Bypasses (optional Section 12.1)

Requires at least one of RATE, LFRAC, TEMP or DT. PA FROM=tno1, TO=tno2, PHASE= L or V, {PRESSURE(upres)=value}, {RATE(M or WT or LV)=value}, {LFRAC(M or WT or LV)=value or TEMP(utemp)=value or DT(utemp)=value},

{ } entries are optional values given are defaults

Chapter 12.6

( ) keyword qualifiers underlined keywords are default.

ENHANCED IO ALGORITHM 432

Tray Pressure (required)

PRESSURE(upres) or PSPEC PTOP(upres)=value, DPCOL(upres)= 0.0 or DPTRAY(upres)=value tno, value/....

If a thermosiphon reboiler is attached to the column, the pressure at tray N is the same as the pressure at tray N-1. For a kettle reboiler the pressures at tray N and tray N-1 may be different.

Initial Estimate Generator (optional Section 12.1)

ESTIMATE MODEL= SIMPLE or CONVENTIONAL or REFINING or CHEM {CTEMP(utemp)=value, TTEMP(utemp)=value, BTEMP(utemp)=value, RTEMP(utemp)=value}, RRATIO(L or L1 or L2 or LF ) =3.0 or REFLUX( L or L1 or L2) =value

User-supplied Profile Estimates (optional Section 12.1)

{TEMPERATURE(utemp) trayno, value/...}, {VAPOR(urate) trayno, value/...}, (for IO and Enhanced IO) {LIQUID(L or L1 or L2, urate) trayno, value/...} trayno, x1, x2,.../...}

{CESTIMATE(L or L1 or L2 or V or IL or IV )

Performance Specifications (Usually required Section 12.1)

Specifying a product stream property: SPEC({CHANGE}) STREAM = sid, <property 1>, PHASE=T or L or V, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value} Specifying an internal stream property: SPEC({CHANGE}) <property 1>, PHASE=L or V, TRAY=trayno, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value} Specifying reflux or reflux ratio: SPEC({CHANGE}) REFLUX(M or WT or LV or GV) or RRATIO(M or W or LV or GV), { } entries are optional values given are defaults
Chapter 12.6

( ) keyword qualifiers underlined keywords are default.

ENHANCED IO ALGORITHM 433

WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Specifying a heater/cooler duty: SPEC({CHANGE}) DUTY(idno, uprop), {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Specification Variables (one for each SPECIFICATION statement

Section 12.1)
VARY DUTY=idno,..., DRAW=sid,..., FEED=sid,...

TBP Cutpoint Specification (optional)

SPEC PORDER sid,... STREAM=sid, CUTPOINT(utemp), REFSTRM=sid, VALUE=value

Tray Efficiencies (optional Section 12.1)

TEFF(MURPHREE or EQUILIBRIUM or VAPORIZATION) trayno, value/... CEFF(MURPHREE or EQUILIBRIUM or VAPORIZATION) trayno, i, value/... EFACTOR value

Print Options (optional - ignored in side strippers Section 12.1)

PRINT ITER=NONE or PARTIAL or ESTIMATE or ALL PROPTABLES=BRIEF or PARTIAL or ALL, {RECOVERY}, {TEFF}, {TLOAD, DIAGRAM}, {PROFILE=NONE or ESTIMATE or ALL or FINAL} {COMPOSITIONS=M and/or WT and/or LV and/or GV}, { KVALUE}, {KEYL=i, j, KEYH=k, l}, {SUMMARY=WT or GV or LV} {, FRIDATA}

Plotting Results (optional)

PLOT {PROFILE},{XCOMP=i, j / k, l /...},{YCOMP=m, n / o, p /...}, {LOG}, {SFACTOR} { } entries are optional values given are defaults
Chapter 12.6

( ) keyword qualifiers underlined keywords are default.

ENHANCED IO ALGORITHM 434

Defining Column Parameters (optional - Section 10.5)

DEFINE <property> AS <reference 1>, <property 1>, {<operator>, value or <reference 2>, <property 2>}

Flash Zone Calculations (optional - Section 12.2)

FZONE TRAY=trayno, {HEATEREFFI=0.85}, LBYPASSFRC=0.99, VBYPASSFRC=0.99

Hydraulics Calculations (optional - refer to Section 12.7)

TSIZE SECTION(idno)=tno1,tno2, VALVE or SIEVE or CAP, PASSES=value, SF=1.0, SPACING(TRAY, IN)=24.0, DMIN(IN)=15, FF=value, {DPCALC=1.0} TRATE SECTION(idno)=tno1,tno2, V1 or V4 or SIEVE or CAP, PASSES=1, SF=1.0, SPACING(TRAY, IN)=24.0, DIAMETER(TRAY, uflen)=value, THICKNESS(DECK,GAUGE)=14, THICKNESS(VALVE, GAUGE)=16, {NUMBER(VALVES or CAPS)=value}, {SPACING(CAP, uflen)=value}, DIAMETER(VALVE or SIEVEHOLE or CAP, uflen)=value, HOLEAREA(upct)=12.0, MATERIAL(VALVE)=SS, WEIR(uflen)=value, DCC(unit)=value, DCW(uflen)= defvalue1,...,defvalue8, {DPCALC=1.0}

(Random packing)
PACKING SECTION(idno)=tno1, tno2, TYPE=itype, SIZE(uflen)=value, {FACTOR(FT or M)=value}, {HEIGHT(uleng)=value or HETP(uleng)=value}, HMETHOD=FRANK, DPMETHOD=NORTON, {DIAMETER(uflen)=value}, DPSECTION(upres)=value or DPPACK(upres, uleng)=value}, FLMETHOD FLOOD(uvelo)=value, and/or DESIGN(uvelo)=value, FLAPPROACH=0.5 or CSMETHOD, CSMAX(uvelo)=value, and/or CSDESIGN(uvelo)=value, CSAPPROACH=0.88

Chapter 12.6

ENHANCED IO ALGORITHM 435

(Structured packing)
PACKING SECTION(idno)=a, b, SULZER=itype, {HEIGHT(uleng)=value or HETP(uleng)=value}, {DIAMETER(uflen)=value}

Column Pseudo Products (optional)

TFLOW {NET(V or L)=sid, trayno/..., TOTAL(V or L)=sid, trayno/..., PA(V or L)=sid,tno1, tno2/... TSFEED=sid, TSLIQUID=sid, TSVAPOR=sid}

The TFLOW statement allows the creation of pseudo streams equivalent to the internal column flows. These streams may be input to other PRO/II unit operations as desired; however, care must be used not to destroy the problem overall mass balance. An unlimited number of TFLOW streams may be created.
NET The net vapor or liquid flow from one tray to the next. For example, NET(L) specifies the pseudo stream to be the liquid leaving tray trayno, not including product or pump-around draws. The total vapor or liquid flow leaving a tray, including product and pump-around draws. The liquid or vapor draw to a pump-around. tno1 is the draw tray number, and tno2 is the return tray. The feed to the reboiler. This stream has the composition, temperature, and pressure of the liquid at the surface of the sump. To simulate a rigorous thermosiphon reboiler using HXRIG, the static head must be added via a flash. The liquid stream from the reboiler. This is the liquid stream obtained by flashing the reboiler return stream at the column conditions on stage N-1. The vapor stream from the reboiler. This is the vapor stream obtained by flashing the reboiler return stream at the column conditions on stage N-1.

TOTAL PA TSFEED

TSLIQUID

TSVAPOR

Tolerances (optional Section 12.1)

TOLERANCE EQUILBRIUM=0.001, ENTHALPY=0.001, KVALUE=0.001

Thermodynamic Set Selection (optional)

METHOD SET=setid, trayno/...

Chapter 12.6

ENHANCED IO ALGORITHM 436

General Information Methodology

The Enhanced IO algorithm is an Inside/Out distillation solution method. It uses stripping factors as the iteration variables. This serves to accelerate the solution, because the column is always in mass balance. In the inner loop, simplified thermodynamic models are used to solve the column heat balances and specifications. When the inner loop has converged, the simplified thermodynamic models coefficients are updated in the outer loop and a convergence check is made. The column is considered solved when the thermodynamic models are no longer changing, and the bubble point equations are satisfied. The first time that the inner loop is entered, the Jacobian matrix is calculated rigorously. After this, the Enhanced IO algorithm uses a method to approximate the inverse to the Jacobian matrix, and thus avoids a time consuming matrix calculation for each inner loop iteration. This matrix approximation technique combined with the simplified thermodynamic models gives the IO algorithm its quick execution speed.

Column Merging
The IO and Enhanced IO algorithms are the only PRO/II distillation methods capable of merging side columns and main-fractionator together for simultaneous solution. The advantages to this are: faster execution more flexible product specifications

For example, if it is necessary to have both a D86(5%) specification as well as a D86(95%) specification on a side stripper product, the SURE algorithm requires a multi-variable controller (MVC) unit operation wrapped around the mainfractionator/side stripper pair of columns. The Enhanced IO algorithm can solve this problem by specifying the products directly. Furthermore, the IO Column will solve using substantially less computer time than the SURE column iterative calculation with the MVC. To take advantage of column merging, the following conditions must exist: Both the COLUMN and SIDESTRIPPER/SIDERECTIFIER must use the IO method. For a SIDESTRIPPER, at least one main-fractionator LDRAW product must feed the top tray of the SIDESTRIPPER. The overhead vapor must return to the mainfractionator. Condensers are not permitted on SIDESTRIPPERS.

Chapter 12.6

ENHANCED IO ALGORITHM 437

For a SIDERECTIFIER, at least one main-fractionator VDRAW product must feed the bottom tray of the SIDERECTIFIER. The bottom liquid must return to the main-fractionator.

Thermosiphon Reboilers
The Enhanced IO algorithm supports the modeling of thermosiphon reboilers with and without baffles by using the REBOILER statement. In this way, the reboiler is modeled as two theoretical stages, and the liquid and vapor flows in the bottom of the column are more accurately simulated.

Limitations
Except for the decantation of pure water from the condenser, the Enhanced IO algorithm does not support two liquid phases. Thus, the KVALUE(LLE) designation in the METHODS setid is ignored. To rigorously solve three-phase distillation problems, use the CHEMDIST.

Input Description
Section 12.1, Column Input, describes most of the keyword input for the IO algorithm. The exceptions to this are the PARAMETER and REBOILER statements which contain features unique to the Enhanced IO algorithm, the FZONE statement for flash zone calculations and the TBP cut point specification option. All of these are described below. Special notes on Enhanced IO keyword input concerning products, column pseudo products, pump-arounds, composition estimates, and performance specifications are also given below.

Column Parameters (required)

PARAMETER TRAY=value, ENHANCEDIO=15, {FREEWATER=ON}, ERRINC=1.0, DAMP=1.0 (Conventional) DAMP=0.8 (Heavy ends)

The PARAMETER statement sets the number of trays in the column, the solution algorithm, and a number of parameters relating to the solution algorithm chosen. TRAY This entry is required and specifies the number of trays in the column, including the condenser and reboiler (if present). Anywhere from one to unlimited trays are allowed. PRO/II software requires the theoretical number of trays, unless the tray efficiency feature is invoked, in which case the actual number of trays is entered.

Chapter 12.6

ENHANCED IO ALGORITHM 438

ENHANCEDIO

The Enhanced IO algorithm is selected. Supplying an integer argument specifies the number of iterations. The default is 15 Enhanced IO iterations. This option is relevant only for water-hydrocarbon systems. In such systems, excess free water is normally allowed to appear only at the condenser or tray 1 and is automatically decanted. When using the FREEWATER option, a separate free water phase may exist on any or all trays in the column. In the latter case, free water can be removed separately on trays with designated water traps as WATER product streams. Values greater than 1.0 allow inner loop errors to increase during solution. This is useful in solving certain difficult columns. Changing this value may result in a change in solution path, but will still result in rigorous solutions that satisfy the specifications and balances within tolerance. Refer to PRO/II Technical Bulletin Number 1 for more information. Supplying a damping factor of less than 1.0 tends to increase the likelihood of convergence at the expense of CPU time. Heavy-ends refinery fractionators and non-ideal chemical columns are good candidates for damping. Heavy-ends fractionators are detected automatically if petroleum pseudo-components are present and the fractionator has at least one side stripper. The damping factor for these systems defaults to 0.8.

FREEWATER

ERRINC

DAMP

Example: A column with 25 trays is to use the Enhanced IO algorithm with a maximum of 12 iterations. A damping factor of 0.7 is to be used.
PARAMETER ENHANCEDIO=12, TRAYS=25, DAMP=0.7

Flash Zone Calculations (optional - Section 12.2)

FZONE TRAY=trayno, {HEATEREFFI=0.85}, LBYPASSFRC=0.99, VBYPASSFRC=0.99

The FZONE statement models a fired heater added to a tray in a distillation column. The efficiency of this fired heater may be supplied on this statement. In addition, the fraction of liquid or vapor bypassing the heater may also be supplied on the FZONE statement. Any number of FZONE statements are allowed.
Each FZONE statement represents one theoretical stage in the column. The user should revise the number of theoretical stages to account for each flash zone defined. TRAY This required keyword specifies the location of the feed to the flash zone.

Chapter 12.6

ENHANCED IO ALGORITHM 439

HEATEREFFI

This optional keyword supplies the fired heater efficiency as a fraction less than or equal to 1.0. The fired duty of the heater is equal to the absorbed duty (i.e., equal to the tray duty as calculated by the column) divided by the heater efficiency. A default value of 0.85 is used if a value is not supplied. These keywords specify the fraction of liquid and vapor bypassing the flash zone. The values supplied should be between 0.0 and 0.999. A default value of 0.99 is used for LBYPASSFRC, while a default value of 0.99 is used for VBYPASSFRC if these keywords are not provided.

LBYPASSFRC, VBYPASSFRC

In Figure 12.6-1, 99.9% of the vapor bypasses the flash zone at tray 10, while none of the liquid is bypassed. The efficiency of the fired heater is 90%. The FZONE statement is as follows:
FZONE TRAY=10, HEAT=0.90, LBYPASSFRC=0.0, & VBYPASSFRC=0.999

Figure 12.6-1 Flash Zone Example, n=10

Note in Figure 12.6-1 that all the liquid from tray 9 (n-1) passes through the flash zone region tray 10 (n), before continuing to tray 11(n+1) below the flash zone. However, 99.9% of the vapor up from tray 11(n+1) bypasses the flash zone tray 10(n) and continues instead directly to tray 9 (n-1).

Feeds and Products

Chapter 12.6

ENHANCED IO ALGORITHM 440

Except for a pure water decant from the condenser, the Enhanced IO algorithm does not support two liquid phases. L1DRAW and L2DRAW are invalid keywords on the PRODUCT statement. L1 and L2 are invalid as an argument to the OVHD keyword.

Thermosiphon Reboiler (optional)

REBOILER TYPE=KETTLE or THERMOSIPHON, BAFFLE=NO or YES, PRES(upres)=value, {RATE(urate)=value or LFRAC(M or WT or LV)=value or VFRAC(M or WT or LV)=value or TEMP(utemp)=value or DT(utemp)=value}, {LFEST(ubasis)=value or VFEST(ubasis)=value}, {RTEST(umolrate)=value}

The REBOILER statement is used to define thermosiphon reboilers with or without baffles and kettle reboilers. Only one reboiler per column is allowed. The reboiler must be associated with a heater which must be defined on the bottom stage of the column on the DUTY statement. If the REBOILER statement is present, no pump-around to and from the reboiler stage is allowed.
TYPE Defines the reboiler type. PRO/II software supports two reboiler types kettle (or once-through thermosiphon), which is the default, and thermosiphon. Defines the presence or absence of a bottoms baffle. NO indicates that no bottoms baffle is present. This is the default. For a column with a bottoms baffle, and the reboiler return liquid returning to the reboiler sump, for all practical purposes, the pressure at the surface of the reboiler and bottoms sumps is the same, even though there is a small static head difference. The vapor leaving the bottoms sump is then practically zero. To model this reboiler then (also known as a circulating thermosiphon), the BAFFLE=NO option should be chosen. YES should be selected when the reboiler return liquid is returned to the bottoms sump. This type is also known as a preferential thermosiphon. Figures 12.6-2 and 12.6-3 illustrate the types of thermosiphon reboilers available. RF, RL, and RV are the reboiler feed and liquid and vapor flows from the reboiler respectively. For both cases, the reboiler return is flashed at the reboiler exit nozzle at the sump pressure. Thus, for the BAFFLE=YES case, the bottoms product is identical to the reboiler liquid phase product, RL. The recirculation rate of the thermosiphon reboiler on a mole (Mdefault), weight (WT), or standard liquid volume (LV) basis. The liquid fraction of the thermosiphon reboiler return stream on a mole (M-default), weight (WT), or standard liquid volume (LV) basis. The default value is 0.5 when this keyword is given without a supplied value.

BAFFLE

RATE LFRAC

Chapter 12.6

ENHANCED IO ALGORITHM 441

Figure 12.6-3 Thermosiphon Reboiler, BAFFLE=YES VFRAC TEMP DT LFEST VFEST RTEST The vapor fraction of the thermosiphon reboiler return stream on a mole (M-default), weight (WT), or standard liquid volume (LV) basis. The reboiler temperature. The increase in temperature in the thermosiphon reboiler. The estimate of the reboiler liquid product to reboiler feed ratio on a molar basis. The estimate of the reboiler vapor product to reboiler feed ratio on a molar basis. The estimate of the molar feed flow rate to the reboiler.

In this configuration, the thermosiphon reboiler counts as two theoretical stage; one for the reboiler return, and another for the bottom sump (bottom product stage). Please note that this manual makes a distinction between the words stage and tray. The reboiler return stage is not modeled as a tray, but is, in effect, modeled as a non-adiabatic flash of stream Rf. The heat input is simply the reboiler duty. Likewise, the reboiler sump stage can be thought of as a mixer followed by an adiabatic flash. The mixer combines the spillover from the bottoms sump, Lo, with the liquid down flow from the tray above. The flash accounts for any changes in equilibrium due to the mixing of two streams at

Chapter 12.6

ENHANCED IO ALGORITHM 442

potentially different temperatures and compositions. For the baffled case, the reboiler sump does not count as an additional theoretical stage. Example: A column with a thermosiphon reboiler is to be modeled. The reboiler return liquid is to be returned to the bottoms sump, and the liquid fraction of the reboiler return stream is specified as 0.52 on a weight basis.
REBOILER TYPE=THERMOSIPHON, BAFFLE=YES, LFRAC(WT)=0.52

Pump-arounds and Bypasses

The Enhanced IO algorithm does not support TOTAL pump-arounds.

Performance Specifications
COLUMNS and SIDESTRIPPERS or SIDERECTIFIERS are merged and solved as a single column. The number of SPEC statements may differ from the number of variables on the VARY statement for each individual column, but the total number of SPEC statements must equal the total number of variables for the entire merged column.

TBP Cutpoint Specification (optional - available with IO only)

SPEC PORDER STREAM=sid, CUTPOINT(utemp), REFSTRM=sid, VALUE=value sid,...

The specification statement specifies a column product stream in terms of the TBP distillation of a reference stream (typically the column feed). STREAM sid
CUTPOINT

This keyword is used to specify the stream to be SPECd. The stream id. This keyword specifies the cut point option. The temperature units may be provided using this qualifier. If this entry is not supplied, the default problem input units will be used. This keyword is used to specify the reference stream. The stream id. This keyword supplies the cut point value. value The specified TBP cut point value.

utemp

REFSTRM

sid
VALUE

Product Ordering
PORDER sid,...

Chapter 12.6

ENHANCED IO ALGORITHM 443

The PORDER statement lists the column product streams from the lightest to heaviest product. sid A stream id. Streams should be listed in order of lightest to heaviest product, up to and including the stream being SPECd by the CUTPOINT specification. The remaining column products may also be listed, but are not required.

Examples
E12.6-1: In this example, the free water can be drawn off of every tray, wherever it naturally forms.
TITLE PROJECT=P2V5BETA, PROBLEM=ENHANCED, USER=SIMSCI DIME SI, TEMP=F, PRESSURE=PSIA, TIME=SEC TOLERANCE STREAM=0.001 SEQUENCE SIMSCI CALCULATION TRIALS=100, RECYCLE=ALL DUMP COLU=12 COMPONENT DATA LIBID 1,H2O/2,C2/3,C3/4,IC4/5,NC4/6,IC5/7,NC5 THERMODYNAMIC DATA METHOD SYSTEM=PR WATER SOLUBILITY=KERO STREAM DATA PROPERTY STREAM=S1, TEMPERATURE=100, PRESSURE=300, & PHASE=M, COMPOSITION(M)=1,50/2,50/3,50/4,50/5,50/6,50/7,50 UNIT OPERATIONS COLUMN PARA TRAY=5, ENHANCED, FREEWATER FEED S1,3 PROD OVHD=S18,50,BTMS=S15,LDRAW=S16,1,140, & WATER=S4,1,8 /S6,2,6 / S8,3,34/S12, 4,1/S14,5,1 PRESSURE 1,200/5,200 DUTY 1,1, -7.69 / 2,5, 10.33 CONDENSER TYPE=MIXED VARY DUTY=1,2,DRAW=S16 SPEC STREAM=S18,RATE,VALUE=50 SPEC STREAM=S15, RATE, VALUE=150 SPEC REFLUX, VALUE=300 PRINT ITER=ALL LIQU 1, 300/2, 275 / 3, 670 / 4, 700 / 5, 150 VAPO 1, 50 /2, 450 / 3, 440 / 4, 520 / 5, 550 TEMP 1, 93 / 2, 150 / 3, 175 / 4, 200 / 5, 230 END

Chapter 12.6

ENHANCED IO ALGORITHM 444

12.7 Column Hydraulics

The IO, SURE, and CHEMDIST distillation algorithms fully support tray hydraulic calculations. These include tray sizing and rating calculations for columns with trays, and structured or random packed column pressure drop and HETP calculations. The keyword input described below is included as part of the COLUMN input when hydraulic calculations are requested. Note that the rate-based RATEFRAC Software algorithm requires at least one section of tray rating, tray sizing, or packing to invoke non-equilibrium calculations. Trays or packed segments that are not included in a sizing, rating, or packed section are treated as equilibrium stages by RATEFRAC routines.

Keyword Summary Tray Sizing and Rating (optional)

TSIZE { SECTION(idno) = segno1, segno2,} { VALVE or SIEVE or CAP, DMIN(inch)=15, SPACING(TRAY, inch) = 24.0, BASESEG = segno1 } or TRATE { SECTION(idno) = segno1, segno2,} {V1 or V4 or VALVE or SIEVE or CAP, } DIAMETER(TRAY, uflen)=value, SPACING( TRAY or CAP, inch) = 24.0, and (for both TSIZE and TRATE, all the following are optional.) { DIAMETER(VALVE or SIEVEHOLE or CAP, uflen) = value, PASSES = 1, SFACTOR = 1.0, FFACTOR = 100.0, THICKNESS(DECK, GAUGE or uflen) = 14, THICKNESS(VALVE, GAUGE or uflen) = 16, NUMBER(VALVES or CAPS) = value, HOLEAREA(upct) = 12.0, MATERIAL(VALVE) = SS, DCC(uflen) = value, DCW(uflen) = value1,...,value8,} { USID = text*72, } CASE = text*72 } 1 { DPCALC = 1.0 } (not supported by RATEFRAC Software)

Chapter{12.7 } entries are optional

values given are defaults

COLUMN HYDRAULICS 445 ( ) keyword qualifiers underlined keywords are default.

DPCALC is required to access tray hydraulic calculation results (e.g., downcomer backup) from a controller or other unit operation.

(additionally, the following are available for RATEFRAC routines only)

{ BASESEGMENT = segno, TRAYSPERSEGMENT = 1 (or 2), LIQMIX = COMP, LINEAR, LOG, VAPMIX = COMP, LINEAR, LOG, DCRESTIME(utime) = value (Downcomer Residence Time) ACTAREA(uarea) = value (Active Area on a segment) WEIRHEIGHT(uflen) = value, WLEN(uleng) = value (Weir Length) DCAREA(uarea) = value, (Downcomer Area) ESTDIAM(uflen) = value, VAPVOLPCT(upct) = value,}

Random Packing (not for RATEFRAC Software, See Table 12.7-10)

PACKING SECTION(idno) = segno1, segno2, TYPE = itype, (itype = 1 to 20) SIZE(uflen) = value, { FACTOR(FT or M) = value ,} { HEIGHT(uleng) = value or HETP(uleng) = value or HMETHOD=FRANK or NORTON, DPMETHOD = NORTON or TSAI or PNORTON, { DPSECTION(upres, uleng) = value or DPPACK(upres, uleng) = value, or DIAMETER(uflen) = value,} FLMETHOD or { FLOOD(uvelo) = value, DESIGN(uvelo) = value, } FLAPPROACH=0.5 or CSMETHOD, { CSMAX(uvelo) = value, CSDESIGN(uvelo) = value, CSAPPROACH = 0.88 } USID = text*72, CASE = text*72 }

Note: DPMETHOD is ignored for Koch-Glitch random packing. Built-in packing (FACTOR ) factor for Koch-Glitch packing cannot be changed through keyword input. Structured Packing ( not for RATEFRAC Software, Tables 12.7-12, 12.7-14)
PACKING SECTION(idno) = segno1, segno2, SULZER = type, or FLEXE=type or FLEXI=type or KGWIREGAUZE=type, or INTALOX=type, {HEIGHT(uleng) = value or HETP(uleng) = value,} { } entries are optional values given are defaults
Chapter 12.7

( ) keyword qualifiers underlined keywords are default.

COLUMN HYDRAULICS 446

{ DIAMETER(uflen)=value or CAPACITY=value (>0.0 to 100.0) or FLAPPROACH=value (>0.0 to 1.0) } { USID = text*72, CASE = text*72 }

RATEFRAC Random Packing (See Table 12.7-11)

PACKING SECTION(idno) = segno1, segno2, TYPE = itype, SIZE(uflen) = value, HEIGHT(uleng) = value DIAMETER(uflen) = value, or { ESTDIA(uflen) = value and FLAPPROACH = 0.5, BASESEG = segno1 } VOIDFRACTION(ufrac) = value, LIQMIXING = COMPLETE or LINEAR or LOG, VAPMIXING = COMPLETE or LINEAR or LOG, CSURFACETENSION(usurf) = value, { USID = text*72, CASE = text*72 }

RATEFRAC Structured Packing (See Table 12.7-13)

PACKING SECTION(idno) = segno1, segno2, FLEXI = type, or FLEXE = type, or INTALOX = type, or KGWIREGAUZE = type, DIAMETER(uflen) = value, or { ESTDIA(uflen) = value and FLAPPROACH = value, BASESEG = segno1 } HEIGHT(uleng) = value VOIDFRACTION(ufrac) = value, LIQMIXING = COMPLETE or LINEAR or LOG, VAPMIXING = COMPLETE or LINEAR or LOG, CSURFACETENSION(usurf) = value, { USID = text*72, CASE = text*72 }

{ } entries are optional values given are defaults

Chapter 12.7

( ) keyword qualifiers underlined keywords are default.

COLUMN HYDRAULICS 447

General Information Tray Sizing and Tray Rating

Tray sizing or rating may be performed for new and existing columns with valve, sieve, and bubble cap trays. All valve tray calculations use the methods 1 of Glitsch . Loading and flooding calculations for sieve and bubble cap trays are estimated by de-rating valve tray calculations by 5 and 20 percent respectively. Other tray hydraulic information is determined for sieve trays 2 3 using the methods of Fair and for bubble caps with the methods of Bolles . Columns may be divided into a maximum of 70 sections when running PRO/II software via keywords. For rating calculations, within each section all trays are of the same type with the same mechanical configurations. Each section, however, is rated independently from any other section and may consist of trays of an entirely different type and mechanical configuration. A value for tray diameter (i.e., DIAMETER( TRAY ) = value) is required when requesting tray rating calculations. For sizing calculations, the diameter of each tray is adjusted to meet the flooding factor criterion. The entire section is then re-rated at the largest required diameter. As with rating calculations, different sections may consist of trays of an entirely different type and mechanical configuration. A value for tray diameter (i.e., DIAMETER( TRAY ) = value) is not allowed when requesting tray sizing calculations. All tray calculations require actual liquid (flowing) densities. The user is required to enter pure component liquid density data for all non-library components. In addition, sieve tray calculations require viscosity data. Absolute viscosities for all non-library components must be entered and a viscosity (or transport) method chosen on the METHODS statement in the Thermodynamic Data category. Different sections may contain either trays or packing within the same column. This is especially useful in determining the overall column pressure drop, where part of the column has been de-bottlenecked by replacing trays with packing. References: 1. Glitsch, Inc, Ballast Tray Design Manual, Bulletin No. 4900, 3rd Edition. 2. Smith, B.D., Design of Equilibrium Stage Processes, Chapter 15-Tray Hydraulics: Perforated Trays, McGraw-Hill (1963). 3. Ibid., Chapter 14- Tray Hydraulics: Bubble Cap Trays.

Chapter 12.7

COLUMN HYDRAULICS 448

Tray Sizing and Tray Rating using RATEFRAC Software

In addition to using all the tray sizing and tray rating statements available to all other column models, the RATEFRAC Software algorithm requires additional data. This data is supplied by using the additional keywords that are identified as applicable only to the RATEFRAC Software algorithm.

Input Description Tray Sizing

TSIZE { SECTION(idno) = segno1, segno2,} { VALVE or SIEVE or CAP, DMIN(inch)=15, SPACING(TRAY, inch) = 24.0, BASESEG = segno1 } { DIAMETER(VALVE or SIEVEHOLE or CAP, uflen) = value, PASSES = 1, SFACTOR = 1.0, FFACTOR = 100.0, THICKNESS(DECK, GAUGE or uflen) = 14, THICKNESS(VALVE, GAUGE or uflen) = 16, NUMBER(VALVES or CAPS) = value, HOLEAREA(upct) = 12.0, MATERIAL(VALVE) = SS, DCC(uflen) = value, DCW(uflen) = value1,...,value8,} { DPCALC = 1.0 } (not supported by RATEFRAC Software)

Tray Rating
TRATE { SECTION(idno) = segno1, segno2,} {V1 or V4 or VALVE or SIEVE or CAP, } DIAMETER(TRAY, uflen)=value, SPACING( TRAY or CAP, inch) = 24.0, { DIAMETER(VALVE or SIEVEHOLE or CAP, uflen) = value, PASSES = 1, SFACTOR = 1.0, FFACTOR = 100.0, THICKNESS(DECK, GAUGE or uflen) = 14, THICKNESS(VALVE, GAUGE or uflen) = 16, NUMBER(VALVES or CAPS) = value, HOLEAREA(upct) = 12.0, MATERIAL(VALVE) = SS, DCC(uflen) = value, DCW(uflen) = value1,...,value8,} { DPCALC = 1.0 } (not supported by RATEFRAC Software)

(The following additional keywords apply only to the RATEFRAC Software algorithm, and are available for both tray sizing and tray rating except ESTDIAM which is for sizing only.)
{ BASESEGMENT = segno, TRAYSPERSEGMENT = 1 (or 2), LIQMIX = COMP, LINEAR, LOG, VAPMIX = COMP, LINEAR, LOG, DCRESTIME(utime) = value (Downcomer Residence Time) RATEFRAC
Chapter 12.7

is a trademark registered to KOCH-GLITSCH

COLUMN HYDRAULICS 449

ACTAREA(uarea) = value (Active Area on a segment) WEIRHEIGHT(uflen) = value, WLEN(uleng) = value (Weir Length) DCAREA(uarea) = value, (Downcomer Area) ESTDIAM(uflen) = value, VAPVOLPCT(upct) = value, USID = text*72, CASE = text*72 }

The following entries are available to both tray sizing (TSIZE) and tray rating (TRATE): SECTION Defines the section of the column to be rated or sized. The idno qualifier is the section numbered sequentially from the top to the bottom of the column. The default for number is the next available integer. segno1 and segno2 are the top and bottom trays of the section. All trays in the section have identical configurations. If this entry is omitted, the entire column is considered part of this section. For RATEFRAC routines all segments in the section are ratebased, non-equilibrium segments. Designates the tray type. VALVE and V1 are synonymous and designate a V1 valve (a general purpose standard size unit for deck thickness up to 3/8"). V4 specifies V4 valve trays (a venturi-shaped orifice opening in the tray floor for pressure drop reduction with maximum permissible deck thickness of 10 gage). SIEVE and CAP specify sieve and bubble cap trays respectively. The number of flow paths (passes) in each section. 1 to 5 passes are allowed for TRATE. For TSIZE, 1, 2 or 4 passes are allowed, see Figure 12.7-1. The default number of passes is whatever is required to keep the (liquid gpm rate)/(downcomer width) ratio below 8.0, as per Glitsch Ballast Tray Design Manual (see page 3 for reference). For TSIZE, PRO/II software determines the default number so the ratio of (liquid gpm rate)/down corner width) is below 8.0. In RATEFRAC routines the number of passes always is 1. SPACING (TRAY) The center-to-center tray spacing in each section. The default is 24 inches (English units) or 610 mm (metric, SI).

VALVE or V1 or V4 or SIEVE or CAP PASSES

Chapter 12.7

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DPCALC

PRO/II software , by default, executes tray sizing and rating calculations at output time. If DPCALC is present, these calculations are performed during flowsheet solution calculations. This enables the pressure drop to be reflected in the column solution and gives the controller access to the flooding factor. Not available when using RATEFRAC Software. For DPCALC values greater than 0.0, the real number argument is the number to divide the calculated pressure drop per theoretical tray to adjust for tray efficiency. For example, a column is modeled as having 8 theoretical trays in a section, but in fact has 10 actual trays. Set DPCALC=0.8 to adjust to the actual pressure drop. If DPCALC is set to 0.0, tray sizing and rating calculations are executed at calculation time, but the column pressure profile is not updated.

SFACTOR

The system factor for each section. Applying a value of less than 1.0 results in a flood condition reported at lower loading. In this case, tray sizing runs predict a larger diameter column. Most often, a system factor is provided when foaming is expected. Table 12.71 provides some suggested values: Table 12.7-1 Suggested System Factors

Service Non-foaming systems Fluorine systems Moderate foaming, e.g., oil absorbers, amine and glycol regenerators Heavy foaming, e.g., amine and glycol absorbers Severe foaming, e.g., MEK units Foam stable systems The default is 1.0

SFACTOR 1.00 0.90 0.85 0.73 0.63 0.30

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The following entries apply only to tray sizing (TSIZE): FFACTOR Flooding factor, as a percent of flood. For tray sizing problems, the flooding factor is a target never to be exceeded in a given section. PRO/II software will predict the exact size required to meet the flooding factor for each tray. The next standard size larger and standard size smaller than the calculated diameter size will be rated. Finally, PRO/II software will scan the calculated sizes for the largest next larger size and rate the entire section based on that diameter. Valid entries are 20 to 100. Default values based on tray diameter are listed in table 12.7-2. DPCALC is required if the flooding factor is to be specified using a controller, or if it is to be referenced by other unit operations. Table 12.7-2 Default Flooding Factors Tray Diameter feet 0-2 2-4 4 - 10 10 - 50 DMIN meters 0.0 0.6096 0.6096 1.2192 1.2192 3.0480 3.0480 15.2400 FFACTOR 70 75 78 80

Minimum column diameter. The default is15 inches (or equivalent metric, SI). This entry is available only for sizing calculations (not rating). Specifies a single segment in a section as the basis for diameter calculations for RATEFRAC Software only. Observing the DMIN constraint, the diameter is computed for this designated segment. That computed diameter is then applied to all other segments in the section. If omitted, the calculated diameter is the largest diameter resulting from performing sizing calculations on every segment in the section.

BASESEG

The following entries are valid for tray rating (TRATE) only: DIAMETER (TRAY, uflen) THICKNESS (DECK, uflen) The diameter of the tray (column diameter). Defaults to units of fine length. The deck thickness. The units default to gauge (English) or millimeters (metric, SI). Valid entries are listed in Table 12.7-3.

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Units of fine length may be used as an alternative to gauge.

Table 12.7-3 Deck Thickness Gauge 3 10 12 14*
* default

Inches 0.250 0.134 0.104 0.074

Millimeters 6.35 3.40 2.64 1.88

THICKNESS(VALVE)

The valve thickness. The units default to gauge (English) or millimeters (metric, SI). Valid entries are listed in table 12.7-4.
Table 12.7-4 Valve Thickness

Gauge 10 12 14 16* 18 20 * default

Inches 0.134 0.104 0.074 0.060 0.050 0.037

Millimeters 3.40 2.64 1.88 1.52 1.27 0.94

NUMBER(VALVES or CAPS) SPACING(CAP)

The number of valves or caps on a tray. If not given, this number is calculated based on standard configurations. The outside to outside bubble cap spacing. If not given and NUMBER(CAPS) is not given, it defaults to 1 inch (25.4 mm). The approach to flood expressed as a fraction of the flooding point. Defaults to 0.5. Allowed values are in the range (0.0 1.0).

FLAPPROACH

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DIAMETER(VALVE or SIEVEHOLE or CAP)

The diameter of the valve, sieve hole or bubble cap. The allowable sizes are listed in table 12.7-5.

Table 12.7-5 Allowable Valve, Sieve Hole and Bubble Cap Diameters Valve Sieve Caps inches 1.875 0.50 3 4 6 millimeters 47.625 12.7 76.2 101.6 152.4 Default Default for any size sieve Default when Dcol <=48 inches Default when Dcol > 48 inches

The standard bubble cap designs are listed in Table 12.7-6.

Table 12.7-6 Standard Cap Designs Material Nominal size, in. Cap: U.S. Standard gauge OD, in. ID, in. Height over-all, in. Number of slots Type of slots Slot width, in.: Bottom Top Slot height, in. Height shroud ring, in. Riser: U.S. Standard gauge OD, in. ID, in. Standard heights, in.: 0.5-in. skirt height 1.0-in. skirt height 1.5-in. skirt height Riser-slot seal, in. Cap areas, in.: Riser Reversal Annular Slot Cap 3 16 3.000 2.875 2.500 20 Trpzl 0.333 0.167 1.000 0.250 16 2.000 1.875 2.250 2.750 3.250 0.500 2.65 4.18 3.35 5.00 7.07 Stainless Steel 4 16 4.00 3.875 3.000 26 Trpzl 0.333 0.167 1.250 0.250 16 2.625 2.500 2.500 3.000 3.500 0.500 4.80 7.55 6.38 8.12 12.60 6 16 6.000 5.875 3.750 39 Trpzl 0.333 0.167 1.500 0.250 16 4.000 3.875 2.750 3.250 3.750 0.500 11.68 17.80 14.55 14.64 28.3

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Table 12.7-6 Standard Cap Designs Area ratios: Reversal/riser Annular/riser Slot/riser Slot/cap 1.58 1.26 1.89 0.71 1.57 1.33 1.69 0.65 1.52 1.25 1.25 0.52

HOLEAREA(PCT)

Valid only with SIEVE trays, this is the total effective area of sieve holes as a percentage of the active area. The default is 12 percent. Valve construction material. Allowable entries are listed in table 12.7-7.

MATERIAL(VALVE)

Table 12.7-7 Valve Construction Material Entry AL CS NI CU SS *default Material Aluminum Carbon steel Nickel Copper Stainless steel* Entry PB TI MONEL HAST Material Lead Titanium Monel Hastelloy

WEIR

Weir height above tray. The default is 2 inches (50.8 mm) for valve and sieve trays. The default values for bubble cap trays are shown in table 12.7-8.
Table 12.7-8 Default Values for Weir Height Using Bubble Cap Trays Cap Diameter inches 3 4 6 millimeters 76.2 101.6 152.4 Weir Height inches 2.75 3.00 3.25 millimeters 69.85 76.20 82.55

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DCC

Downcomer clearance defined as the bottom of weir clearance above the next lower tray. Defaults to the weir height less 0.5 inch (12.7 mm). Downcomer width. Eight values may be entered here depending on number of passes. They are:
Table 12.7-9 Format of Downcomer Data

DCW

Downcomer Width Side center off-center off-side

Top of Downcomer value1 value2 value3 value4

Bottom of Downcomer value5 value6 value7 value8

Valid Number of Passes 1,2,3,4,5 2,4 3,4,5 5

Figure 12.7-1 illustrates the tray flow path configurations.

Figure 12.7-1 Tray Flow paths

USID CASE

An identification field may be added. It does not affect calculations. It may contain up to 72 characters. An identification field may be added. It does not affect calculations. It may contain up to 72 characters.

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Examples
E12.7-1: Tray Sizing Example
A column with eight theoretical trays is to be sized for valve trays spaced 20 inches apart on trays 2 through 4. The actual pressure drop will be adjusted, assuming that there are 4 actual trays in this section. Trays 5 through 7 are sieve trays using the default spacing. The pressure drop is adjusted to reflect 4 actual trays. A system factor of 0.9 is applied.
COLUMN UID=1 PARAM TRAY=8 FEED FD,5 ... additional COLUMN input (not shown) ... TSIZE SECTION(1)=2,4, VALVE, SPACE(TRAY,IN)=20, DPCALC=0.75 TSIZE SECTION(2)=5,7, SIEVE, SF=0.9, DPCALC=0.75

E12.7-2: Tray Rating Example

A column with eight theoretical trays is to be rated. The simulation will model two rating sections; the first having V1 type valves on the trays; the second having sieve trays. The table to the right lists the data that are needed to model the mechanical configurations of the two sections.
COLUMN UID=1 Data Item Tray number Type Passes System factor Tray spacing, in. Diameter, ft. Material Hole area, % Weir height, in DC clearance, in DC width, in Tray efficiency Section 1 2-4 V1 Valve 2 1.0 21 6.25 CS 3.0 2.75 5.0, 3.0 0.75 Section 2 57 Sieve 4 0.9 21 8.0 13.0 2.5 2.0 Default 0.75

PARAM TRAY=8 FEED FD, 5 ... additional COLUMN input ... TRATE SECTION(1) = 2, 4, V1, PASSES = 2, SF = 1.0, SPACE(TRAY,IN) = 21, DIAM(TRAY,FT) = 6.25, & MATERIAL = CS, WEIR(IN) = 3.0, DCC(IN) = 2.75, & DCW(IN) = 5.0, 3.0, DPCALC = 0.75 TRATE SECTION(2)=5,7, PASSES=4, SIEVE, SF=0.9, & SPACE(TRAY,IN)=21, DIAM(TRAY,FT)=8.0, & HOLEAREA=13., WEIR(IN)=2.5, DPCALC=0.75

&

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General Information - Random Packing

The IO, Enhanced IO, SURE, and CHEMDIST algorithms support simulation of distillation using conventional random tower packing. Pressure drops are 4 5 rigorously calculated using the method of Tsai , Norton Co or KOCH6 GLITSCH. The flood point is calculated by the method of Eckart , KOCHGLITSCH or optionally supplied by the user. Separation efficiencies, in the form of Height Equivalent to a Theoretical Plate (HETP), may optionally be 7 calculated using a rule-of-thumb based on the method of Frank . Packing efficiencies and capacities for Norton high performance packing may be calculated based on the Norton correlations5. Calculations are based on the total vapor leaving a packed stage and the total liquid leaving a packed stage. The column may be divided into a maximum of 70 sections through keyword files. Data for several types of random packing are contained in the program. For these packing types, the user need only supply the packing size. For other types of random packing, the packing factor must be supplied as determined from some suitable user data. The packing factors built into the program are intended for use with the Norton correlation or the KOCH-GLITSCH internal correlations. No packing factors are published for the Tsai correlation, so Norton packing factors are used.

Rating or Design
Calculations can be performed either with a fixed diameter operating in a rating mode, or with some performance limitation imposed on the simulation requiring the calculation of the diameter, thereby operating in a design or sizing mode. Limitations may be imposed based on: A maximum pressure drop over a packed section. A maximum pressure drop per foot of packing A maximum approach to flooding. A maximum approach to efficient capacity.

Pressure Profiles (not applicable in RATEFRAC routines)

The pressure profile is defined by the user in the usual way using either the PRESSURE statement or the PSPEC statement (See Section 12.1). This fixes the pressure drop across the condenser and reboiler (if present), fixes the pressure drop across trays for which no hydraulic calculations are requested, and provides an initial estimate of the pressure profile for the column. As calculations approach solution, the column pressure drop profile is updated. This procedure is repeated until convergence of both the pressure profile and the usual distillation equations are achieved. Updating of the pressure profile

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usually occurs two or three times. As a result, packed columns converge in approximately three of four more iterations than are required for the same column without packing.

Theoretical Stages in Equilibrium Models

(not applicable in RATEFRAC routines) The number of theoretical stages must be defined on the PARAMETER statement in the usual way. If the user defines the height of packing, then the HETP is calculated as the packed height divided by the number of packed stages (segments). If the height of packing is not defined, then the program either uses the supplied HETP value or the HETP calculated from Franks rule-of-thumb and calculates the height based on the number of theoretical stages and this HETP value. PRO/II software never alters the number of stages entered on the TRAY entry of the PARAMETER statement.

Data Requirements
Packed column calculations require actual (flowing) liquid and vapor densities. Density data must be provided for all non-library user supplied components. Liquid viscosity is required, but if a method is not explicitly defined by the user, the viscosity contribution to the correlation is omitted. Surface tension is required when the Norton method is used for efficient capacity and HETP calculations.

Additional Data Requirements for the RATEFRAC Rate-Based Model

As the only non-equilibrium rate-based stage model in PRO/II software, RATEFRAC routines has additional data requirements for solving packed sections. These data include: Void fraction of the packing Built-in specific area of the packing (expressed as area per volume) Critical surface tension of the packing material RATEFRAC is a non-equilibrium model that does not utilize theoretical trays. As a consequence, it does not support any of the efficiency options normally available in equilibrium models. These include the keywords CSMETHOD, CSMAX, CSDESIGN and CSAPPROACH, among others. HETP is not involved in RATEFRAC calculations, so none of the options involving it are available. These options include the keywords HETP and HMETHOD. After RATEFRAC software solves, it computes HETP values for reporting purposes only.

Random Packing Types

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The rigorous mass transfer models used in RATEFRAC Software require additional data to characterize each random packing. This data is not required by the equilibrium-based algorithms in PRO/II software. Data for random packing types and sizes have been licensed from Koch-Glitsch, LP. These are the only packing supported by RATEFRAC Software. They are clearly identified in table12.7-11 References: Tsai, T.C., Packed-Tower program has special features, Oil and Gas Journal, Sept, 1985, p. 77. NORTON Co., Bulletin 1HP-1, 1987. Perry, Chemical Engineers Handbook 6th ed., McGraw-Hill, P. 18-22. Vital, T.J., Grossel, S.S. and Olsen, P. I., Estimating separation efficiency, Hydrocarbon Processing, December, 1984, p. 75.

Input Description Random Packing (Table 12.7-10, not for RATEFRAC)

PACKING SECTION(idno) = segno1, segno2, TYPE = itype, (itype = 1 to 20) SIZE(uflen) = value, { FACTOR(FT or M) = value ,} { HEIGHT(uleng) = value or HETP(uleng) = value or HMETHOD=FRANK or NORTON, DPMETHOD = NORTON or TSAI or PNORTON, { DPSECTION(upres, uleng) = value or DPPACK(upres, uleng) = value, or DIAMETER(uflen) = value,} FLMETHOD or { FLOOD(uvelo) = value, DESIGN(uvelo) = value, } or FLAPPROACH=0.5 CSMETHOD, { CSMAX(uvelo) = value, CSDESIGN(uvelo) = value, CSAPPROACH = 0.88 } { USID = text*72, CASE = text*72 }

Note: DPMETHOD is ignored for Koch-Glitch random packing. Built-in KochGlitch packing factors (FACTOR) cannot be changed through keyword input.

Chapter 12.7

COLUMN HYDRAULICS 460

RATEFRAC Random Packing (Table 12.7-11)

PACKING SECTION(idno) = segno1, segno2, TYPE = itype, SIZE(uflen) = value, HEIGHT(uleng) = value, DIAMETER(uflen) = value, or { ESTDIA(uflen) = value and FLAPPROACH = 0.5, BASESEG = segno1 } { FACTOR(FT or M) = value,} VOIDFRACTION(ufrac) = value, LIQMIXING = COMPLETE or LINEAR or LOG, VAPMIXING = COMPLETE or LINEAR or LOG, CSURFACETENSION(usurf) = value, { USID = text*72, CASE = text*72 }

SECTION

Defines the section of the column to be rated or sized. idno Integer section ID number.

segno1, First and last segments to include in the section. Each segno2 segment should be included in only one section. TYPE The packing type used in this section. For all algorithms other than RATEFRAC Software, select a packing type from Table 12.7-10 or 12.7-11 It is used along with the packing size to determine the packing factor by table lookup. If, not given, the packing factor must be provided. For RATEFRAC Software, select a packing from Table 12.7-11. RATEFRAC Software uses SPAREA instead of a packing factor. The nominal packing diameter. For any equilibrium stage model, chose one of the sizes in Table 12.7-10 or 12.7-11. Equivalent IMTP sizes also are shown in Table 12.7-10. The SIZE and TYPE entries determine the packing factor if the packing factor entry is omitted. The dimensional units class is fine length. For RATEFRAC Software, select a size only from Table 12.7-11. RATEFRAC Software requires a SIZE entry. Specifies the diameter of this packed section. The dimensional units class if fine length (inch, mm, etc.) This key word acts as a toggle switch. It is required for rating calculations. It is not allowed for sizing (design) calculations. Used only for design (sizing) calculations to provide an initial estimate of the diameter of the packed section. It cannot be used when the DIAMETER entry is present. (Used in RATEFRAC Software, ignored by other models.)

SIZE (uflen)

DIAMETER (uflen) or ESTDIAM (uflen)

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BASESEG

Specifies a single segment in a section as the basis for diameter calculations for RATEFRAC Software only. Observing the DMIN constraint, the diameter is computed for this designated segment. That computed diameter is then applied to all other segments in the section. If omitted, the calculated diameter is the largest diameter resulting from performing sizing calculations on every segment in the section.

DPMETHOD Selects the method for calculating the pressure drop. The default method is NORTON. All equilibrium models allow TSAI and PNORTON as alternative methods. For RATEFRAC Software, the default method is KOCH which uses proprietary correlations provided by Koch-Glitsch, LP. This keyword is ignored for KOCHGLITSCH random packing. DPSECTION DPSECTION is the maximum allowable pressure drop in this (upres) section. DPPACK is the maximum allowable pressure gradient in pressure per length units. These maximum pressure drops are or allowed when in design mode. If omitted, the column diameter is DPPACK sized to meet the approach to flood or the approach to efficient (upres, capacity criteria. If given, the most limiting case (pressure drop or uleng) approach) is used to size the column diameter.

FACTOR (FT or M)

The packing factor for this section required for pressure drop and flooding calculations. If TYPE and SIZE keywords are given corresponding to an available entry in Table 12.7-10 the FACTOR 2 3 keyword is not required. The available units are FT (for ft /ft ) or M( 2 3 for m /m ).

Chapter 12.7

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Table 12.7-10 Random Packing Factors for Equilibrium Models (not RATEFRAC Software) 2 3 2 3 (Upper values are ft /ft , lower values are m /m .)
Random (in) Packing (mm) TYPE Type (size) 0.25 6.3 0.375 9.5 0.5 12.7 0.625 15.9 #15 0.75 19 1.0 25.4 #25 1.25 31.7 1.5 38.1 #40 2.0 50.8 #50 3.0 76.2 #70 3.5 88.9

1 2 3

IMTP R (Metal) Hy-Pak TM (Metal) Super Intalox R Saddles (Ceram) Super Intalox Saddles (Ceram) Pall Rings (Plastic) Pall Rings (Metal) Intalox Saddles (Ceramic) Rasching Rings (Ceramic) Rasching Rings (1/32 Metal) Rasching Rings (1/16 Metal) Berl Saddles (Ceramic)

51 167

41 135 45 148 60 197 40 131

24 78.7 29 95

18 59 26 85.3 30 98,4 28 92

12 39.4 16 52.5

18 59 17 55.8 18 59 22 72 37 121

5 6 7 8 9 10 11
R

95 312 81 266 725 2379 1600 5249 700 2297 1000 3281 1000 3281 390 1280 580 1903 580 1903 300 984.2 410 1345 2953 900 240 787.4 380 1247 170 558 300 984.2 145 476 255 837 155 509 220 170 558

55 180 56 184 92 302 179 587 115 377 114 374 110 361 110 361 125 410

40 131 40 131 52 171 93 305

26 85 27 89 40 131 65 213

83 272 65 213

57 187 45 148

32 105

TM

IMTP and Intalox are registered marks of Norton Company. Hy-Pak is a trademark of Norton Company.

Chapter 12.7

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Table 12.7-11 Koch-Glitch Random Packing Types

TYPE Koch-Glitsch
Random Packing Type

Available sizes
one size Inches mm Inches mm Inches 0.625 1.0 mm 15.88 25.4 Inches 0.625 1.0 mm 15.88 25.4 Inches mm Inches mm 1.0 25.4 1.0 25.4 one size one size one size one size one size Inches mm Inches mm Inches mm 1.0 25.4 1.5 38.1 1.0 25.4 1.5 38.1 2.0 50.8 2.0 50.8 3.0 76.2 3.5 88.9 1.5 38.1 1.5 38.1 1.5 38.1 1.0 25.4 1.5 38.1 2.0 50.8 2.0 50.8 2.0 50.8 2.0 50.8 2.0 50.8 2.0 50.8 3.5 88.9 3.5 88.9 3.0 76.2 3.0 76.2 4.0 101.6 2.5 63.5 3.0 76.2 4.0 101.6 5.0 127

12 13 14 15 16 17 18 19 20 21 24 22 23 25 26

Snowflake (Plastic) Cascade MiniRing (metal) Cascade MiniRing (plastic) FlexiRing (Metal) FlexiRing (Plastic) Super Intalox Saddles(Plastic) Flexi Saddles (Ceramic) IMTP (Metal) #25 IMTP (Metal) #40 IMTP (Metal) #50 IMTP (Metal) #60 IMTP (Metal) #70 Hy-Pak (Metal) Beta Rings (Plastic) Flexi Saddles LPD (ceramic)

HEIGHT (uleng)

The height of the packed section. Default units are FT (English) or M (metric, SI). If not given, this value is determined from the number of theoretical stages in the section and the supplied or calculated HETP value. Required in each packed section when using RATEFRAC Software.

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or HETP The height of the packed section. If not given, this value is determined from the number of theoretical stages in the section and the supplied or calculated HETP value. HEIGHT and HETP are mutually exclusive. RATEFRAC equilibrium sections require HEIGHT. HETP is not supported by RATEFRAC Software. HMETHOD Selects the method for calculating the HETP. The default method is FRANK. Nortons method may be selected when IMTP packing is used. Not available in the RATEFRAC software model. Not supported by RATEFRAC software.

The following four keywords allow using approach-to-flood as the criterion for sizing and rating. RATEFRAC Software supports only FLAPPROACH. FLMETHOD In the absence of any other flood method or Norton method keywords, this keyword selects the approach to flood as the design and rating criteria. FLMETHOD is default if no method is given. Not allowed with RATEFRAC software.

FLOOD (uvelo)

This entry is defined by the following equation:

FLOOD = V f * G / ( L G )
where Vf= superficial vapor velocity at flood. If a value for FLOOD is given, Vf is calculated by this equation. If not given, Vf is calculated 6 by Eckarts correlation . The default (velocity) dimensions are FT/SEC (English) or M/SEC (metric, SI). Not allowed with RATEFRAC Software.

DESIGN (uvelo)

This is the design velocity, defined by the following equation:

DESIGN = Vd * G / ( L G )
where Vd = superficial vapor velocity at design. If DESIGN is not given, it defaults to DESIGN = FLAPPROACH * FLOOD This value of Vd, whether calculated or supplied, becomes the basis for column diameter calculations in design mode. Not allowed with RATEFRAC Software.

FLAPPROACH The approach to flood expressed as a fraction of the flooding point. Defaults to 0.5. Allowed values range is (>0.0 1.0). KOCH-GLITSCH packing sizing supports only

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FLAPPROACH.

The following four keywords are relevant when Nortons approach to efficient capacity is used as the criterion for sizing and rating. These keywords may not be used with any of the previous four keywords. Currently, only IMTP packing are supported by this procedure. Not available in RATEFRAC Software. CSMETHOD In the absence of any other flood method or Norton method keywords, this keyword selects the Norton approach to efficient packing as the design and rating criteria. Not available in RATEFRAC Software. This entry is defined by the following equation:

CSMAX (uvelo)

CSMAX = V E * G / ( L G )
where Ve= superficial vapor velocity at efficient capacity. If a value for CSMAX is given, it is used along with CSAPPROACH to calculate the design superficial velocity. If not given, CSMAX 5 is calculated by the procedure outlined by Norton . The default dimensional units are FT/SEC (English) or M/SEC (metric, SI). CSMAX is the same as CSC given in the Norton Bulletin. Not available in RATEFRAC Software.

CSDESIGN (uvelo)

This is the design velocity, defined by the following equation:

CSDESIGN = VD * G / ( L G )
where Vd = superficial vapor velocity at design. If CSDESIGN is not given, it defaults to CSDESIGN = CSAPPROACH * CSMAX This value of Vd, whether calculated or supplied, becomes the basis for column diameter calculations in design mode. Not available in RATEFRAC Software.

CSAPPROACH The approach to efficient capacity expressed as a fraction of the efficient capacity point. Defaults to 0.88. Allowed values are in the range (0.0 1.0). (Not RATEFRAC .) Not available in RATEFRAC software.

The following keywords are available only when using RATEFRAC Software. They are ignored by all other column models.

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VOIDFRAC (ufrac) LIQMIXING

The fraction of the packing volume that is void space. Values should be in the range 0.6 to 0.9999 The method for liquid mixing. Options are COMPLETE (the default), LINEAR, and LOG (logarithmic). Used only by RATEFRAC Software. The method for liquid mixing. Options are COMPLETE (the default), LINEAR, and LOG (logarithmic). Used only by RATEFRAC Software. An identification field may be added. It does not affect calculations. It may contain up to 72 characters An optional identification field of up to 72 characters. It does not affect calculations.

VAPMIXING

USID CASE

Examples
E12.7.3: Random Packed Column Rating Example
A column contains 1" ceramic Rasching Rings at theoretical stages 2 through 4, with a column diameter of 4.0 feet. This section is to be rated as a percentage of flood, via Eckarts calculations using Tsais pressure drop correlations. The HETP is calculated using Franks rule-of-thumb. A second section from tray 5 through 7 has a column diameter of 5.25 feet, contains 5/8" IMTP packing and is to be rated using Nortons correlation and Nortons pressure drop correlation. The HETP is calculated via Nortons HETP correlation.
COLUMN UID = RanPak PARAM TRAY = 8 FEED FD, 5 ( additional input data omitted ) PACKING SECTION(1) = 2, 4, TYPE = 8, SIZE = 1.0, DIAMETER(FT) = 4.0, DPMETH = TSAI, HMETHOD = FRANK SECTION(2) = 5, 7, TYPE = 1, SIZE = 0.625, DIAMETER(FT) = 5.25, SIZE = 0.625, DPMETH = NORTON, HMETHOD = NORTON, CSAPP & & & & &

PACKING

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E12.7.4: Random Packed Column Design (Sizing) Example

The same data as for Example 3, except PRO/II software is to determine the diameter of each section. The design criteria are 1) for section 1, an approach to flood of 65% and 2) for section 2, an approach to efficient capacity of 90%.
COLUMN UID = RanPak PARAM TRAY = 8 FEED FD, 5 ( additional input data omitted ) PACKING SECTION(1) = 2, 4, TYPE = 8, SIZE = 1.0, DPMETH = TSAI, HMETHOD = FRANK, FLAPPROACH = 0.65 SECTION(2) = 5, 7, TYPE = 1, SIZE = 0.625, DPMETH = NORTON, HMETHOD = NORTON, CSAPP = 0.90 & & & &

PACKING

Chapter 12.7

COLUMN HYDRAULICS 468

General Information - Structured Packing

The IO, Enhanced IO, SURE, CHEMDIST, and RATEFRAC algorithms in the PRO/II column model support structured packing sizing (design) and rating calculations. The IO, Enhanced IO, SURE, and CHEMDIST algorithms utilize equilibrium stage models and HETP to simulate packed sections of theoretical stages. RATEFRAC Software uses rate-based methods to simulate actual segments in packed sections. There are fundamental differences in these two approaches. This is most apparent in the different data requirements of the two approaches. The remainder of this section includes separate documentation where these differences exist. Generally, RATEFRAC Software supports most (but not all) of the features available for the equilibrium stage models. RATEFRAC Software also requires additional data that is not supported by the equilibrium stage models.

Using Structured Packing with Equilibrium Column Models

The IO, Enhanced IO, SURE, and CHEMDIST algorithms support the simulation of distillation using Sulzer and KOCH-GLITSCH structured tower packing. Pressure drop and percent capacity are calculated according to the 8 methodology of Spiegel and Meier . KOCH-GLITSCH method is used to calculate pressure-drop and flood point for KOCH-GLITSCH structured tower packing. Calculations are based on the total vapor entering and the total liquid leaving the total height equivalent of a theoretical plate. The column may be divided into a maximum number of 70 sections through keyword files.

Theoretical Stages
The number of theoretical stages must be defined on the PARAMETER statement in the usual way. If the user defines the height of packing, then the HETP is calculated as the packed height divided by the number of packed stages. If the height of packing is not specified, then PRO/II software uses the user-supplied HETP value and calculates the height based on the number of theoretical stages and this HETP value.

Rating or Design
Calculations may be performed either with a fixed diameter in a rating mode, or with percentage capacity or approach to flood specified in a design or sizing mode.

Pressure Profiles
The pressure profile is defined in the usual way using either the PRESSURE statement, or the PSPEC statement (see Section 12.1, Column Input). This fixes the pressure drop across the condenser and reboiler (if present), fixes the

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COLUMN HYDRAULICS 469

pressure drop across trays for which no hydraulic calculations are requested, and provides an initial estimate of the pressure profile for the column. As calculations approach solution, the column pressure drop profile is updated. This procedure is repeated until convergence of both the pressure profile and the usual distillation equations are achieved. Updating the pressure profile usually occurs two or three times. As a result, columns containing structured packing converge in approximately three or four more iterations than are required for the same column without packing.

Definitions:
100% capacity is defined as a pressure drop of 10 mbar/m. Stable operation at this capacity is possible, but the gas load is higher than at which maximum efficiency is obtained. Flooding occurs when the interaction between gas and liquid is so strong that stable counter-current operation is no longer possible. Pressure drop and holdup (fluid retained in the packing) increase sharply, and separation efficiency falls rapidly with slight increases in gas or fluid flow rates. Flooding occurs at gas loads above 105-110% capacity. While flooding is widely referred to in the literature in qualitative rating of columns, 100% capacity is the criterion used by Sulzer for quantitative rating, since it may be more precisely measured, and since the results are independent of the liquid-gas system employed. F-factor is defined as wGAS (GAS) , where wGAS is the superficial gas velocity. The maximum recommended gas load is that corresponding to a pressure drop of 3 mbar/m.
0.5

Data Requirements
All calculations require liquid and gas densities. Pure component liquid and gas densities must be entered for all non-library components. All calculations also require liquid viscosity and surface tension. The user must enter these data for all non-library components, and a transport method must be specified on the METHODS statement in the Thermodynamic Data Category of input. Additionally, the user must specify the packing type, the top pressure, the packed height and either column diameter (rating mode) or percent capacity (design mode). Additional Data Requirements for RATEFRAC Software As the only non-equilibrium rate-based stage model in PRO/II software, RATEFRAC Software has additional data requirements for solving packed sections. These data include: Void fraction of the packing

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COLUMN HYDRAULICS 470

Built-in specific area of the packing (expressed as area per length) Critical surface tension of the packing material

RATEFRAC Software is a non-equilibrium model that does not utilize theoretical trays. As a consequence, it does not support any of the efficiency options normally available in equilibrium models. These include the keywords CSMETHOD, CSMAX, CSDESIGN and CSAPPROACH, among others. HETP is not involved in RATEFRAC routines rate-based calculations, so none of the options involving it are available. These options include the keywords HETP and HMETHOD. After RATEFRAC Software solves, it computes HETP values for reporting purposes only.

Structured Packing Types for Equilibrium Stage Models

The IO, Enhanced IO, SURE, and CHEMDIST algorithms require packing data suitable for use in equilibrium stage models. Table 12.7-12 lists data for several types of Sulzer structured packing. Table 12.7-13 lists several types of KOCH-GLITSCH structured packing. Users need only specify the packing type; no further packing-related information is required. Detailed descriptions of the various packing types, and the applications and operating conditions for 9 which they are available are given in Sulzer document 22.13.06.40 , available from your SimSci representative. Generally, the SULZER key word must be used to select a structured packing from table 12.7-12. Data in Table 10.7-14 is incompatible and should not be used. Use FLEX, INTALOX or KGWIRE keywords to select a KOCH-GLITSCH structured packing from table 12.7-13. The most widely used packing type is MELLAPAK 250.Y (M250Y); a mid-range packing in terms of both separation performance and capacity. If the user is unsure which packing type is most suitable for the application, M250Y is recommended for initial calculations. If greater capacity/lower pressure drop is required, a less dense packing, e.g., MELLAPAK 125.Y (M125Y) should be selected. If greater separation performance is required, a denser packing, e.g., MELLAPAK 350.Y should be chosen. Refer to the manufacturer if unsure which packing type to use.

Structured Packing Types for RATEFRAC

The rigorous mass transfer models used in RATEFRAC software require additional data to characterize each structured packing. Structured packing data licensed from Koch-Glitsch, LP are the only packing supported by RATEFRAC software. They are clearly identified in table 12.7.13. Data in Table 12.7-12 is incompatible and should not be used.

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COLUMN HYDRAULICS 471

Restrictions for Sulzer Packing

PRO/II software uses correlations of experimental data in calculating capacity and pressure drop. There is therefore a risk associated with their use for conditions outside the ranges for which the data were obtained. This risk increases the degree of extrapolation from data measurement conditions. The experimental data used to generate the correlations used were obtained in these ranges: Gas density (kg/m3) 0.05-60 Liquid density (kg/m3) 400-1100 Liquid viscosity (cP) 0.05-2 Liquid surface tension (mN/m) 2.1-72 F-factor 0.05-5 Specific liquid load (m3/m2-hr) 0-20 Pressure (bar) 0.01-20 (capacity)

Accuracy
The capacity calculated by PRO/II software using the Sulzer correlations is within 10%, and that of the pressure drop within 20%. These accuracy estimates are somewhat conservative; accuracy in most cases is better, and an additional factor of safety to allow for prediction inaccuracy is usually not necessary. A safety factor is however necessary when there is uncertainty associated with the operating conditions, or where these are outside the ranges listed previously.

References:
Sulzer Chemtech, Document 22.54.06.40, Correlations of the performance characteristics of the various MELLAPAK types, 1991

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Sulzer Chemtech, Document 22.13.06.40, Separation columns for distillation and absorption, 1991.

Input Description Structured Packing Structured Packing (not for RATEFRAC See Tables 12.7-12, 12.7-14)
PACKING SECTION(idno) = segno1, segno2, SULZER = type or FLEXE=type or FLEXI=type or INTALOX=type or KGWIREGAUZE =type {and HEIGHT(uleng) = value or HETP(uleng) = value}, { DIAMETER(uflen)=value or CAPACITY=value (>0.0 to 100.0) or FLAPPROACH=value } (FLAPPROACH is >0 to 1.0) { USID = text*72, CASE = text*72 }

RATEFRAC Structured Packing (See Tables 12.7-13)

PACKING SECTION(idno) = segno1, segno2, FLEXI = type or or FLEXE = type or INTALOX = type, or KGWIREGAUZE = type, DIAMETER(uflen) = value, or { ESTDIA(uflen) = value and FLAPPROACH = value, BASESEG = segno1 } HEIGHT(uleng) = value VOIDFRACTION(ufrac) = value, LIQMIXING = COMPLETE or LINEAR or LOG, VAPMIXING = COMPLETE or LINEAR or LOG, CSURFACETENSION(usurf) = value, { USID = text*72, CASE = text*72 }

SECTION

Defines the section of the column to be rated or sized.

idno The idno qualifier is the section ID number, numbered sequentially from the top to the bottom of the column. The default for idno is the next available integer. segno1, These arguments are the top and bottom stages of the section. segno2 All stages between and including segno 1 and segno 2 have identical configurations. SULZER The packing type for the section when using an equilibrium stage model. Sulzer packing options are listed in Table 12.7-

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12. This entry is required. Not available with RATEFRAC software.

Table 12.7-12 Sulzer Structured Packing Types (not for use with RATEFRAC ) SULZER Type M125X M125Y
2

Description 125 m /m3, sheet metal, very high capacity. Suitable for extremely high liquid loads where separation efficiency requirements are low. Configuration angle of X types 30 degree to vertical, Y types 45. Use X types for higher capacity, Y types for higher separation efficiency. 170 m /m , sheet metal, high capacity, moderate separation efficiency. 250 m /m , sheet metal, moderate capacity, high separation efficiency. 350 m /m , sheet metal, moderate capacity, high separation efficiency. 500 m /m , sheet metal, limited capacity, very high separation efficiency. Suitable where column weight is of overriding importance. Metal wire gauze, high capacity, high separation efficiency even at small liquid loads. CY offers maximum separation efficiency, lower capacity than BX. Thin-walled ceramic KERAPAK packing for corrosive and/or high temperature applications.
2 3 2 3 2 3 2 3

M170X M170Y M250X M250Y M350X M350Y M500X M500Y BX CY KERA

The available KOCH-GLITSCH structured packing may be selected using the following key word entries. Tables 12.7-13 and 14 list keywords for available packing. FLEXI or FLEXE or INTALOX or KGWIRE

The packing type for the section when using RATEFRAC software . Select a packing from Table 12.7-13. This entry is required.

Chapter 12.7

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Table 12.7-13 KOCH-GLITSCH Structured Packing Types for IO, Enhanced IO, ChemDist, Sure and RATEFRAC
Keyword FLEXI = F1X F14X F16X F250 F2X F25X F25Y F3X F3Y F35X F4X F4Y P1Y P2Y P3Y F2YP HC70 HC50 HC1Y HC14 HC16 HC25 HC2Y HCZ500 HCT500 Packing Type FlexiPac FlexiPac FlexiPac FlexiPac FlexiPac FlexiPac FlexiPac FlexiPac FlexiPac FlexiPac FlexiPac FlexiPac FlexiPac FlexiPac FlexiPac FlexiPac FlexiPac HC FlexiPac HC FlexiPac HC FlexiPac HC FlexiPac HC FlexiPac HC FlexiPac HC FlexiPac HC FlexiPac HC KOCH-GLITSCH Type 1X 1.4X 1.6X 250X 2X 2.5X 2.5Y 3X 3Y 3.5X 4X 4Y 1Y Plastic 2Y Plastic 3Y Plastic 2Y Plastic 700Y 500Y 1Y 1.4Y 1.6Y 250Y 2Y 500Z Metal 500Z Thin Plastic

Chapter 12.7

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Table 12.7-13 KOCH-GLITSCH Structured Packing Types for IO, Enhanced IO, ChemDist, Sure and RATEFRAC
Keyword INTALOX = I1 I15 I2 I3 I4 I5 TX5 KGWIRE = BX FLEXE = F28 F48 F88 FlexeRamic FlexeRamic FlexeRamic 28 48 88 KG Wire Gauze BX Wire Gauze Packing Type IntaLox IntaLox IntaLox IntaLox IntaLox IntaLox IntaLox KOCH-GLITSCH Type 1T 1.5T 2T 3T 4T 5T 5TX

Table 12.7-14 KOCH-GLITSCH Structured Packing Types for IO, Enhanced IO, ChemDist, and Sure Not for RATEFRAC
Keyword FLEXI = G233 G245 G267 G333 G345 G367 Packing Type FlexiGrid FlexiGrid FlexiGrid FlexiGrid FlexiGrid FlexiGrid KOCH-GLITSCH Type 2-33 2-45 2-67 3-33 3-45 3-67

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HEIGHT(uleng) The packing section overall height in units of fine length. If not given, this value is determined from the number of theoretical stages in the section and the supplied or or calculated HETP value. Required for each section by RATEFRAC software. HETP(uleng) The Height Equivalent to a Theoretical Plate for this section. Default units are FT (English) or M (metric or SI). A value for either HEIGHT or HETP must be given. For the majority of distillation applications, the value of HETP is independent of the gas-liquid system, and the values given 9 in the Sulzer documentation for the various packing types and operating conditions may be used. For absorption applications, this is not the case, and care must be taken that the HETP specified is appropriate for the gas-liquid system in question. Values are given in the Sulzer 9 documentation for several common gas-liquid systems. For other gas-liquid systems, the Absorption Technology Department of the Separation Columns Division of Sulzer Chemtech must be consulted. HETP is not available in RATEFRAC software. RATEFRAC sections require HEIGHT, and do not allow HETP. DIAMETER (uflen) or ESTDIAM (uflen) The diameter of the packed section in "IN" (English) or MM (metric or SI). For rating calculations, this entry is required. For sizing, where the diameter is calculated, this entry is not required. Used only for design (sizing) calculations to provide an initial estimate of the diameter of the packed section. It cannot be used when the DIAMETER entry is present. (Used in RATEFRAC routines, ignored by other models.)

BASESEG

Specifies a single segment in a section as the basis for diameter calculations for RATEFRAC . Observing the DMIN constraint, the diameter is computed for this designated segment. It then is applied to all other segments in the section. If omitted, the first segment (i.e., the segno1 entry of the SECTION keyword) is used by default. Available only in RATEFRAC software.

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COLUMN HYDRAULICS 477

FLAPPROACH The approach to flood expressed as a fraction of the flooding point. Defaults to 0.5. Allowed values are in the range (0.0 1.0). FLAPPROACH (not CAPACITY) is used for KOCH-GLITSCH structured packing sizing. CAPACITY The percent capacity at which the column operates. Specify CAPACITY when the diameter is to be calculated. It is not needed for rating calculations (when column diameter is specified). It is recommended that the value of CAPACITY not exceed 80% to ensure that separation efficiency is maintained at a high value, and that the pressure drop remains low. RATEFRAC allows FLAPPROACH and does not support the use of CAPACITY. The following keywords are available only when using RATEFRAC software . They are ignored by all equilibrium models. VOIDFRAC (ufrac) LIQMIXING The fraction of the packing volume that is void space. Values should be in the range 1.-e-6 to 1.0. The method for liquid mixing. Options are COMPLETE (the default), LINEAR, and LOG (logarithmic). Used only by RATEFRAC software. The method for liquid mixing. Options are COMPLETE (the default), LINEAR, and LOG (logarithmic). Used only by RATEFRAC software. An identification field may be added. It does not affect calculations. It may contain up to 72 characters. An identification field may be added. It does not affect calculations. It may contain up to 72 characters.

VAPMIXING

USID CASE

Chapter 12.7

COLUMN HYDRAULICS 478

Example 12.7.5: Structured Packed Column Rating Example

A 50/50 molar mix of ethyl benzene and styrene is to be separated in a vacuum column operating at 160 mbar. The column is 5 feet in diameter and contains 40 theoretical stages with corrugated metal sheet packing Sulzer type M250.Y at stages 21 through 40. TITLE DIME TEMP = C, PRESSURE = BAR COMPONENT DATA LIBID 1, EBENZENE / 2, STYRENE, BANK=PROCESS,SIMSCI THERMODYNAMIC DATA METHOD SYSTEM=SRKM STREAM DATA PROP STREAM = 1, TEMP = 40, PRESSURE = 0.2, & COMP = 1, 0.5 / 2, 0.5, RATE = 1000

UNIT OP COLUMN UID = COL1 PARA TRAY = 40 FEED 1, 20 PROD OVHD = 2, 500, BTMS = 3 COND TYPE = BUBB DUTY 1, 1 / 2, 40 PSPEC TOP = 0.16, DPCOL = 0.05 PACKING SECTION = 21, 40, SULZER = M250Y, & HEIGHT = 30, DIAM = 5 ESTI MODEL = CONV, RRATIO=10 TEMP 1, 149 / 2, 150 / 11, 190 SPEC STREAM = 3, RATE(M), COMP = 1, & RATIO, & REFFEED, RATE(M), COMP = 1, VALUE = 0.0001 SPEC COLUMN = COL1, RRATIO, VALUE = 10 VARY DUTY = 1, 2 END

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Chapter 12.7

COLUMN HYDRAULICS 480

12.8 Shortcut Distillation

Keyword Summary Unit Identification (required)
SHORTCUT UID=uid, NAME=text

Feeds and Products (required)

FEED sid PRODUCT STREAM= sid, PHASE=L or V or M, DP(upres)= 0.0 or PRESSURE(upres)= value, RATE (basis, urate)= value or PERCENT (basis)= value or CUTPOINT (T or WT or LV)= value WATER sid

Condenser Type (optional)

CONDENSER TYPE=PART or MIXED or BUBB or TFIX or DTBB, TEMP(utemp)=value or DT(utemp)=value

Calculation Options (optional)

EVALUATE MODEL=CONVENTIONAL or REFINE, TRIAL=20, {KEYL= i and KEYH= k}, RRMIN=2.0 or MMMIN=value FINDEX a, b, ...

Specifications (required)
Specifying a stream property (Section 10.4): SPEC STREAM = sid, <property 1>, PHASE=T or L or V, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Specifying the Fenske index: SPEC FINDEX(idno), {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

{ } entries are optional values given are defaults

Chapter 12.8

( ) keyword qualifiers underlined keywords are default.

Shortcut Distillation 481

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The shortcut distillation module uses a generalized Fenske method to predict product distributions for multi-feed, multi-product fractionators. The model supports an unlimited number of feeds and products. Any type of condenser can be used. For water-hydrocarbon systems, if present, free water will decant at the condenser. Many types of product specifications can be made. Columns having exactly one-feed and two-products allow computing the minimum reflux ratio by the Underwood method. In this case, PRO/II software also determines and prints the number of theoretical trays, the actual reflux rates, and condenser and reboiler duties for a set of given R/Rmin or M/Mmin values, based on a Gilliland-type correlation. The method of Kirkbride is used to determine the optimum feed tray location for each operation.

Column Models for Fenske Calculations

An N-product column may be divided into (N-1) sections, with one section between each pair of adjacent products. Two types of models are available in PRO/II software for Fenske calculations, as illustrated in Figure 12.8-1.

Figure 12.8-1 Shortcut Column Models In the CONVENTIONAL model, total reflux condition exists throughout the column. In the REFINE model, the column is represented by a series of one-

Chapter 12.8

Shortcut Distillation 482

feed, two-product columns. While total reflux condition exists in each of these sectional columns, there is no reflux between the sections. For either model, there are (N - 1) * 2 degrees of freedom. Therefore, to define the column operation, a total of (N - 1) * 2 specifications must be made. Users may choose to make any of the generalized product stream specifications described in Section 10.4, except temperature and pressure. The user may also specify the Fenske index (theoretical trays at total reflux) in any column section. Unlike rigorous distillation models, an overhead product consisting of both vapor and liquid phases is combined into one mixed phase total product. Any free water in the overhead, not specifically decanted with a WATER statement, is included in the overhead product; and must be accounted for in the overhead stream specification (if given).

Input Description Unit Identification (required)

SHORTCUT UID=uid, NAME=text

The SHORTCUT statement must appear as the first statement. All entries are general to all unit operations, as described in Section 10.2.

Feeds and Products (required)

FEED sid

The FEED statement is general to all unit operations. Refer to Section 10.2.
PRODUCT STREAM= sid, PHASE=L or V or M, DP(upres)= 0.0 or PRESSURE(upres)= value, RATE (basis, urate)= value or PERCENT (upct)= value or CUTPOINT (M or W or L or T or K or C or R or F)= value

The PRODUCT statement differs significantly from PRODUCT statements for other unit operations. Each product stream, excluding decanted water, is defined on a separate PRODUCT statement. Products must be input in order where the first PRODUCT statement represents the top product for the column. STREAM PHASE Enter the product stream identifier, sid. The PHASE of all products (except from the condenser), is set to either liquid (L - default) or vapor (V). The condenser product may also be set to mixed phase (M). By default, the condenser product phase is automatically set to be consistent with the condenser type.

Chapter 12.8

Shortcut Distillation 483

DP or PRESSURE

The product pressure or pressure increase. For the top product, DP is the pressure increase over the feed. For each subsequent lower product, DP is the pressure increase over the previous product. The default is DP=0. Exactly one of the following three keywords must be provided for all products except for the last (bottom). PRO/II software estimates the bottom product rate by material balance.

RATE PERCENT CUTPOINT

The mole (M - default), weight (WT), or standard liquid volume (LV) rate estimate for the product. The mole (M - default), weight (WT), or standard liquid volume (LV) rate estimate as a percent of total feed. The estimated moles (M), weight (W) or standard liquid volume (LV) cumulative percent based on the TBP curve, or the estimated rate based on the temperature (T, F, C, R, or K) corresponding to the point on the TBP curve. For water/hydrocarbon systems, a pure water phase may be decanted from the condenser as a stream labelled sid. Free water that is not decanted is included in the overhead product.

WATER=sid

Condenser Type (optional)

CONDENSER TYPE=PART or MIXED or BUBB or TFIX or DTBB, TEMP(utemp)=value or DT(utemp)=value

The CONDENSER statement is used to define the condenser. For columns with no condenser, this statement should be omitted. TYPE TEMP DT Defines the condenser type. PRO/II software supports five different condenser types as illustrated in Figure 12.8-2. Defines the condenser temperature for a MIXED or TFIX condenser. Defines the condenser temperature for a DTBB condenser. The resulting temperature will be below the bubble point temperature by that number of degrees.

Chapter 12.8

Shortcut Distillation 484

Figure 12.8-2 Condenser Types

Calculation Options (optional)

EVALUATE MODEL=CONVENTIONAL or REFINE, TRIAL=20, {KEYL= i and KEYH= k}, RRMIN=2.0 or MMMIN=value MODEL Selects the shortcut model. The default is CONVENTIONAL which is used for most applications. The REFINE model is used primarily for multi-product main fractionators such as crude units and FCC main fractionators. The number of Fenske iterations. The default is 20. The light and heavy keys respectively. These values are used only for conventional one feed, two product columns. Supplying these values enables the Underwood calculations for minimum reflux.

TRIALS KEYL and KEYH

Chapter 12.8

Shortcut Distillation 485

i is the component that defines the light key. Similarly, k defines the heavy key component. RRMIN or MMMIN When minimum reflux is calculated, the Gilliland correlation is used to predict five points on the reflux vs. trays curve. The middle point is defined by the ratio to minimum reflux or the ratio to minimum trays. For example, a value of RRMIN=2.5 will cause a tabulation of five points containing reflux vs. number of trays. The middle point will have a reflux equal to 2.5 times the Underwood calculation for minimum reflux. FINDEX a, b, ... This statement allows the user to estimate the Fenske index (or minimum trays) for each section. a is the Fenske index between the top of the column and the first side product, etc. The default value is 2.0 for each section.

Specifications (required)
Specifying a stream property (Section 10.4): SPEC STREAM = sid, <property 1>, PHASE=T or L or V, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Specifying the Fenske index: SPEC FINDEX(idno), {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

The SHORTCUT module supports all stream specifications shown in Tables 10.3-2 A-B except PRESSURE and TEMP. The only available specification on unit operating parameters is the specification of Fenske index (FINDEX). For N products, there are N-1 sections. Since there are two degrees of freedom associated with each section, the SHORTCUT module requires (N - 1) * 2 SPEC statements. FINDEX The specified Fenske index (minimum trays) for section idno.

Thermodynamic Set Selection (optional)

METHOD SET=setid

When several thermodynamic method sets are available, the METHOD statement allows selection of the set applicable to this unit operation. Refer to Section 10.2.

Chapter 12.8

Shortcut Distillation 486

Examples
E12.8-1: Simple Splitter

In a single feed, two product column operating at 700 kPa, the top product is to contain 0.01 mole fraction of component number 5. The bottom product is to contain .001 mole fraction of component 4. It is estimated that the top product will contain 30 weight percent of the feed. A total bubble point condenser is used, operating at 70 kPa below the column pressure. A table of five Gilliland points will be generated about a ratio of reflux to minimum reflux of 2.5.
SHORTCUT UID=SPLT, NAME=SPLITTER FEED 5 PRODUCT STREAM=6, PRESSURE(KPA)=630, PERCENT(WT)=30 PRODUCT STREAM=7, PRESSURE(KPA)=700 SPEC STREAM=6, COMP=5, FRACTION, VALUE=.01 SPEC STREAM=7, COMP=4, FRACTION, VALUE=.001 CONDENSER TYPE=BUBBLE EVALUATE MODEL=CONVENTIONAL,& KEYL=4, KEYH=5, RRMIN=2.5

Figure 12.8-3: Splitter

Chapter 12.8

Shortcut Distillation 487

E12.8-2: Crude Unit

A crude unit with six products (excluding water decant) is simulated with a shortcut model. The following product specifications are desired:
Stream Lt naphtha-hvy naphtha Hvy naphtha Kerosene Diesel Hvy naphtha Kerosene Diesel Bottoms Spec type D86(5%-95%) gap ASTM D86 (95%) ASTM D86 (95%) ASTM D86 (95%) FLOW FLOW FLOW FLOW Value 36 F 323 F 523 F 654 F 2101 BPD 2547 BPD 1104 BPD 2752 BPD

Figure 12.8-4 Shortcut Crude Unit

Chapter 12.8

Shortcut Distillation 488

The REFINE model is used for the simulation. Note that the stripping streams to the side strippers are included with the feed to the column for proper water balance. Note also that the light naphtha and gas will be considered as one stream since only one overhead product is possible for the shortcut column model. (The condenser is represented by a separate flash drum.) The condenser temperature is set at 120 F. ASTM 95% temperatures have been specified instead of endpoints for a more accurate simulation since the Fenske model tends to be too sharp on the tails of the distillation curves.
SHORTCUT UID=CR1, NAME=CTU FEED 1, 12, 8, 9, 10 PRODUCT STREAM=20, PHASE=M, & PRESSURE=35,RATE(BBL/D)=1496 PRODUCT STREAM=3, RATE(BBL/D)=2101 PRODUCT STREAM=4, RATE(BBL/D)=2547 PRODUCT STREAM=5, RATE(BBL/D)=1104 PRODUCT STREAM=6 CONDENSER TYPE=PART, TEMPERATURE=120 WATER 7 SPEC STREAM=3, D86(5), MINUS, STREAM=2, & D86(95), VALUE=36 SPEC STREAM=3, D86(95), VALUE=323 SPEC STREAM=4, D86(95), VALUE=523 SPEC STREAM=5, D86(95), VALUE=654 SPEC STREAM=3, RATE(BBL/D), VALUE=2101 SPEC STREAM=4, RATE(BBL/D), VALUE=2547 SPEC STREAM=5, RATE(BBL/D), VALUE=1104 SPEC STREAM=6, RATE(BBL/D), VALUE=2752 EVALUATE MODEL=REFINE FLASH NAME=CONDENSER FEED 20 PRODUCT L=2, V=11 ISOTHERMAL TEMP=120, PRESSURE=35

Chapter 12.8

Shortcut Distillation 489

Chapter 12.8

Shortcut Distillation 490

12.9 Liquid-Liquid Extraction

Keyword Summary Unit Identification (required)
COLUMN UID=uid, NAME=text

Column Parameters (required)

PARAMETER TRAY=value, LLEX=20 DAMP=1.0, ERRINC=1.0, CUTOFF=1.0E -8

Feeds and Products (required)

FEED sid, trayno/...,SUPERCEDE=ON or OFF PRODUCT OVHD= sid, value, BTMS=sid, value, {L1PART= sid, trayno, value/...}, {L2PART= sid, trayno, value/...}

Column Pseudo Products (optional)

TFLOW {NET(L1 or L2) = sid, trayno/..., TOTAL(L1 or L2) = sid, trayno/...}

Side Heaters/Coolers (optional)

DUTY idno,tno, value/... (Duty in millions of energy/time units. HEAT is an alternate name for DUTY).

Column Heat Loss/Gain (optional)

QSPEC(uduty)=trayno, value/ ... or QCOLUMN QCOND(uduty) =value, QREBO(uduty)=value, QCOL(uduty)=value or QTRAY(uduty)=value (Duty in millions of energy/time units.)

{ } entries are optional values given are defaults

Chapter 12.9

( ) keyword qualifiers underlined keywords are default.

Liquid-Liquid Extraction 491

Stage Pressure (required)

PRESSURE(upres) tno, value/.... or PSPEC PTOP(upres)=value, DPCOL(upres)= 0.0 or DP(upres)=value

Initial Estimate Generator (optional)

ESTIMATE MODEL= SIMPLE

User-supplied Profile Estimates (optional)

{TEMPERATURE(utemp) trayno, value/...}, trayno, value/...} trayno, x1, x2,.../...} {LIQUID(L or L1 or L2, urate)

{CESTIMATE(L or V or L1 or L2)

Performance Specifications (optional Section 10.4)

Specifying a product stream property: SPEC({CHANGE}) STREAM = sid, <property 1>, PHASE=L1 or L2, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Specification Variables (one for each SPECIFICATION statement)

VARY DUTY=idno,..., DRAW=sid,..., FEED=sid,...

Print Options (optional)

PRINT ITER=NONE or PARTIAL or ESTIMATE or ALL PROPTABLES=BRIEF or PARTIAL or ALL, {DIAGRAM}, {COMPOSITIONS=M and/or WT}, { KVALUE}, {KEYL=i, j, KEYH=k, l},

Plotting Results (optional)

PLOT {PROFILE},{L1COMP= i, j / k, l /...}, {L2COMP=m, n / o, p /...}, {LOG}, {SFACTOR}

{ } entries are optional values given are defaults

Chapter 12.9

( ) keyword qualifiers underlined keywords are default.

Liquid-Liquid Extraction 492

Defining Column Parameters (optional - Section 10.5)

DEFINE <property> AS <reference 1>, <property 1>, {<operator>, value or <reference 2>, <property 2>}

Tray Efficiencies (optional 12.1)

TEFF(VAPORIZATION) CEFF(VAPORIZATION) EFACTOR value trayno, value/... trayno, i, value/...

Tolerances (optional)
TOLERANCE EQUILBRIUM=value, ENTHALPY= value, COMP= value

Thermodynamic Set Selection

METHOD SET=setid, trayno/...

General Information
The unit operation may be used to simulate multicomponent liquid-liquid extraction. The extractor may have multiple feeds, with at least one feed to the top stage and another feed to the bottom stage. The extractor has two products: a light-phase overhead product and a heavy-phase bottom product. Theoretical stages are considered with a light and heavy phase in equilibrium leaving each stage. A component purity or recovery specification for each product stream may be entered. One feed or sidedraw or duty must be varied for each specification made. The K-value method must support the prediction of two liquid phases, i.e., must be of type LLE, and must be a liquid activity method or advanced equation of state rather than a generalized K-value predictor. Conventions Although liquid-liquid extraction units generally do not have trays, the LLEX COLUMN borrows its nomenclature from conventional distillation, and theoretical stages are referred to as trays. Thus, a TRAY=5 entry on the PARAMETER statement designates five theoretical stages. Internal flows are referred to as the light (L1) phase and the heavy (L2) phase respectively, with the light phase moving upward and the heavy phase moving downward.

Chapter 12.9

Liquid-Liquid Extraction 493

Input Description Unit Identification (required)

COLUMN UID=uid, NAME=text

The COLUMN statement must appear as the first statement. All entries are general to all unit operations, as described in Section 10.2.

Column Parameters (required)

PARAMETER TRAY=value, LLEX=20 DAMP=1.0, ERRINC=1.0, CUTOFF=1.0E 8

TRAY

This entry is required and specifies the number of stages in the column. Anywhere from one to unlimited stages are allowed. PRO/II software requires the theoretical number of stages. Selects the LLEX algorithm. Supplying an integer argument specifies the number of iterations. Supplying a DAMP factor of less than 1.0 reduces the magnitude of the composition update, from one iteration to the next, and may increase the likelihood of convergence at the expense of CPU time. The default is DAMP=1.0. This limits the size of the sum of the errors increase from iteration to iteration. The default value is 100, which means that the sum of the errors can increase two orders of magnitude between consecutive iterations. Should the sum of the errors increase beyond that, the step size is decreased. The ERRINC entry restricts the initial diverging step from traveling so far that it can not recover. This entry controls the use of the damping factor. When the sum of the errors is larger than the CUTOFF value, the damping factor supplied by the DAMP keyword is used. Should the sum of errors become smaller than the CUTOFF value, the default damping factor of 1.0 is used. The default 8 CUTOFF value is 1.0 x 10- .

LLEX DAMP

ERRINC

CUTOFF

Example: A liquid-liquid extractor with 7 theoretical stages is allowed a maximum of 12 iterations.

PARAMETER LLEX=12, TRAYS=7

Chapter 12.9

Liquid-Liquid Extraction 494

Feeds and Products (required)

FEED sid, trayno/...,SUPERCEDE=ON or OFF

This statement is used to define all feeds to the column. Stream sid is fed to theoretical stage trayno. An unlimited number of feed streams are allowed. The SUPERCEDE option is described in Section 12.1, Column Input.
PRODUCT OVHD= sid, value, BTMS=sid, value, {L1PART= sid, trayno, value/...}, {L2PART= sid, trayno, value/...}

OVHD BTMS sid value

Identifies the overhead product stream. Identifies the bottom product stream. The stream identifier. A molar estimate of either the OVHD or BTMS product rate. Only one of these, for either the overhead or bottom product, is required. Identifies the partial draws of the light (L1) and heavy (L2) liquid. The tray draw number. The actual sidedraw rate in moles per unit time unless the draw is declared as a variable on the VARY statement in which case value is an estimate of the sidedraw rate.

L1PART, L2PART tno value

Column Pseudo Products (optional)

TFLOW {NET(L1 or L2) = sid, trayno/..., TOTAL(L1 or L2) = sid, trayno/...}

The TFLOW statement allows the creation of pseudo streams equivalent to the internal column flows. These streams may be input to other PRO/II software unit operations as desired; however, care must be used not to destroy the problem overall mass balance. An unlimited number of TFLOW streams may be created. NET The net liquid flow from one tray to the next. For example, NET(L1) specifies the pseudo stream to be the light liquid leaving tray tno, not including product draws. The total liquid flow leaving a tray, including product draws.

TOTAL

Example: Set pseudo stream 21 equivalent to the net liquid flow of the heavy liquid from tray 3. TFLOW NET(L2)=21,3

Chapter 12.9

Liquid-Liquid Extraction 495

Side Heaters/Coolers (optional)

DUTY idno,tno, value/...

(Duty in millions of energy/time units. HEAT is an alternate name for DUTY). All heating and cooling duties are defined on the DUTY statement. An unlimited number of duties may be defined, and multiple duties may be given on a single statement. idno Heater/cooler DUTY identification number. This value is an integer that permits the user to identify the duty elsewhere in the input file. Although the idnos need not appear in consecutive order, all the numbers from 1 to n must be used where n is the total number of duties. The tray on which the heater/cooler DUTY exists. The duty in millions of energy per time units. A negative value is given for cooling duty. The value given is the actual value used unless it is defined elsewhere as a specification variable on VARY statement.

tno value

Example: A heater is placed on tray 1, a second heater on tray 10, and a third heater on tray 21. The heater duties for trays 1 and 21 are defined as variables on the VARY statement and do not require estimated duties. The side heater on tray 10 is fixed at 6.0 million energy/time units.
DUTY 1,1 / 2,10,6.0 / 3,21 VARY DUTY= 1,3

Column Heat Loss/Gain (optional)

QSPEC(uduty)=trayno, value/ ... or QCOLUMN QCOND(uduty) =value, QREBO(uduty)=value, QCOL(uduty)=value or QTRAY(uduty)=value

Column heat losses or gains per tray are defined with the QSPEC or QCOLUMN statements. This feature is intended to simulate heat leakage to or from ambient conditions. This differs from the DUTY statement in two important ways. First, the heat transfer specified on the QSPEC or QCOLUMN statements covers a range of trays. Second, only the heat transfer given on the DUTY statement may be varied within the column algorithm as declared on the VARY statement.

Chapter 12.9

Liquid-Liquid Extraction 496

QSPEC

The heat loss (negative), or heat gain (positive) for each individual tray. The loss/gain must be given for the top and bottom trays. The individual loss/gain for trays not defined are determined by linear interpolation using the data given for the nearest tray above and below the tray in question. Thus, the minimum data necessary is the duty for the top and bottom tray. The heat loss/gain for tray 1. The heat loss/gain for tray N. The total heat loss/gain for the column excluding tray 1 and tray N if their respective heat loss/gain was specified. The heat loss/gain for each tray will be defined as (QCOL/NTRAYS), where NTRAYS is the number of trays in the column, excluding tray 1 and tray N if QCOND and QREBO are specified. The heat loss/gain for each tray.

QCOND QREBO QCOL

QTRAY

Stage Pressure (required)

PRESSURE(upres) tno, value/.... or PSPEC PTOP(upres)=value, DPCOL(upres)= 0.0 or DP(upres)=value

The column pressure profile must be defined on either a PRESSURE or PSPEC statement. The solution algorithm does not change the pressure profile.

PRESSURE

The pressure is specified for each individual stage. Pressures must be given for the top and bottom stages. The pressure for stages not defined is determined by linear interpolation from data given for the nearest stages above and below. The top pressure and pressure drop are specified. The pressure profile varies linearly with respect to stage number throughout the column. The pressure at the top of the column. The pressure drop across the column. The pressure drop per stage.

PSPEC

PTOP DPCOL or DP

Chapter 12.9

Liquid-Liquid Extraction 497

Example: The top of a liquid-liquid extractor has a pressure of 230 kPa, and
the bottom (at stage 20) has a pressure of 280 kPa. The following are three ways in which this can be specified.
PRESSURE(KPA) 1,230/20,280 or PSPEC PTOP(KPA)=230, DPCOL(KPA)=50 or PSPEC PTOP(KPA)=230, DP(KPA)=2.777778

Initial Estimate Generator (optional)

ESTIMATE MODEL= SIMPLE

Currently, the SIMPLE method is the only automatic profile generator available for the LLEX in PRO/II software. It assumes the liquid feed to the top is the L2 rate throughout the column, and the liquid feed to the bottom is the L1 rate throughout column. The top and bottom temperatures are estimated to be the top and bottom feed temperatures respectively, and the temperatures profile is interpolated linearly as a function of stage number.

User-Supplied Profile Estimates (optional)

For most applications, the simple profiles provided by the initial estimate generator are adequate. Sometimes a more detailed estimate is necessary. In general, the better the flow profiles, the quicker and more certain the convergence.
TEMPERATURE (utemp) tno, value/...,

The temperature profile is given on a stage by stage basis. PRO/II software linearly interpolates the initial temperatures for stages not estimated. When an ESTIMATE statement is used, the stage temperatures given on the TEMPERATURE statement overwrite the estimated values only on the stages supplied.
LIQUID(L1 or L2) tno, value/...,

The net molar liquid rate excluding liquid draws may be estimated by the user for each stage. Stages not given are calculated via equal molar overflow. Currently, if liquid profiles are provided, flow estimates for both phases are required. When an ESTIMATE statement is used, the liquid flow rates given on the LIQUID statement overwrite the estimated values only on the stages supplied.
CESTIMATE(L1 or L2) tno, x1, x2,.../...

Chapter 12.9

Liquid-Liquid Extraction 498

Composition may be estimated for each stage on a mole fraction basis. The purpose is to provide a closer starting point for algorithm in difficult cases. When CESTIMATE is given, LIQUID flows must be given. Stages not given will be calculated via interpolation.

Example: Estimate the liquid and temperature profiles in the liquid-liquid

extractor.
TEMPERATURE 1,200/21,230 LIQUID(L1) 2,420/21,450 LIQUID(L2) 1,500/20,550

Performance Specifications (optional Section 10.4)

Specifying a product stream property:
SPEC({CHANGE}) STREAM = sid, <property 1>, PHASE=L1 or L2, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

The LLEX algorithm uses the generalized specification format documented in Section 10.4.
Table 12.9-1 Available Product and Internal Specifications Product Specifications RATE(basis,urate) RATE(basis,urate), COMP=i,j FRACTION(ufrac), COMP=i,j PERCENT(upct), COMP=i,j PPM(uppm), COMP=i,j Additional Specifications TEMP(utemp), TRAY=tno Available <operators> RATIO (alias DIVIDE)
The ADD, DIFFERENCE, and MULTIPLIER operators are not allowed with LLEX.

Chapter 12.9

Liquid-Liquid Extraction 499

Specification Variables (one for each SPECIFICATION statement)

VARY DUTY=idno,..., DRAW=sid,..., FEED=sid,...

The LLEX algorithm requires one specification variable statement for each specification. They may all be given on the same VARY statement. DUTY DRAW FEED The heater duty corresponding to idno on the DUTY statement is varied. The draw rate for stream sid given as an L1PART or L2PART on the PROD statement is varied. The feed stream sid mole rate is varied without changing composition or thermal state. extractor.
VARY DUTY= 1,3, DRAW= DR1

Example: Vary heater duties 1 and 3 and draw stream DR1 in a liquid-liquid

Print Options (optional)

PRINT ITER=NONE or PARTIAL or ESTIMATE or ALL PROPTABLES=BRIEF or PARTIAL or ALL, {DIAGRAM}, {COMPOSITIONS=M and/or WT}, {KVALUE}, {KEYL=i, j, KEYH=k, l},

The PRINT statement selects the reports to be printed for output. ITER Selects the level of intermediate output. For most LLEX COLUMNS, set ITER to NONE or PARTIAL, which generates the least amount of output. If the column is converging poorly, increase this level of output to get additional data for determining corrective action. Prints no intermediate results. Prints a brief iteration report containing the error sums. This is the default. Prints profiles at the conclusion of the initial estimate procedure and continues with the PART iteration report. Prints profiles at the conclusion of each iteration.

NONE PART ESTI ALL

Chapter 12.9

Liquid-Liquid Extraction 500

PROPTABLE BRIEF PART ALL DIAGRAM

Selects the level of column property reports. Prints the basic column profile report including vapor and liquid flow rates, temperatures, pressures, and duties. Includes all BRIEF output. Also reports molecular weight, actual densities, and volumetric flowrate. Includes all PART output. Also includes enthalpy flows and standard densities. Prints a line printer diagram of the column profiles, including tray-by-tray temperatures, pressures, and liquid and vapor mole rates. Feed rates, product rates and heater/cooler duties are also provided at the tray location. The width of the report is 132 columns. Selects a stage by stage composition report on a mole (M) and/or weight (WT) basis. Reports K-values for each component on each stage. Kvalues (distribution coefficients) for liquid-liquid systems are analogous to K-values in VLE systems and are defined by:

COMPOSITION KVALUE

K=
KEYL, KEYH

xi , L1 xi , L2

These two entries are used to define a range of light key components and heavy key components for additional tray printout. The beginning and ending component numbers for the light key and the heavy key are entered respectively. If the ending component numbers are not entered, they default to the beginning component numbers. Presence of this key word generates a report of the column in an xml file. The generated file can be read by the FRI program (a third-party product). The file also may be imported into the KGTower program. . A separate file is generated for each column that includes the FRIDATA print option. The file name is generated as simname_colID.xml, where simname is the name of the simulation, and colID is the identifier of the column that generates the xml file.

FRIDATA

Chapter 12.9

Liquid-Liquid Extraction 501

Plotting Results (optional)

PLOT {PROFILE},{L1COMP= i, j / k, l/...}, {L2COMP=m, n / o, p /...}, {LOG}, {SFACTOR}

The statement may be used to select plots of column data. For column in which KEYL and KEYH are specified on the PRINT statement, the separation factors will also be plotted for ease in checking feed tray location. PROFILE L1COMP L2COMP LOG SFACTOR Presence of this keyword results in a plot of the tray temperature, liquid, and vapor flow. The sum of the first liquid phase mole fractions for components i through j will be plotted versus tray. The sum of the second liquid phase mole fractions for components m through n will be plotted versus tray. The logarithms of the compositions requested by L1COMP and L2COMP will be plotted. Only the separation factors will be plotted. Note that KEYL and KEYH must also have been supplied on the PRINT statement.

Defining Column Parameters (optional - Section 10.5)

DEFINE <property> AS <reference 1>, <property 1>, {<operator>, value or <reference 2>, <property 2>}

The DEFINE format is fully documented in Section 10.5. The following LLEX properties may be defined:
Table 12.9-2 Available LLEX DEFINE Properties PTOP DPTRAY DPCOL Top stage pressure Pressure drop per stage Column pressure drop

Example: DEFINE the top pressure as the pressure in FLASH F1 plus 5

pressure units. DEFINE the stage pressure drop as CALCULATOR CAL1 result R(3).
DEFINE PTOP AS FLASH=F1, PRESSURE, PLUS, 5.0 DEFINE DPTRAY AS CALC=CAL1, R(3)

Chapter 12.9

Liquid-Liquid Extraction 502

Tolerances (optional)
TOLERANCE EQUILBRIUM=value, ENTHALPY= value, COMP= value

The tolerance definitions are given in Section 5, General Data. The EQUILIBRIUM tolerance is analogous to the BUBBLE point tolerance for VLE calculations.The defaults shown here occur when these values have not been globally redefined in the General Data Category. The LLEX tolerances can significantly affect final solution. Usually, the default tolerances result in sufficient accuracy without incurring unreasonable CPU overhead. In the following cases it may be necessary to tighten the tolerance: 1. The LLEX is in a calculation loop such as a recycle or controller. The external loop in unable to converge because of inconsistent derivatives coming from the LLEX unit. 2. The LLEX converges very slowly and the last converged iteration is only marginally superior to the previous iteration. With this type of asymptotic convergence pattern, a number of additional steps may result in a significant departure from the converged iteration. It is seldom advisable to loosen tolerances.

Example: Tighten the component balance to 0.0001.

TOLERANCE COMP=0.0001

Thermodynamic Set Selection

METHOD SET=setid, trayno/...

The thermodynamic method set may be defined explicitly for any stage or group of stages. setid tno The METHODS set defined in the THERMO DATA category. The last stage for which this set is valid.

The METHOD set chosen must support LLE calculations. See Section 2.1 of the PRO/II Component and Thermodyanmic Data Input Manual for information on how to set up a thermodynamic set for LLE calculations. If the METHOD statement is omitted, the default METHOD set is used. Changes in enthalpy methods from stage to stage will result in unreasonable temperature profile discontinuities. Example: Use thermodynamic methods set S1 for stages 1 through 5, and S2 for stages 6 through 11.
METHOD SET=S1,5/S2,11

Chapter 12.9

Liquid-Liquid Extraction 503

Examples
E12.9-1: Simple Extraction Unit The feed stream 1 is fed to the top (stage 1), and the solvent stream 2 is fed to the bottom (stage 4). The extract is stream 13 and is estimated at 147 moles/hr. The raffinate is stream 14. The column operates at 50 psia. The simple estimate generator is used to initialize the profiles.
COLUMN UID=EXT1,NAME=LLEX-1 FEED 1,1/2,4 PRODUCT OVHD=13,147,BTMS=14 PARAMETER TRAY=4,LLEX PSPEC PTOP(PSIA)=50 ESTI MODEL=SIMPLE

Figure 12.9-1 E12.9-2: Vary Solvent to Meet Extraction Specification A liquid-liquid extraction unit is used to extract component 4 from feed stream FD. The rate of the solvent feed (SOLV) is varied to achieve a 15 kg-mole/hr recovery of component 4 in the extract (stream EXTR). The column operates at 720 kPa with a 22 kPa pressure increase to the bottom of the tower. The temperature and liquid profile estimates are supplied by the user.
COLUMN UID=EXT4, NAME=LLEX-4 FEED FD,1/ SOLV,7 PROD OVHD=EXTR,147, BTMS=RAFF PARAMETER TRAY=7, LLEX PSPEC PTOP(KPA)=720, DPCOL(KPA)=22 SPEC STREAM=EXTR, COMP=4, & RATE(KGM/HR), VALUE=15. VARY FEED=SOLV TEMPERATURE 1,30/ 7,30 LIQUID(L1) 2,147/ 7,135 LIQUID(L2) 1,200/ 6,188 PRINT COMPOSITION=M

Figure 12.9-2

Chapter 12.9

Liquid-Liquid Extraction 504

12.10 RATEFRAC Algorithm

Keyword Summary Unit Identification (required Section 12.1)
COLUMN UID = uid, { NAME = text }

Feeds and Products (required Section 12.1)

FEED sid, segno / ..., NOTSEPARATE, SEPARATE, SUPERCEDE = ON or OFF

PRODUCT OVHD(M or LV or GV or WT, urate) = sid, value, BTMS(M or LV or GV or WT, urate) = sid, value, { LDRAW(M or LV or WT, urate) = sid, segno, value / ..., } { VDRAW(M or LV or GV or WT, urate) = sid, segno, value / ..., } { WATER(M or LV or GV or WT, urate) = sid, 1, value }

RATEFRAC Pseudo Products (optional Section 12.1 )

TFLOW { NET(V or L) = sid, segno /..., TOTAL(V or L) = sid, segno /..., PA(V or L) = sid, segno1, segno2 / ... }

Column Parameters (required)

PARAMETER SEGMENTS = value, RATEFRAC = 30, DAMP = 1.0 SECTION = idno, MTCORR = DEFAULT, or MTSUBROUTINE = subroutine-name, HTCORR = CHILTON, or HTSUBROUTINE = subroutine-name, { } entries are optional values given are defaults
Chapter 12.10

RATEFRAC Transfer Options (optional)

RFTRANSFER

( ) keyword qualifiers underlined keywords are default.

RATEFRAC Algorithm 505

IACORR=DEFAULT or ONDA or BRAVO or SCHEFFE, or IASUBROUTINE = subroutine-name

Column Hydraulics Calculations (required for non-equilibrium

segments)
TSIZE { SECTION(idno) = segno1, segno2,} { VALVE or SIEVE or CAP, DMIN(inch)=15, SPACING(TRAY, inch) = 24.0,

or TRATE

{ SECTION(idno) = segno1, segno2,} {V1 or V4 or VALVE or SIEVE or CAP, } DIAMETER(TRAY, uflen)=value, SPACING( TRAY or CAP, inch) = 24.0,

and

(for both TSIZE and TRATE, all the following are optional.)

{ DIAMETER(VALVE or SIEVEHOLE or CAP, uflen) = value, PASSES = 1, SFACTOR = 1.0, FFACTOR = 100.0, THICKNESS(DECK, GAUGE or uflen) = 14, THICKNESS(VALVE, GAUGE or uflen) = 16, NUMBER(VALVES or CAPS) = value, HOLEAREA(upct) = 12.0, MATERIAL(VALVE) = SS, DCC(uflen) = value, DCW(uflen) = value1,...,value8,} { BASESEGMENT = segno, TRAYSPERSEGMENT = 1 (or 2), LIQMIX = COMP, LINEAR, LOG, VAPMIX = COMP, LINEAR, LOG, DCRESTIME(utime) = value (Downcomer Residence Time) ACTAREA(uarea) = value (Active Area on a segment) WEIRHEIGHT(uflen) = value, WLEN(uleng) = value (Weir Length) DCAREA(uarea) = value, (Downcomer Area) ESTDIAM(uflen) = value, VAPVOLPCT(upct) = value, USID = text*72, CASE = text*72 }

RATEFRAC Random Packing

PACKING SECTION(idno) = segno1, segno2, TYPE = itype, SIZE(uflen) = value, HEIGHT(uleng) = value DIAMETER(uflen) = value, or { ESTDIA(uflen) = value and FLAPPROACH = 0.5, BASESEG = segno1 } { FACTOR(FT or M) = value,} SPAREA(FT or M) = value, { } entries are optional values given are defaults
Chapter 12.10

( ) keyword qualifiers underlined keywords are default.

RATEFRAC Algorithm 506

VOIDFRACTION(ufrac) = value, LIQMIXING = COMPLETE or LINEAR or LOG, VAPMIXING = COMPLETE or LINEAR or LOG, CSURFACETENSION(usurf) = value, { USID = text*72, CASE = text*72 }

RATEFRAC Structured Packing

PACKING SECTION(idno) = segno1, segno2, FLEX = type, or INTALOX = type, or KGWIREGAUZE = type, DIAMETER(uflen) = value, or { ESTDIA(uflen) = value and FLAPPROACH = value, BASESEG = segno1 } HEIGHT(uleng) = value SPAREA(FT or M) = value, VOIDFRACTION(ufrac) = value, LIQMIXING = COMPLETE or LINEAR or LOG, VAPMIXING = COMPLETE or LINEAR or LOG, CSURFACETENSION(usurf) = value, { USID = text*72, CASE = text*72 }

Condenser Type (optional - not allowed in side strippers Section 12.1)

CONDENSER TYPE = BUBB or TYPE = PART or MIXED or TFIX, TEMP(utemp) = value, or TYPE = PART or MIXED or DTBB, DT(utemp) = value, and { PRESSURE(upres) = value, TESTIMATE(utemp) = value }

Condenser, Reboiler, Side Heater/Coolers (optional)

For non-equilibrium segments only
DUTY( { L or V,} uduty) idno, segno, value, name/....

For all (equilibrium and non-equilibrium) segments

DUTY(uduty) idno, segno, value, name /... (Duty in millions of energy/time units.)

Chapter 12.10

RATEFRAC Algorithm 507

Column Heat Loss/Gain (optional)

For equilibrium segments, the duty applies to the total segment. For nonequilibrium segments, the duty applies only to the liquid phase.
QSPEC(uduty) = segno, value / ... or QCOLUMN QCOND(uduty) = value, QREBO(uduty) = value, QCOL(uduty) = value or QTRAY(uduty) = value,

(Duty in millions of energy/time units.)

Reboiler (optional)
REBOILER TYPE = KETTLE

Pump-arounds and Bypasses (optional Section 12.1)

Requires at least one of RATE, TOTAL, TEMP or DT.
PA FROM = tno1, TO = tno2, { PRESSURE(upres) = value, PHASE = L or V,} and RATE(M or WT or LV) = value or TOTAL or TEMP(utemp) = value or DT(utemp) = value

Pressure Profile (required)

PRESSURE(upres) or PSPEC PTOP(upres) = value, DPCOL(upres) = 0.0 or DPSEGMENT(upres) = value segno, value / ....

For a kettle reboiler attached to the column at segment N, the pressures at segment N and segment N-1 may be different.

Initial Estimate Generator (optional Section 12.1)

ESTIMATE MODEL = SIMPLE or CONVENTIONAL or REFINING or CHEM { CTEMP(utemp) = value, TTEMP(utemp) = value, BTEMP(utemp) = value, RTEMP(utemp) = value,} RRATIO( LD or L1 or L2 or LF) =3.0 or REFLUX(umrate) = value { ITER = value } { } entries are optional values given are defaults
Chapter 12.10

( ) keyword qualifiers underlined keywords are default.

RATEFRAC Algorithm 508

RFESTIMATE

{ IEGBYPASS = NO or IEGBYPASS = YES,} { DESIGN = NO or DESIGN = YES,} LIQFLOWTRAN = STANDARD or SQUARE or LOGARITHMIC VAPFLOWTRAN = STANDARD or SQUARE or LOGARITHMIC IEGITERATIONS = 30, IEGTOLERANCE = 0.01,

User-supplied Profile Estimates (optional Section 12.1)

{ LTEMPERATURE(utemp) segno, value /...,} { VTEMPERATURE(utemp) segno, value /...,} { ITEMPERATURE(utemp) segno, value /...,} { VAPOR(M or WT or LV or GV, urate) segno, value /...,} { LIQUID(M or LV or WT, urate) segno, value /...,} { CESTIMATE(L or V or IL or IV) segno, x1, x2,... /... ,} (always mole fractions) { MTRATE(umrate) segno, x1, x2,... /...}

Performance Specifications (Usually required Section 12.1)

Specifying a product stream property:
SPEC({CHANGE}) STREAM = sid, <property 1>, PHASE=T or L or V, WET or DRY, { <operator>, <reference>, <property 2>,} VALUE = value, { ATOL = value or RTOL = value }

Specifying an internal stream property:

SPEC({CHANGE}) <property 1>, PHASE = L or V, TRAY = segno, WET or DRY, { <operator>, <reference>, <property 2>,} VALUE = value, { ATOL = value or RTOL = value }

Specifying reflux or reflux ratio:

SPEC({CHANGE}) REFLUX(M or WT or LV or GV) orRRATIO(M or W or LV or GV), WET or DRY, { <operator>, <reference>, <property 2>,} VALUE = value, { ATOL = value or RTOL = value }

Specification Variables (one for each SPECIFICATION statement)

VARY DUTY = idno,..., DRAW = sid,..., FEED = sid,...

Defining Column Parameters (optional - Section 10.5)

{ } entries are optional values given are defaults

Chapter 12.10

( ) keyword qualifiers underlined keywords are default.

RATEFRAC Algorithm 509

DEFINE <property> AS <reference 1>, <property 1>, { <operator>, value or <reference 2>, <property 2> }

Stage Efficiencies (optional Section 12.1)

TEFF(MURPHREE or VAPORIZATION) segno, value /... CEFF(MURPHREE or EQUILIBRIUM or VAPORIZATION) segno, cno, value{, cno, value } / segno, cno, value{, cno, value ... } EFACTOR value

Only equilibrium segments allow efficiencies.

Performing Homotopy Analysis (optional)

HOMOTOPY SPECIFICATION = specno, INITIAL = value, ITERATIONS = 10, HVARYFLAG = {0, 1}

Print Options (optional - ignored in side towers Section 12.1)

PRINT ITER=NONE or PARTIAL or ESTIMATE or ALL PROPTABLES = BRIEF or PART or ALL, { RECOVERY,} { TEFF,} { TLOAD,} { DIAGRAM,} { PROFILE=NONE or ESTIMATE or ALL or FINAL} { COMPOSITIONS=M and/or WT,} { KVALUE,} {KEYL = i, j, KEYH = k, l,} { SUMMARY = WT or GV or LV } {, FRIDATA}

All the options on the PRINT statement are the same as for other column algorithms. Refer to Section 12.1
RFPRINT { RFIEG = value, RFCALC = value, SPLITFRAC = NO or YES, BULK = NO or YES, HETP = NO or YES, BUBB = NO or YES, DEW = NO or YES, INTERFACE = NO or YES, DPFLOOD = NO or YES, HTRATE = NO or YES, MTRATE = NO or YES, DCOEF = NO or YES, HTCOEF = NO or YES, MTCOEF = NO or YES

Plotting Results (optional)

PLOT { PROFILE,} {XCOMP = i, j / k, l /...,} {YCOMP = m, n / o, p /...,} { LOG,} { SFACTOR }

Performing Homotopy Analysis (optional)

Chapter 12.10

RATEFRAC Algorithm 510

HOMOTOPY SPEC = i, INITIAL = value, ITER = 10, HVARYFLAG = 0 or 1

Column Pseudo Products (optional)

TFLOW {NET(V or L) = sid, segno /..., TOTAL(V or L) = sid, segno /..., PA(V or L) = sid, segno1, segno2/...

The TFLOW statement allows the creation of pseudo streams equivalent to the internal column flows. These streams may be input to other PRO/II unit operations as desired; however, care must be used not to destroy the problem overall mass balance. RATEFRAC software allows an unlimited number of TFLOW streams.

NET

The net vapor or liquid flow from one tray to the next. For example, NET(L) specifies the pseudo stream to be the liquid leaving tray segno, not including product or pump-around draws. The total vapor or liquid flow leaving a tray, including product and pump-around draws. The liquid or vapor draw to a pump-around. tno1 is the draw tray number, and tno2 is the return tray.

TOTAL PA

Tolerances (optional Section 12.1)

TOLERANCE EQUILBRIUM = 0.001, ENTHALPY = 0.001, KVALUE = 0.001

Thermodynamic Set Selection (optional)

METHOD SET = setid, segno /... SEGMENT = segno1, segno2 / segno1, segno2 / , {SET=setid} RFVLLETEST

General Information Summary

The RATEFRAC algorithm is a non-equilibrium rate-based distillation model developed using technology licensed from Koch-Glitsch, LP. RATEFRAC routines is based upon fundamental mass and heat transfer relationships, and
{ } entries are optional values given are defaults
Chapter 12.10

( ) keyword qualifiers underlined keywords are default.

RATEFRAC Algorithm 511

assumes thermodynamic equilibrium only at the vapor-liquid interface. It is useful for a wide variety of applications, generally whenever non-idealities result in a departure from equilibrium. Features unique to the RATEFRAC algorithm are described in detail throughout this section. Features shared with other algorithms are discussed in Section 12.1, Column Input. The following discussion reviews the equilibrium stage model, introduces the rate-based stage model, and then compares and contrasts the two models.

Equilibrium Stage Model

Traditional distillation simulators that use the (theoretical) equilibrium stage model assume the liquid and vapor phases leaving each stage are in equilibrium. This approach has several shortcomings. Because distillation column trays do not operate at equilibrium, this assumption over-predicts the amount of separation that actually occurs. To account for this over-prediction, practicing engineers routinely apply an efficiency to limit the separations on the theoretical stages to better match actual stage separations. There are many choices for efficiencies: overall, vaporization, Murphree, and Hausen being representative. An overall efficiency is equivalent to setting all of the component efficiencies to be the same value. While it is well known that individual component efficiencies are not the same, this approximation is often used, and often gives acceptable results. This is true for many hydrocarbon systems, where the components are similar in structure and non-idealities are minimal. A slightly more rigorous approach is to assign Individual (different) component efficiencies to each component. Hausen efficiencies have the soundest theoretical basis, but are very difficult to compute and seldom used in practice. Vaporization and Murphree efficiencies are commonly used, but they usually apply the same value to each component. This practice is popular because of difficulties in determining accurate values for the individual component efficiencies. When pilot plant data is available, it can serve as a basis for computing tray efficiency values, but pilot plants are expensive. In addition, how these efficiencies scale is more art than science. When chemical reactions are present, tray efficiencies are even more difficult to predict. In real separation systems, the bulk vapor and liquid may be at significantly different temperatures. The equilibrium model cannot handle this condition, since it assumes the vapor and liquid are at the same (equilibrium) temperature.

RATEFRAC Non-Equilibrium Stage Model

The model developed by Krishnamurthy and Taylor for a non-equilibrium ratebased stage seeks to address some of the shortcomings of the equilibrium stage model. RATEFRAC software uses fundamental heat and mass

Chapter 12.10

RATEFRAC Algorithm 512

transfer correlations to model the actual mass transfer on each stage. This completely avoids the need for overall or component efficiencies. The non-equilibrium stage model includes bulk liquid and vapor phases, as well as a distinct interface where vapor-liquid equilibrium exists. Mass transfer between the bulk liquid and bulk vapor phases occurs only through the interface. Refer to Figure 12.10-1.

Figure 12.10-1: Schematic Non-Equilibrium Stage

The model includes both convection and diffusion contributions. The driving forces for mass transfer are the differences in chemical potentials between the interface and each of the bulk phases. Among other advantages, this allows the bulk vapor and bulk liquid to be at different (non-equilibrium) temperatures. Note that the bulk liquid and bulk vapor phases in most cases have compositions and temperatures that are different from the interfacial compositions and temperature. (Pressure in all fluids and phases of the stage are uniform.)

Rate-based Sections
A section of a column contains one or more segments. Three input statements are available to divide a tower into sections for rate-based calculations. TSIZE Tray sizing (design) section

Chapter 12.10

RATEFRAC Algorithm 513

 TRATE PACKING

Tray rating section Packed column section

Rate-based RATEFRAC routines calculations take place only on segments included in one of these types of section. Any distillation stage not included in one of these sections is an equilibrium stage, and does not participate in rate based calculations. RATEFRAC always treats condensers and reboilers as equilibrium stages. They cannot be included in one of these sections, and never are modeled using rate-based methods. The column may be divided into as many sections as desired, so long as each section includes at least one segment. A segment may be a member of no more than one section. All segments in a section are contiguous; which means segments in one section cannot interleave between segments in another section. Different sections in the same column may be different types. TSIZE, TRATE, and PACKING sections may be present in any combination. All segments in a single section have the same configuration. For example, if a TSIZE section contains a bubble cap tray, all segments in that section also must be bubble-cap trays with the same tray diameter and the same bubblecap diameter. As another example, assume a random-packing section filled with (TYPE=1) IMTP metal packing of size #40. All segments in the section would contain this packing. A new section would be required to change the packing size, packing type, or the arrangement (from random to structured).

Segments Modeling Towers with Trays

In the rate-based RATEFRAC model of a column with trays, a segment represents an actual tray rather than a theoretical tray. Typically, the bulk vapor and liquid are not in equilibrium. There is no need of efficiencies to scale the separation to approximate actual performance. All trays (segments) to be modeled using the rate-based model must be part of either a sizing or a rating section. The TSIZE and TRATE input statements subdivide the tower into sections. They also assign segments to each section. Each section contains one or more segments. All segments in a section have the same configuration characteristics. For example, if one segment is a bubble-cap tray, all other segments in that section also are bubble-cap trays. Any tray not included in a sizing or rating section is calculated as an equilibrium stage. It cannot participate in the rate-based calculations.

Segments Modeling Packed Towers

RATEFRAC software provides a real improvement in the modeling of packed towers by avoiding entirely the requirement to estimate HETP. RATEFRAC models the actual mass transfer in each packed section. To model a packed tower, RATEFRAC software

Chapter 12.10

RATEFRAC Algorithm 514

requires the simulation to include at least one packed section. Typically, each packed section is divided into segments. A segment is a specified height of packing that represents one stage of the column. For example, assume a tower has 30 ft of packing divided into 30 packed segments. The following snippet of input code illustrates this.
COLUMN UID = RF1Packed PARAMETER SEGMENTS = 32, RATEFRAC = 30 PACKING SECTION = 2, 31, HEIGHT(FT) = 30.0

In this example, the PARAMETER SEGMENTS = 32 statement assigns 32 stages to the column. The PACKING SECTION = 2, 31, statement assigns 30 stages (numbered 2 through 31) to the packed section. The HEIGHT = 30 clause declares the height of the packed section to be 30 feet. Thus, each segment models the mass transfer that occurs in 1 ft of packing. To participate in rate-based calculations, a packed segment must be included in a packed section of the tower. The PACKING input statement assigns packed segments to a packed section. Packed segments not included in a packed section are considered equilibrium stages, and do not participate in rate-based calculations. A good rule of thumb for choosing the number of segments in a packed tower model is to use the HETP value. If the HETP value is unknown, first assume a reasonable value, solve the tower, and check the HETP value in the output report. This makes it simple to revise the number of segments and rerun the simulation to compute a corrected HETP.

RATEFRAC Thermodynamic and Physical Property Requirements

Mass transfer rate-based modeling requires more data than an equilibrium stage model. This is due to the heat and mass transfer relationships that RATEFRAC uses to model a stage. The rate-based model requires correlations for binary mass transfer coefficients and pure component binary component diffusion coefficients. Additionally, interfacial area calculations require correlations that are specific to manufacturers trays and pickings. RATEFRAC requires the following thermodynamic properties. These are the same as required by an equilibrium model: Vapor and Liquid Fugacities Vapor and Liquid Enthalpies Vapor and Liquid Densities Various other properties for design specifications Additionally, the methods that compute heat and mass transfer coefficients require the following properties:

Chapter 12.10

RATEFRAC Algorithm 515

Diffusivities Surface Tension Viscosities Thermal Conductivities

RATEFRAC software estimates vapor diffusivities using the correlation by Fuller et. Al. Refer to Industrial Engineering Chemistry, Vol. 58, #5, 1966 and also Diffusion of Halogenated Hydrocarbons in Helium, Journal of Physical Chemistry, V73, #11, Nov 1969. The model estimates binary liquid phase diffusivities using the Wilke-Chang model. It calculates multi-component liquid phase diffusivities using equation 4.2.18 page 91 of Multi-component Mass Transfer by Krishna and Taylor.

Modeling Interfacial Area, Mass and Heat Transfer of a Segment

Additional correlations are needed to calculate the following quantities: Interfacial Area Mass Transfer Coefficients Heat Transfer Coefficients Note that correlations for these quantities use data specific to the physical internals of the distillation tower. In other words, each type of tray, and each type of structured or random packing, uses a different correlation. RATEFRAC models each distillation segment as having a bulk vapor phase and a bulk liquid phase that are not in equilibrium with each other. It uses an interface to model all mass and heat transfer between the bulk phases. The interface has its own vapor and liquid phases that are in equilibrium. The interfacial area represents the contacting surface area between the vapor and liquid. The interfacial area and the binary mass transfer coefficients are used to compute the bulk mass transfer of each component. Built-in correlations allow the RATEFRAC algorithm to compute interfacial area, mass transfer rates, and heat transfer rates for each type of tower internal RATEFRAC supports. Mass-transfer correlations are specific to the type of internal structure under consideration. Koch-Glitsch, LP have supplied data for random and structured packing used in the calculation of interfacial area and mass transfer. The Chilton-Colburn analogy is used to compute heat transfer rates. In addition to the built-in correlations, RATEFRAC software allows users to implement and use their own correlations. New user-added subroutine capabilities support user-defined correlations for interfacial area, mass transfer,

Chapter 12.10

RATEFRAC Algorithm 516

and heat transfer. See the User Added Subroutines Manual for examples and instructions to utilize user added subroutines. RATEFRAC software does not support In-line procedures at this time.

Comparing Variables and Equations in RATEFRAC to Equilibrium Models

Table 12.10-1 shows the variables required by the rate-based stage model compared to a typical equilibrium stage model.
Table 12.10-1 Variables Used in RATEFRAC and Equilibrium Stage Models Number Required Variables Used RATEFRAC Equilibrium Bulk Liquid component mole flow rates Bulk Vapor component mole flow rates Interfacial liquid component mole fractions Interfacial vapor component mole fractions Component mole fluxes Temperature of stage (of interface in RATEFRAC ) Temperature of bulk liquid Temperature of bulk vapor Total number of variables NOC NOC NOC NOC NOC 1 1 1 5 * NOC + 3 NOC NOC n/a n/a n/a 1 n/a n/a 2 * NOC + 1

Similarly, Table 12.10-2 compares the sets of equations solved in the two models. To enhance the comparison, the tables do not include design specifications.

Chapter 12.10

RATEFRAC Algorithm 517

Table 12.10-2 Equations Used in RATEFRAC and Equilibrium Stage Models Equations Used Overall Component mass balance Bulk Liquid component mass balance Bulk Vapor component mass balance Vapor-Liquid Interface Equilibrium Bulk Liquid Mole Flux Bulk Vapor Mole Flux Energy balance Sum(x) Interfacial liquid fractions Sum(y) Interfacial vapor fractions Liquid phase energy flux Vapor phase energy flux Total number of equations Number Required RATEFRAC n/a NOC NOC NOC NOC - 1 NOC - 1 1 1 1 1 1 5 * NOC + 3

Equilibrium NOC - 1 n/a n/a NOC - 1 n/a n/a 1 1 1 n/a n/a 2 * NOC + 1

Initial Estimate Generator

RATEFRAC software generates initial estimates in two stages. First, RATEFRAC software uses the same PRO/II software initial estimate generators that all the other column algorithms use. Those generators use simple models to approximate the distribution of mass throughout the tower. Using the mass distribution estimates, they then generate initial mole fractions, flows, and temperature profiles. By default, RATEFRAC software first solves a distillation tower using equilibrium trays and rating design specifications. For example, assume a two-product tower has two purity specifications, and solves using the non equilibrium model. RATEFRAC software first solves the column assuming each stage (or segment) is an equilibrium stage, replacing the two purity specifications with reflux ratio and distillate rate specifications. Also assume the user provided rough initial estimates for these specifications. During a simulation execution, the equilibrium model solves to within a (relatively loose) tolerance. Then, using those results, the actual non-equilibrium calculations begin. The rate-based calculations restore the original user-specified design specifications (i.e., the two purity specs in this example). Note that if a packed column is being solved using segment heights that are much smaller than the HETP, the solution of the equilibrium stage column may

Chapter 12.10

RATEFRAC Algorithm 518

not provide a good starting point for the non-equilibrium stage model. In this case, it may be necessary to bypass the equilibrium solution to achieve convergence of the non-equilibrium model. As another example, consider a 30-foot high packed tower section with an HETP of one foot. The packed bed is 30 ft high, so using 30 segments would be appropriate (to match the HETP). Suppose an investigator wants to track some composition profiles that are changing, but has no idea what the HETP should be, and specifies the number of actual segments as 300. Now the height of each segment is only 0.1 ft. When the equilibrium stage model solves with 300 equilibrium stages, it converges to a solution that predicts much more separation than the 30 ft of packing for the non-equilibrium model. In this scenario, it may be necessary to bypass the solution of the equilibriums stage model used to initialize RATEFRAC . Because the initial estimate was omitted, it may be necessary to provide temperature and flow profile estimates.

Thermosiphon Reboilers
The RATEFRAC algorithm does not support the modeling of thermosiphon reboilers Only a simple kettle model is available at this time.

Limitations
Except for the decantation of pure water using the FREEWATER option on the RFPARAMETER statement, the algorithm does not support two liquid phases. In such cases, RATEFRAC software ignores the KVALUE(LLE) designation in the thermodynamic METHODS set. To solve three-phase distillation problems, use the CHEMDIST or SURE algorithms. In addition, water draws on any tray other than tray 1 are invalid. To solve problems with free-water below the condenser, use the SURE algorithm.

Input Description
Section 12.1, Column Input, describes most of the keyword input used by most of the column algorithms. RATEFRAC software enhances many of the existing column input statements, and introduces several new ones for its exclusive use. The remainder of this section describes all the new input features used by RATEFRAC . RATEFRAC requires a significant amount of input data that is different from the existing equilibrium-based algorithms in PRO/II software. Several modifications to the input checking suppress the generation of errors when the input data includes features not utilized by RATEFRAC . Conversely, the presence of many RATEFRAC -specific input statements also does not generate input errors when used with other algorithms. This approach was adopted to facilitate changing the solution algorithm without requiring extensive

Chapter 12.10

RATEFRAC Algorithm 519

modification of the input data file. For example, to convert a RATEFRAC input file to the Enhanced IO algorithm, change the PARAMETER RATEFRAC statement to PARAMETER ENHANCEDIO. In many cases, this is the only change required.

Feeds and Products (required Section 12.1)

FEED sid, segno / ..., NOTSEPARATE, SEPARATE, SUPERCEDE = ON or OFF

PRODUCT OVHD(M or LV or GV or WT, urate) = sid, value, BTMS(M or LV or GV or WT, urate) = sid, value, { LDRAW(M or LV or WT, urate) = sid, segno, value / ..., } { VDRAW(M or LV or GV or WT, urate) = sid, segno, value / ..., } { WATER(M or LV or GV or WT, urate) = sid, 1, value }

The feed and product statements shown here are the only ones supported by RATEFRAC . Their usage requirements are the same as for other column algorithms. Refer to section 12.1 for a thorough discussion of the available entries .

Column Pseudo Products (optional Section 12.1)

TFLOW { NET(V or L) = sid, segno /..., TOTAL(V or L) = sid, segno /..., PA(V or L) = sid, segno1, segno2 / ... }

The entries shown here are the only pseudo-product options supported by RATEFRAC . Section 12.1 discusses them in detail. Note: RATEFRAC software does not support thermosiphon reboiler pseudo-products.

Column Parameters (required)

PARAMETER SEGMENTS = value, RATEFRAC = 30, DAMP = 1.0

The PARAMETER statement sets the calculation algorithm to RATEFRAC and declares the number of distillation segments (stages) in the column. It also supports an optional damping factor that may aid convergence in some cases. SEGMENTS This entry is required and specifies the number of distillation segments in the column, including the condenser and reboiler (if present). One or more segments are required. Segments typically correspond to actual trays in RATEFRAC (not theoretical trays).

RATEFRAC

Required to select the RATEFRAC algorithm. Supply an integer argument to specify the maximum number of trials. The default is 30 iterations.

Chapter 12.10

RATEFRAC Algorithm 520

DAMP

Supplying a damping factor of less than 1.0 tends to improve the likelihood of convergence, but usually increases the CPU time. (i.e., smaller steps tend to improve stability). Heavyends refinery fractionators and non-ideal chemical columns are good candidates for damping.

Example: A column with 25 trays is to use the RATEFRAC algorithm with a maximum of 12 iterations. It also uses a damping factor of 0.7
PARAMETER RATEFRAC = 12, SEGMENTS = 25, DAMP = 0.7

Column Hydraulics Calculations (required Section 12.7)

The TSIZE, TRATE, and PACKING statements activate rate-based calculations in a RATEFRAC column. Only segments included on one of these statements perform rate-based calculations. All other segments are equilibrium stages, and solve using equilibrium methods. Section 12.7 provides an extensive description of the input requirements and options that are specific to RATEFRAC . Each TSIZE, TRATE, and PACKING statement identifies a single section of the tower. A section may contain as few as one segment. A single tower may contain any number of sections, so long as each section contains at least one segment. A segment cannot appear in more than one section. Every segment within a single section has attributes identical to those of all other segments in that section. Among others, these attributes include section diameter, tray type, packing type, packing size, and packing arrangement (structured or random). If any attribute needs to be different, a separate section is required. Refer to section 12.7, Column Hydraulics, for a more complete description. Condensers and reboilers always are equilibrium stages. They cannot be present on any TRATE, TSIZE, or PACKING statement, and never solve using rate-based calculations.

Pressure Profile (required Section 12.1)

PRESSURE(upres) segno, value / .... or PSPEC PTOP(upres) = value, DPCOL(upres) = 0.0 or DPSEGMENT(upres) = value

The RATEFRAC model requires input data that defines the pressure profile throughout the column. Rate-based calculations do not modify segment pressures. See section 12.1, Column Input, for a comprehensive discussion of these statements.

Chapter 12.10

RATEFRAC Algorithm 521

RATEFRAC Transfer Options (optional)

RFTRANSFER SECTION = idno, MTCORR = DEFAULT, or ROCHA or ONDA or SCHEFFE or CHAN or AICHE MTSUBROUTINE = subroutine-name, HTCORR = DEFAULT, or CHILTON HTSUBROUTINE = subroutine-name, IACORR=DEFAULT or ROCHA or BRAVO or ONDA or SCHEFFE or CHAN or AICHE IASUBROUTINE = subroutine-name

or or

or

The RFTRANSFER statement provides options for choosing the method used to calculate the interfacial area, mass transfer, and heat transfer in one section of the column. Defaults exist for all calculation methods. The DEFAULT option selects an appropriate method based upon the internal configuration of the section of the tower.

SECTION

Identifies the section of the column to which the RFTRANSFER statement applies. The idno argument is the identification number of a section declared on a TSIZE, TRATE, or PACKING statement. Refer to Section 12.7, Column Hydraulics. All segments in the section use the methods specified on this statement. Selects a built-in correlation to compute mass-transfer rates for every segment in the section. Each mass-transfer correlation typically applies to a specific type of internal stage configuration, as shown in Table 12.10-3. Choosing an inappropriate correlation generates an error during input processing The DEFAULT option automatically selects an appropriate correlation based upon the internal configuration of the section. Identifies a user-added subroutine instead of a built-in correlation to perform the mass-transfer calculations. Refer to the PRO/II User-Added Subroutine Manual for instructions and information.

MTCORR

or MTSUB

Table 12.10-3 Applicability of Built-In Mass-Transfer Correlations MTCORR Internal Correlation Reference

Chapter 12.10

RATEFRAC Algorithm 522

Configuration Distillation Columns Containing Structured Packing: A Comprehensive Model for Their Performance. 1. Hydraulic Models Rocha, Bravo and Fair, Ind. Eng. Chem. Res. 1993, 32, 641651 and 2. Mass Transfer Models, Ind. Eng. Chem. Res. 1996, 35, 1660-1667 Mass Transfer Coefficients Between Gas and Liquid Phases in Packed Columns, Onda, Takeuchi, Okumoto, J. Chem. Eng. Japan, 1, 1, 1968, p56. Scheffe, RD, Mass Transfer Characteristics of Valve Trays, MS Thesis, MS Thesis, Clarkson University, 1984 Prediction of Point Efficiencies on Sieve Trays 1. Binary Systems, Chan, H and J. R. Fair, Ind. Eng Chem Proc. Des. Dev. 23, p814, 1984 AICHE Report 1958, Grester, J.A., A. B. Hill, N. N. Hochgraf and D. G. Robinson Tray Efficiencies in Distillation Columns Selects one of the above as appropriate

ROCH

Structured Packing

ONDA

Random Packing

SCHEFFE

Valve Trays

CHAN

Sieve Trays

AICHE DEFAULT

Bubble-cap Trays Automatic

IACORR

or IASUB

Selects a built-in correlation to compute interfacial area for each segment in the section. Each correlation typically applies to a specific type of internal stage configuration, as shown in Table 12.10-4. Choosing an inappropriate correlation generates an error during input processing. The DEFAULT option automatically selects an appropriate correlation based upon the internal configuration of the section. Identifies a user-added subroutine instead of a built-in correlation to perform the interfacial area calculations. Refer to the PRO/II User-Added Subroutine Manual for instructions and information.

Table 12.10-4

Chapter 12.10

RATEFRAC Algorithm 523

Applicability of Built-In Interfacial Area Correlations IACORR = Internal Configuration Correlation Description Distillation Columns Containing Structured Packing: A Comprehensive Model for Their Performance. 1. Hydraulic Models Rocha, Bravo and Fair, Ind. Eng. Chem. Res. 1993, 32, 641-651 and 2. Mass Transfer Models, Ind. Eng. Chem. Res. 1996, 35, 1660-1667 Mass Transfer Coefficients Between Gas and Liquid Phases in Packed Columns, Onda, takeuchi, Okumoto, J. Chem. Eng. Japan, 1, 1, 1968, p56. Generalized Correlation for Mass Transfer in Packed Distillation Columns, Ind. Eng. Chem. Proc. Des. Dev, 21, p162, 1982 Scheffe, RD, Mass Transfer Characteristics of Valve Trays, MS Thesis, MS Thesis, Clarkson University, 1984 Prediction of Point Efficiencies on Sieve Trays 1. Binary Systems, Chan, H and J. R. Fair, Ind. Eng Chem Proc. Des. Dev. 23, p814, 1984 AICHE Report 1958, Grester, J.A., A. B. Hill, N. N. Hochgraf and D. G. Robinson Tray Efficiencies in Distillation Columns Selects one of the above as appropriate

ROCH

Structured Packing

ONDA

Random Packing

BRAVO

Random Packing
1

SCHEFFE

Valve Trays

CHAN

Sieve Trays

AICHE

Bubble-cap Trays Automatic

DEFAULT or IASUB

Identifies a user-added subroutine instead of a built-in correlation to perform the interfacial area calculations. Refer to the PRO/II User-Added Subroutine Manual for instructions and information.

Selected by the DEFAULT option for this type of internal configuration

HTCORR

Selects a built-in correlation to compute heat transfer between the

Chapter 12.10

RATEFRAC Algorithm 524

or HTSUB

bulk liquid and bulk vapor for each segment in the section. Typically, these correlations apply to any type of internal stage configuration. Table 12.10-5 shows the applicability of each built in correlation. The DEFAULT option automatically selects the CHILTON correlation. Identifies a user-added subroutine instead of a built-in correlation to perform the heat transfer calculations. Refer to the PRO/II User-Added Subroutine Manual for instructions and information.

Table 12.10-5 Available Built-In Heat Transfer Correlations HTCORR = CHILTON

1

Internal Configuration All internal types Automatic

Correlation Description Chilton-Colburn Selects the Chilton-Colburn correlation

DEFAULT
1

Selected by the DEFAULT option for this type of internal configuration

Condenser Type (optional - not allowed in side strippers Section 12.1)

CONDENSER TYPE = BUBB or TYPE = PART or MIXED or TFIX, TEMP(utemp) = value, or TYPE = PART or MIXED or DTBB, DT(utemp) = value, and { PRESSURE(upres) = value, TESTIMATE(utemp) = value }

All the usual condenser types offered by other PRO/II column models are available in RATEFRAC . Refer to Section 12.1, Column Input, for a complete description.

Condenser, Reboiler, Side Heater/Coolers (optional Section 12.1)

For non-equilibrium segments only DUTY( { L or V,} uduty) idno, segno, value, name/.... For all (equilibrium and non-equilibrium) segments DUTY(uduty) idno, segno, value, name /... The DUTY statement specifies the energy transfer rate for each condenser, reboiler, heater, or cooler that has an invariant rate of heat transfer. If the duty

Chapter 12.10

RATEFRAC Algorithm 525

is to be varied to meet a performance specification, then that heater/cooler should appear on a VARY statement and not here (on the duty statement). Enter the values of duty in millions of energy/time units. Refer to Section 12.1, Column Input, for more information.

Reboiler (optional)
REBOILER TYPE=KETTLE

The kettle is the only type of reboiler that the RATEFRAC model supports. There are no calculation options. A column allows only one reboiler. In a merged column, only the main tower allows a reboiler. The reboiler requires a heater on the bottom stage of the column. Use a DUTY statement to declare this association. If the REBOILER statement is present, no pump-around to and from the reboiler (bottom stage) is allowed.
TYPE=KETTLE Defines the reboiler as a kettle; the only type supported by RATEFRAC .

Column Heat Loss/Gain (optional Section 12.1)

QSPEC(uduty) = segno, value / ... or QCOLUMN QCOND(uduty) = value, QREBO(uduty) = value, QCOL(uduty) = value or QTRAY(uduty) = value,

For equilibrium segments, the duty applies to the total segment. For nonequilibrium segments, the duty applies only to the liquid phase. A positive value indicates heat gain (into a stage) while a negative value indicates heat loss (out from the segment). Values have the dimensional units of duty entered as millions of energy/time units. Refer to Section 12.1, Column Input, for a complete description.

Pump-arounds and Bypasses (optional Section 12.1)

PA FROM = tno1, TO = tno2, { PRESSURE(upres) = value, PHASE = L or V,} and RATE(M or WT or LV) = value or TOTAL or TEMP(utemp) = value or DT(utemp) = value

The PA statement defines pump-arounds (up the column) and bypasses (down the column). RATEFRAC supports TOTAL pump-arounds, but does not support the LFRAC option. Exactly one of RATE, TOTAL, TEMP or DT is

Chapter 12.10

RATEFRAC Algorithm 526

required on each PA statement. See Section 12.1, Column Input, for a complete description.

Initial Estimate Generator (optional Section 12.1)

ESTIMATE MODEL = SIMPLE or CONVENTIONAL or REFINING or CHEM { CTEMP(utemp) = value, TTEMP(utemp) = value, BTEMP(utemp) = value, RTEMP(utemp) = value,} RRATIO( LD or L1 or L2 or LF) =3.0 or REFLUX(umrate) = value { ITER = value }

The initial estimate generator options are the same for RATEFRAC as for other PRO/II column models. See Section 12.1, Column Input, for a full description of these entries. CONVENTIONAL is the default IEG model for columns having both a condenser and a reboiler. Otherwise, SIMPLE is the default.
RFESTIMATE { IEGBYPASS = NO or IEGBYPASS = YES,} { DESIGN = NO or DESIGN = YES,} IEGITERATIONS = 30, IEGTOLERANCE = 0.01, LIQFLOWTRAN = STANDARD or SQUARE or LOGARITHMIC VAPFLOWTRAN = STANDARD or SQUARE or LOGARITHMIC

The initial estimate generator for RATEFRAC provides additional options not available for other PRO/II column models. Normally, the RATEFRAC initial estimate generator solves the column using the Enhanced IO algorithm, an equilibrium model. The options on the RFESTIMATE statement control the IEG calculations.

IEGBYPASS

Allows suppression of all IEG calculations. The default is NO, do not bypass the IEG calculations. Use the YES option to suppress the IEG calculations when restarting a previously solved flowsheet. Entering IEGBYPASS with no argument is the same as IEGBYPASS = YES. This controls whether or not the column design specifications are included in the IEG calculations. The default is DESIGN = NO, which omits design specifications from the IEG. Entering DESIGN = YES, or simply DESIGN with no argument, activates the column design specifications in the IEG calculations.

DESIGN

Chapter 12.10

RATEFRAC Algorithm 527

IEGITER

Specifies the maximum number of iterations allowed for IEG calculations. The default is 30.

IEGTOL

Specifies the convergence tolerance for IEG calculations. Once IEG calculations have converged within this tolerance, the IEG calculations terminate. This tolerance generally is loose, since the purpose of the IEG is to generate reasonable data estimates before starting rate-based calculations. The default tolerance is 0.01. Provides several options for extrapolating the liquid flow transfer. Selects a linear (first order) correlation. This is the default. Performs the calculations using a quadratic (second order) method. Performs the calculations using a logarithmic method. Provides several options for extrapolating the vapor flow transfer. A linear (first order) correlation. This is the default method. Performs the calculations using a quadratic (second order) method.

LIQFLOWTRAN STANDARD SQUARE LOGARITHMIC VAPFLOWTRAN STANDARD SQUARE

LOGARITHMIC Performs the calculations using a logarithmic method.

Chapter 12.10

RATEFRAC Algorithm 528

User-supplied Profile Estimates (optional Section 12.1)

{ LTEMPERATURE(utemp) segno, value /...,} { VTEMPERATURE(utemp) segno, value /...,} { ITEMPERATURE(utemp) segno, value /...,} { VAPOR(M or WT or LV or GV, urate) segno, value /...,} { LIQUID(M or LV or WT, urate) segno, value /...,} { CESTIMATE(L or V or IL or IV) segno, x1, x2,... /... ,} (always mole fractions) { MTRATE(umrate) segno, x1, x2,... /...}

The purpose of user-supplied profile data is to provide a reasonable starting point for IEG calculations. The RATEFRAC IEG is quite robust, and usersupplied profile estimates rarely are required. However, there are a few situations where they may be useful. Refer to Section 12.1, Column Input, for a discussion of these circumstances. The non-equilibrium RATEFRAC model provides some profiles that are no available in other PRO/II equilibrium column models. This is necessary because the rate-based calculations The RATEFRAC algorithm does not support L1 or L2 phase composition estimates. LTEMP VTEMP ITEMP VAPOR LIQUID CESTI (V) or (L) or (IV) or (IL) Supplies an estimate of the bulk liquid phase temperature on each segment. Supplies an estimate of the bulk vapor phase temperature on each segment. Supplies an estimate of the interfacial temperature on each segment. Estimates the bulk vapor rate of each segment. Estimates the bulk liquid rate of each segment. Allows estimating the composition of each component in each phase of each segment. In all cases, supply the values as mole fractions. Every CESTIMATE statement requires one of the four qualifiers to select a fluid phase. Always supply values for the first and last segments in the column that participate in (non-equilibrium) rate-based calculations. Data for segments between these two extremes is generated by linear interpolation. Refer to the discussion in Section 12.1, Column Input,. (V) (L) (IV) Selects the bulk liquid phase of each segment. Selects the bulk liquid phase of each segment. Selects the interfacial vapor phase of each segment.

Chapter 12.10

RATEFRAC Algorithm 529

(IL) MTRATE

Selects the interfacial liquid phase for each segment. Provides an estimate of the overall mass-transfer between the bulk vapor and the bulk liquid of each segment. Positive values indicate net transfer from the bulk liquid to the bulk vapor. Negative values indicate net transfer from the bulk vapor to the bulk liquid.

Performance Specifications and Variables

SPEC({CHANGE}) <property 1> {, <operator>, <property 2>,} VARY DUTY = idno,..., DRAW = sid,..., FEED = sid,...

RATEFRAC software supports the same generalized specifications as the other PRO/II column models. Refer to Section 12.1, Column Input, for an extensive of this feature. Main columns merged with side strippers and side rectifiers solve as a single unit operation. The number of SPEC statements may differ from the number of variables on the VARY statement for each individual tower, but the total number of SPEC statements must equal the total number of variables for the entire merged column.

Defining Column Parameters (optional - Section 10.5)

DEFINE <property> AS <reference 1>, <property 1>, { <operator>, value or <reference 2>, <property 2> }

The DEFINE statement allows setting values for selected column parameters dynamically during convergence calculations. Refer to Table 12.1-4 of Section 12.1-Column Input for a list of available column parameters.

TBP Cut point Specification (not supported)

RATEFRAC does not support cut point specifications.

Chapter 12.10

RATEFRAC Algorithm 530

Homotopy Analysis (optional)

HOMOTOPY SPECIFICATION = specno, INITIAL = value, ITERATIONS = 10, HVARYFLAG = 0 or 1

SPECIFICATION

This entry identifies one of the column specifications as the target of the homotopy continuation calculations. The specno argument must be a positive integer specification number. The specification number is inferred from the order of appearance of specifications listed for the column of interest, starting at 1. For merged columns, each column section requires its own homotopy statement that refers to an internal SPEC in that section. There can be at most one homotopy statement for any internal SPEC. This entry requires a real number for the initial value of the SPEC variable to be converged through homotopy. This entry requires a non-negative integer. This is the number of homotopy iterations used to compute the final value for the SPEC. The presence of this flag (HVARYFLAG or HVARYFLAG=1) indicates that if the SPEC value stated on the corresponding SPEC statement is altered by another unit operation (typically a controller), then the homotopy iterations are carried out to satisfy the altered SPEC as well. In this case, the INITIAL value defaults to the last (converged) value. The number of ITERATIONS is the same as specified earlier. The default value for this flag is zero, which turns off the HVARYFLAG option.

INITIAL ITERATIONS

HVARYFLAG

Print Options (optional - ignored in side towers Section 12.1)

PRINT ITER=NONE or PARTIAL or ESTIMATE or ALL PROPTABLES = BRIEF or PART or ALL, { RECOVERY,} { TEFF,} { TLOAD,} { DIAGRAM,} { PROFILE=NONE or ESTIMATE or ALL or FINAL} { COMPOSITIONS=M and/or WT,} { KVALUE,} {KEYL = i, j, KEYH = k, l,} { SUMMARY = WT or GV or LV } {, FRIDATA}

Chapter 12.10

RATEFRAC Algorithm 531

RATEFRAC supports the same print options as the other PRO/II column models. Section 12.1, Column Input, describes these in detail.
RFPRINT { RFIEG = 3, RFCALC = value, SPLITFRAC = NO or YES, BULK = NO or YES, HETP = NO or YES, BUBB = NO or YES, DEW = NO or YES, INTERFACE = NO or YES, DPFLOOD = NO or YES, HTRATE = NO or YES, MTRATE = NO or YES, DCOEF = NO or YES, HTCOEF = NO or YES, MTCOEF = NO or YES

The RFPRINT statement provides output report options that are available only for the RATEFRAC column model. All entries on this statement are optional. Several of the options have defaults that generate a representative report. RFIEG Reports results of the Initial Estimate Generator. Accepts values from 0 (no report) to 10 (maximum detail). The default is 3, resulting in a summary of IEG results. Prints a summary of calculation iteration results. Accepts values from 0 (no report) to 10 (maximum detail). The default is 3, resulting in a summary of IEG results.

RFCALC

SPLITFRAC BULKCOMP Reports compositions of the bulk liquid and bulk vapor fluids. The default value of NO suppresses this report. Entering the keyword without an argument is equivalent to BULK = YES. Reports the computed Height Equivalent to Theoretical Plates of segments in packed sections of the column. The default value of NO suppresses this report. Entering the keyword without an argument is equivalent to HETP = YES. Generates a segment-by-segment summary report of the bubble point conditions. The default value of NO suppresses this report. Entering the keyword without an argument is equivalent to HETP = YES. Generates a segment-by-segment summary report of the dew point conditions. The default value of NO suppresses this report. Entering the keyword without an argument is equivalent to HETP = YES. Prints a segment-by-segment report of the interface fluid. The default value of NO suppresses this report. Entering the keyword without an argument is equivalent to HETP = YES.

HETP

BUBBLE

DEW

INTERFACE

Chapter 12.10

RATEFRAC Algorithm 532

DPFLOOD

Writes a segment-by-segment report of pressure drops (dP) and (percentage) approach to flooding. The default value of NO suppresses this report. Entering the keyword without an argument is equivalent to DPFLOOD = YES. Reports the segment-by-segment binary component diffusion coefficients used in the calculations. The default value of NO suppresses this report. Entering the keyword without an argument is equivalent to DCOEF = YES. Generates a segment-by-segment report of the calculated component mass transfer rates between the vapor and liquid bulk phases. The default value of NO suppresses this report. Entering the keyword without an argument is equivalent to MTRATE = YES. Writes a segment-by-segment report of the binary mass transfer coefficients used. The default value of NO suppresses this report. Entering the keyword without an argument is equivalent to MTCOEF = YES.

DCOEF

MTRATE

MTCOEF

HTRATE

Reports the calculated heat transfer for each segment. The default value of NO suppresses this report. Entering the keyword without an argument is equivalent to HTCOEF = YES. Prints a segment-by-segment report of the binary mass transfer coefficients used. The default value of NO suppresses this report. Entering the keyword without an argument is equivalent to HTCOEF = YES.

HTCOEF

Plotting Results (optional)

PLOT { PROFILE,} {XCOMP = i, j / k, l /...,} {YCOMP = m, n / o, p /...,} { LOG,} { SFACTOR }

All the available options for plotting results are the same as those used by other PRO/II column models. Refer to Section 12.1, Column Input, for a detailed discussion of these options.

Chapter 12.10

RATEFRAC Algorithm 533

Stage Efficiencies (optional Section 12.1)

TEFF(MURPHREE or VAPORIZATION) segno, value /... CEFF(MURPHREE or EQUILIBRIUM or VAPORIZATION) segno, cno, value{, cno, value } / segno, cno, value{, cno, value ... } EFACTOR value

The efficiency options available for RATEFRAC software are the same as for other PRO/II column models. Refer to Section 12.1, Column Input, for more information. Only equilibrium segments allow tray efficiencies. Non-equilibrium segments compute the actual efficiencies during calculations. Supplying efficiency for a non-equilibrium segment generates an input error.

Tolerances (optional Section 12.1)

TOLERANCE EQUILBRIUM = 0.001, ENTHALPY = 0.001, COMP = 0.001 Only the EQUILIBRIUM, ENTHALPY, and COMP tolerances apply to rate-based calculations. Refer to Section 12.1, Column Input, for a description of all these options.

Thermodynamic Set Selection (optional)

METHOD SET = setid, segno /...

Each segment may use a different thermodynamic METHOD set. RATEFRAC (R) software considers only bulk liquid and vapor phases. It does not perform liquid-liquid separations, so using VLLE thermodynamic methods is not necessary. Refer to Thermodynamic Set Selection in Section 12.1 for a description of this statement.
RFVLLETEST SEGMENT = segno1, segno2 / segno1, segno2 / , {SET=setid}

PRO/II software initially determines whether a segment can exhibit two liquid behavior by means of the thermodynamic method assigned to that segment. (R) Since RATEFRAC software normally considers only the bulk vapor and the bulk liquid, it normally uses VLE (as opposed to VLLE) thermodynamic method sets. The RFVLLETEST statement provides a mechanism to test for the (potential) formation of two liquid phases on a segment-by-segment basis. The presence of two liquid phases on a segment generates a warning.

Chapter 12.10

RATEFRAC Algorithm 534

SEGMENT segno1 segno2 SET setid

This entry provides a mechanism to specify which segments to test. The segno1 and segno2 values are the first and last segment to be tested. All segments between them are tested. To skip testing of some segments, use more than one group of segno1 and segno2 pairs. Separate each group with a virgule (/). Use this entry to specify the thermodynamic METHOD set used to test for the presence of two liquids. The setid argument is the thermodynamic METHOD set ID to use for testing. This should always be a VLLE method set.

Chapter 12.10

RATEFRAC Algorithm 535

Examples
E12.10-1:
The objective of the column is to strip ammonia using water as an absorbent. In this column, Koch-Glitsch, LP-supplied structured packing is used. A mixture of Air/Ammonia is fed at 68F/15 Psia at the bottom of the column with a flow rate 314.25 lb-mole/hr. The top feed (water) is at 2514 lb-mole/hr at 68F/15 Psia . This example rates the performance of a column comprising of eight trays.

COLUMN UID=T1 PARAMETER TRAY=8,RATEFRAC FEED TOPFEED,1/BTMFEED,8 PRODUCT OVHD(M)=OVHD,300, & BTMS(M)=BTMS PSPEC PTOP=15 PRINT PROPTABLE=PART RFPRINT BUBBLE DEW MTRATE & HTRATE MTCOEFF HTCOEFF interface PACK SECTION(1)=1,8, & FLEXIPAC=F1X0 & DIAMETER=48 HEIGHT(FT)=5.18 END

Figure 12.10.1

Chapter 12.10

RATEFRAC Algorithm 536

13 - Heat Transfer
General Information
This section describes the input requirements and basic capabilities of unit operation that manage energy. PRO/II software offers a wide variety of heat exchanger equipment models as well as a fired-heater (furnace). All the information supplied in Section 10, Unit Operations, applies to these units. The following table is a quick reference to information for each unit described in this section.
Table 13-1: General Unit Operations

Keyword Identifier HX

Brief Description
The simple heat exchanger is a shell and tube model without many of the mechanical complexities.

Chapter
13.1 SIMPLE HEAT EXCHANGER 13.2 RIGOROUS HEAT EXCHANGER 13.3 LNG HEAT EXCHANGER 13.4 AIR-COOLED HEAT EXCHANGER 13.5 FURNACE

HXRIG

Rigorous rating model of most TEMA shell and tube exchangers using either the SIMSCI or HTRI model.

LNGHX

Multi-sided LNG heat exchanger model.

AIRCOOLHX

Air cooled exchanger offering both forced air and induced air fan configurations.

FURNACE

A fired heater model that combusts fuel to heat fluid.

Chapter 13

Heat Transfer 537

This page intentionally is left blank.

Chapter 13

Heat Transfer 538

13.1 Simple Heat Exchanger

Keyword Summary Unit Identification (required)
HX UID=uid, {NAME=text}, {ZONES (OUTPUT or CALCULATION)=5}, {PLOT}

Defining Hot and Cold Cells (required)

At least one HOT and one COLD cell are required.
HOT or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid}, DP(upres)=0.0, {METHOD=setid} COLD or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid}, DP(upres)=0.0, {METHOD=setid} FEED=sid, {sid, ... }, V=sid or L=sid ,{W=sid, S=sid}, FEED=sid, {sid, . . .}, V=sid or L=sid ,{W=sid, S=sid},

Defining a Utility Side (optional)

The UTILITY statement may replace one HOT or COLD statement.
UTILITY or AIR, TIN(utemp)=value, TEMP(utemp)=value or STEAM, TSAT(utemp)=value or PSAT(upres)=value or HEATINGMEDIUM=i, TSAT(utemp)=value or PSAT(upres)=value or REFRIGERANT =i, TSAT(utemp)=value or PSAT(upres)=value { } entries are optional values given are defaults
Chapter 13.1

WATER, TIN(utemp)=value, TEMP(utemp)=value

( ) keyword qualifiers underlined keywords are default.

SIMPLE HEAT EXCHANGER 539

Attaching to a Distillation Column (optional)

ATTACH or TYPE=REBOILER or TYPE=PA, TRAY= tno or TYPE=SIDE, TRAY= tno, FTRAY=tno, PHASE=V or L, {RATE(urate)=value} COLUMN=uid, TYPE=CONDENSER

Configuration Options (optional)

CONFIG COUNTERCURRENT or COCURRENT, TPASS=2, SPASS=1, or FT=value, {UAMAX(uhtco, uarea)=value}, {U(uhtco)=value, AREA(uarea)=value}

Specifying Performance (optional)

OPERATION DUTY(uduty)=value or HOCI(utemp)=value or HICO(utemp)=value or HOCO(utemp)=value or TMIN(utemp)=value or MITA(utemp)=value or HTEMP(utemp)=value or CTEMP(utemp)=value or HLFRAC(FRAC)=value or CLFRAC(FRAC)=value or HDTBB(utemp)=value or CDTBB(utemp)=value or HDTAD(utemp)=value or CDTAD(utemp)=value or UA(uhtco, uarea)=value, TOLERANCE=0.001

Alternative Definition of Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Valid <param> entries are listed in Tables 13.1-2A, 13.1-2B, 13.1-3A, and 13.1-3B.

Thermodynamic Set Selection (optional)

METHOD SET=setid

Chapter 13.1

SIMPLE HEAT EXCHANGER 540

General Information
The simple heat exchanger may be used to heat or cool a single process stream, exchange heat between two process streams, or exchange heat between a process stream and a utility stream. Additionally, either side of the exchanger may be attached to a tray of a distillation column to exchange heat with a column internal tray stream. The exchanger module determines product stream temperatures and allows separation of products into a vapor and two liquid phases. When both sides of the exchanger are defined, the following equation: Q(duty) = U * AREA * LMTD allows the calculation of additional data. Exchanger performance may be specified in a variety of ways, as listed in Tables 13.1-2A and 13.1-2B. A rigorous heat transfer coefficient (U-value) is not computed, but a value may be supplied along with exchanger area to specify exchanger performance. When using a different type of specification, the overall UA is computed and reported. Supplying either U or area results in a report of U, area, and UA. Options allow co-current operation or a variety of counter-current shell and tube configurations. While co-current operation always assumes one tube and one shell pass, counter-current operation (the default mode) also allows any number of passes in the ratio of one shell pass to two tube passes (N:2N). Factor FT, based on the number of shell and tube passes, corrects the exchanger LMTD for the shell and tube configuration. Built-in data for steam, cooling water, and air allows direct calculation of the required quantity of these utility fluids for a specified service. Optionally, any component may be designated as a utility and its quantity computed. The optional zone analysis calculates a duty weighted LMTD and issues warnings for an exchanger exhibiting internal temperature crossover. Zone analysis may occur at calculation time or output time. The default depends upon the type of specification and may be overridden by the user in most, but not all, cases.

Input Description Unit Identification (required)

HX UID=uid, {NAME=text}, {ZONES (OUTPUT or CALCULATION)=5}, {PLOT}

The HX statement must appear as the first statement of each simple heat exchanger module. The UID and NAME entries are general to all unit operations, as described in Section 10.2.

Chapter 13.1

SIMPLE HEAT EXCHANGER 541

ZONES

The ZONES option computes a duty-weighted LMTD by dividing the exchanger into at least 5 zones of equal duty. The PRO/II Reference Manual more fully describes zone analysis. Briefly, zone analysis is available only when both sides of the exchanger are defined. When requested, five zones are used, but the user may specify a greater number. Automatic zone generation ensures that no zone accounts for more than 20 percent of the total exchanger duty. Automatic creation of additional zones always locates all phase change points on zone boundaries. Warning messages indicate any temperature crossovers. MITA and zoned MTD specifications (available via the CONTROLLER) require a zone analysis at calculation time to reach a solution. Otherwise, no zone analysis occurs unless requested by using the ZONES entry. OUTPUT This qualifier requests zone analysis during output generation only and is normally the default setting. This option is ignored when using a MITA, or zoned MTD specification, since both MITA and MTD require zone analysis to reach a solution. This option also is ignored when using a UA specification or both a U and an AREA specification together. CALC Entering this qualifier executes zone analysis during solution of the heat exchanger module. This can significantly increase the CPU time for heat exchangers nested within recycle loops. When possible, the user should choose the OUTPUT option.

PLOT

This option requests a plot of the zones analysis results.

Defining Hot and Cold Sides (conditional)

Each exchanger must have one or two defined sides. One-sided modules exchange energy between a process stream and a theoretically infinite source or sink. Two-sided models exchange heat between process streams and utility streams or column internal tray streams. Table 13.1-1 lists all valid combinations of HOT, COLD, UTILITY, and ATTACH statements allowed to define the sides of a heat exchanger.

Chapter 13.1

SIMPLE HEAT EXCHANGER 542

TABLE 13.1-1 ALLOWED SIDE CONFIGURATION STATEMENTS

HOT

COLD

UTILITY side Cold Hot X X -

ATTACHed side Cold X X X Hot X X X

X X X X -

X X X X -

X X -

HOT FEED=sid, {sid, . . .}, or COLD V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid}, DP(unit)=0.0, {METHOD=setid}

One HOT or COLD statement is required to define the feeds and products of a one-sided exchanger. A module containing one HOT and one COLD statement simulates a conventional heat exchanger. Other combinations, including utility or column internal tray streams, are listed in Table 13.1-1. HOT This keyword must appear as the first entry on a statement designating streams that lose energy (cooling). The FEED and product (V, L, or M) entries are required. Other entries are optional. This keyword must appear as the first entry on a statement designating streams that gain energy (heating). The FEED and product (V, L, or M) entries are required. Other entries are optional. This entry is required to declare at least one feed stream to the HOT or COLD side of the exchanger. The number of allowed feeds is unlimited. These entries are required to declare the product streams. Usage

COLD

FEED

V, L,

Chapter 13.1

SIMPLE HEAT EXCHANGER 543

or M W

is the same as on the PRODUCT statement described in Section 10.2. Valid combinations are V, or L, or V and L, or M. In water-hydrocarbon systems only, the W entry allows specifying a second liquid-phase product containing decanted free water. If this entry is missing, the water is included with the liquid product. Rigorous modelling of two liquid phases is possible by specifying VLLE thermodynamics on either or both sides of the exchanger. Refer to Section 10.2 for a description of how VLLE methods change the significance of the L and W product entries. For systems with solids, the solids may be separated into a stream designated by S. If S is not given, all solids will leave the separator with the liquid phase stream. This specifies the pressure drop through the HOT or COLD side of the exchanger. The default is no pressure drop (DP=0.0). When two or more thermodynamic methods are present in the THERMODYNAMIC section of input, this entry allows selection of the method used on one side of the exchanger. The HOT and COLD statements may request different methods. If a thermodynamic method is specified for the HOT and/or COLD streams and for the entire heat exchanger, the method declared on the HOT or COLD statement will override the heat exchanger method for that stream.

DP METHOD

Defining a Utility Side (optional)

The UTILITY statement may replace one HOT or COLD statement. UTILITY WATER, TIN(unit)=value, TEMP(unit)=value or AIR, TIN(unit)=value, TEMP(unit)=value or STEAM, TSAT(unit)=value or PSAT(unit)=value or HEATINGMEDIUM=i, TSAT(unit)=value or PSAT(unit)=value or REFRIGERANT =i, TSAT(unit)=value or PSAT(unit)=value One UTILITY statement may replace a HOT or COLD statement, as shown in Table 13.1-1. When used, the heat exchanger module calculates the amount of utility fluid required for the specified service. The second side of the exchanger must be defined with a HOT, COLD, or an ATTACH statement.

Chapter 13.1

SIMPLE HEAT EXCHANGER 544

WATER or AIR

WATER or AIR designates the cooling medium as either water or air. When selecting either of these, both the TIN and TEMP entries must appear to specify the inlet and outlet temperatures. Only sensible heat effects are considered when using either option. WATER or AIR may serve only as a cold side utility. This keyword designates saturated steam as the heating medium. Either the saturation temperature or saturation pressure (not both) must be supplied using the TSAT or PSAT entry. STEAM may serve only as a hot side utility, and only latent heat effects are considered. The HEATINGMEDIUM entry designates one component as a vapor phase utility fluid at its dew point that gives up heat as it condenses. It may serve only as a hot side utility. REFRIGERANT designates a component as a liquid at its bubble point that gains energy and vaporizes. It may serve only as a cold side utility. For either option, the TSAT or PSAT entry (not both) must supply the saturation temperature or pressure. Only latent heat effects are considered. I The i argument identifies the component selected by the HEATINGMEDIUM or REFRIGERANT entry. The component must be declared in the COMPONENT DATA category of input. The TIN entry defines the inlet temperature, while TEMP specifies the outlet temperature of the utility fluid. Both entries are required when the utility fluid is WATER or AIR; otherwise, neither entry is valid. TSAT provides the saturation temperature of the utility fluid, while PSAT supplies the saturation pressure. The entries are mutually exclusive. One or the other is required with STEAM, HEATINGMEDIUM, or REFRIGERANT as the utility fluid; otherwise, neither is allowed.

or STEAM

or HEATING or REFRIG

TIN and TEMP TSAT or PSAT

Attaching to a Distillation Column (optional)

ATTACH COLUMN=uid, TYPE=CONDENSER or TYPE=REBOILER or

Chapter 13.1

SIMPLE HEAT EXCHANGER 545

TYPE=PA, TRAY= tno or TYPE=SIDE, TRAY= tno, FTRAY=tno, PHASE=V or L, {RATE(unit)=value}

The ATTACH statement links one side of a heat exchanger to a tray in a distillation column in order to exchange heat between the vapor or liquid flow on a column tray and a process or utility stream.

The thermodynamic method for the heat exchanger, and not the column, is used to calculate properties for this attached column stream. To use the ATTACH option, COLUMN input data must declare a heater-cooler on the tray to which the exchanger is attached. An attached exchanger may invoke a special iterative procedure to enhance convergence, as described in Section 17.4, Recycle. COLUMN TYPE This entry identifies the column to which the exchanger is attached. It is required. The TYPE entry designates the method of attachment. It is required. CONDENSER The exchanger models the column condenser. or REBOILER The exchanger models the column reboiler. or PA The exchanger models the heater-cooler of a pumparound attached to a column tray. The exchanger is attached to the tray designated by the TRAY entry. Note that condensers and reboilers modelled in the column with pumparounds (as with a thermosiphon reboiler) should use TYPE=PA here. or SIDE The exchanger models a side heater-cooler. The feed from the column tray must be one of the following: (1) the vapor or liquid of the tray to which the exchanger is attached, (2) the vapor from the tray below the attached tray, or (3) the liquid from the tray above the attached tray.

Chapter 13.1

SIMPLE HEAT EXCHANGER 546

TRAY FTRAY

This designates the tray used to attach the exchanger to the column. It is required when TYPE=PA or TYPE=SIDE. FTRAY indicates the column tray that supplies the feed to the exchanger. It is required when TYPE=SIDE; otherwise it is not allowed. When the exchanger is attached to tray n of the column, FTRAY accepts values of n, n+1, or n-1, indicating that the feed is taken from the attached tray (n), the tray below the attached tray (n+1), or the tray above the attached tray (n-1). This specifies the phase of the tray fluid used as feed to the exchanger. It is required when TYPE=SIDE; otherwise it is invalid. Valid options are V (vapor) or L (liquid). For attached tray n, if FTRAY= n+1, PHASE must be V; if FTRAY= n-1, PHASE must be L. This optional entry is available only when TYPE=SIDE. It specifies the rate of the feed from the tray to the heat exchanger. The default basis is moles. If omitted, the total vapor or liquid tray rate is used. If the specified value exceeds the rate available from the tray, the total rate of the specified phase is used.

PHASE

RATE

The column may determine the duty of the heater-cooler, in which case no performance specification should appear in the heat exchanger input. Alternatively, the duty may be determined from a specification on the heat exchanger. In the latter case, the heater-cooler duty in the column cannot be used as a specification variable. Practically speaking, column convergence is considerably enhanced when the column calculates the duty, and no performance specification appears for the heat exchanger.

Configuration Options (optional)

CONFIG COUNTERCURRENT or COCURRENT, TPASS=2, SPASS=1, or FT=value, {UAMAX(u unit, area unit)=value}, {U(unit)=value, AREA(unit)=value}

Data on the CONFIGURATION statement applies only to two-sided heat exchangers. All entries are optional. If the statement is omitted, the exchanger runs in COUNTERCURRENT mode, assuming one shell pass and one tube pass. Supplying values for both the U value and AREA entries specifies the performance of the heat exchanger. This is known as a UA specification. In this case, the OPERATION statement is not allowed, and no other specification is permitted.

Chapter 13.1

SIMPLE HEAT EXCHANGER 547

COUNTER or COCURRENT TPASS, SPASS

Either of these entries defines the flow configuration. The default COUNTERCURRENT requests counter-current operation. COCURRENT specifies co-current flow (fluids on both sides of the exchanger flow in the same direction).

TPASS is the number of tube passes, and SPASS defines the number of shell passes. When both TPASS and SPASS are missing (or in any co-current exchanger), the default is TPASS=2 and SPASS= 1. There are always two tube passes for each shell pass except where overridden by the user. If only SPASS is given, TPASS is set to twice the number of shell passes for calculation of LMTD correction factors. If only TPASS is given, SPASS is set to half of TPASS (or to one, if TPASS=1). Except when TPASS = SPASS = 1, whenever TPASS is not twice SPASS, TPASS is reset to twice SPASS and a warning is issued. This is the LMTD correction factor used in a two-sided exchanger. It should not be entered when supplying either TPASS or SPASS. If missing, the exchanger module calculates FT based on the shell and tube passes. The UAMAX entry imposes an upper limit on the heat transfer of the exchanger. UAMAX should not be entered when using a UA performance specification (by supplying both the U value and AREA, or by supplying UA on the OPERATION statement). For any other specification, UAMAX overrides the specification as needed to limit the amount of transferred heat. U supplies the value of the overall heat transfer coefficient, and AREA defines the effective heat transfer area of the exchanger. Either entry may be used in any two-sided heat exchanger.

or FT

UAMAX

U AREA

Supplying values for both U and AREA defines a UA performance specification. In this case, the OPERATION statement must not define an additional specification. Also, UAMAX does not apply and should be omitted.

Specifying Performance (optional)

OPERATION DUTY(uduty)=value or HOCI(utemp)=value or HICO(utemp)=value or HOCO(utemp)=value or TMIN(utemp)=value or MITA(unit)=value or HTEMP(utemp)=value or CTEMP(utemp)=value or HLFRAC(FRAC)=value or CLFRAC(FRAC)=value or HDTBB(utemp)=value or CDTBB(utemp)=value or HDTAD(utemp)=value or CDTAD(utemp)=value or UA(uhtco, uarea)=value, TOLERANCE=0.001

Chapter 13.1

SIMPLE HEAT EXCHANGER 548

The OPERATION statement specifies the desired value of a performance parameter. Only one specification is allowed in each heat exchanger module. Specifications referencing stream properties or parameters of other unit operations must be entered on DEFINE statements. Exactly one operation specification must be provided.

TOLERANCE

This is the convergence tolerance relative to the specification value. The default value is 0.001.

The OPERATION statement must not be used in either of the following cases: Values for both U value and AREA appear on the CONFIGURATION or DEFINE statements. These define a UA specification. A DEFINE statement defines a specification parameter. Table 13.1-2A lists specification parameters available in all heat exchangers, either one-sided or two-sided. Table 13.1-2B lists additional specifications available only in exchangers with two defined sides.

Table 13.1-2A Specification Parameters Available In All Exchangers Entered on the OPERATION Statement or a DEFINE statement Entry DUTY HTEMP CTEMP HLFRAC Description Overall exchanger heat duty in millions of energy units per time unit Hot side product temperature Cold side product temperature Hot side product molar liquid fraction 1.0 indicates bubble point liquid 0.0 indicates dew point vapor Cold side product molar liquid fraction 1.0 indicates bubble point liquid 0.0 indicates dew point vapor Hot side temperature drop below bubble point Cold side temperature drop below bubble point Hot side temperature rise above dew point Cold side temperature rise above dew point

CLFRAC

HDTBB CDTBB HDTAD CDTAD

Chapter 13.1

SIMPLE HEAT EXCHANGER 549

Table 13.1-2B Specification Parameters Available Only In Two-Sided Heat Exchangers Statement Entry HOCI OPERATION or DEFINE HICO Description Hot outlet - Cold inlet temp. approach Hot inlet - Cold outlet temp. approach

HOCO TMIN MITA UA CONFIGURE or DEFINE U and AREA

Hot outlet - Cold outlet temp. approach The minimum of either HOCI or HICO Minimum internal temperature approach (Always performs a zone analysis) Overall exchanger UA specification Overall exchanger UA specification.

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>} All entries listed in Tables 13.1-2A and 13.1-2B are valid <param> entries on DEFINE statements. Additional parameters available on DEFINE statements are listed in Tables 13.1-3A and 13.1-3B. Multiple DEFINE statements are allowed. Refer to Section 10.5 for a description of the DEFINE statement.

Only one parameter listed in Table 13.1-2A or 13.1-2B may appear on a DEFINE statement. The only exceptions are the U and AREA entries on the CONFIGURATION statement, which may be entered in addition to any specification available on the OPERATION statement.

Chapter 13.1

SIMPLE HEAT EXCHANGER 550

Table 13.1-3A Additional Entries Allowed on DEFINE Statements For One-Sided or Two-Sided Heat Exchangers Statement HOT COLD Entry HDP CDP Description Hot side pressure drop Cold side pressure drop

Table 13.1-3B Additional Entries Allowed on DEFINE Statements Available Only In Two-Sided Heat Exchangers Statement CONFIG Entry FT Description LMTD correction factor

Thermodynamic Set Selection (optional)

METHOD SET=setid The METHOD statement allows selection of a single thermodynamic method set when two or more sets appear in the Thermodynamic Data category of input. The selected set applies to both sides of a two-sided exchanger. Use of the METHOD entries on the HOT and COLD statements is preferred. Refer to Section 10.2 for information about defining and selecting thermodynamic sets.

Chapter 13.1

SIMPLE HEAT EXCHANGER 551

Examples
E13.1-1: Process heater
Model a heat exchanger that mixes process streams 5 and 6 and heats them to 200 C with a pressure drop of 20 psi. The products are vapor stream V1 and liquid stream L1. Calculate the utility requirement of saturated steam entering at 300 C. HX UID= HE01 COLD FEED= 5, 6, V= V1, L= L1, DP(psi)= 20 OPERATION CTEMP(C)= 200 UTILITY STEAM, TSAT(C)= 300

E13.1-2: Two process streams - temperature approach specification Exchange heat between hot stream H2 and cold stream RFLX using a hot outlet to cold inlet temperature approach of 20 F. Assume a fixed overall heat transfer coefficient of 150 to compute the required heat transfer area. The pressure drop is half an atmosphere on the hot side and 10 psi on the cold side. HX UID= HX02 HOT FEED= H2, M= 7, DP(ATM)= 0.5 COLD FEED= RFLX, M= C2, DP(PSI)= 10 OPERATION HOCI(F)= 20 CONFIG U= 150

Chapter 13.1

SIMPLE HEAT EXCHANGER 552

E13.1-3: Two process streams - UA specification Compute the LMTD and the temperature correction factor for an exchanger having two shell passes and four tube passes. The hot feeds are streams 1 and 2, and the cold side feed is stream 4. The overall heat transfer coefficient is 125 Btu/hr-ft2-F, and the effective heat transfer area is 1850 square feet. HX UID= H3 HOT FEED= 1, 2, L= 30, V= 31, DP= 8 COLD FEED= 4, L= 8, DP= 15 CONFIG U(BTU/H)= 125, AREA(FT2)= 1850, & TPASS= 4, SPASS= 2 Since U AREA = 231250, an alternative input could be as follows. AREA is supplied only to back-calculate the U value. HX UID= H3 HOT FEED= 1, 2, L= 30, V= 31, DP= 8 COLD FEED= 4, L= 8, DP= 15 CONFIG AREA(FT2)= 1850, TPASS= 4, SPASS= 2 OPERATION UA(BTU/H, FT2)= 23150

E13.1-4: Exchanger with zone analysis and DEFINE statements Simulate a heat exchanger having a duty equal to the sum of the duties of heaters two and three of distillation column T101. The effective heat transfer area is the same as exchanger E2. The hot side pressure drop is 5 psi greater than the cold side pressure drop of exchanger E2. Perform a zone analysis during output generation only, using a minimum of seven zones to determine any internal pinch points. HX NAME= HEATEX-4, UID= HX4, ZONES(OUTPUT)= 7 HOT FEED= 1, M= 3 COLD FEED= 2, M= 4, DP= 6 DEFINE DUTY AS COLUMN= T101, DUTY(2), & ADD COLUMN= T101, DUTY(3) DEFINE HDP(PSI) AS HX= E2, CDP, ADD, 5 DEFINE AREA AS HX= E2, AREA

Chapter 13.1

SIMPLE HEAT EXCHANGER 553

E13.1-5: Column condenser simulated with ATTACH option Simulate the condenser of column C01 using the ATTACH option, allowing the condenser to be modeled as a heat exchanger. The hot side feed and product information are automatically retrieved from the internal column, which connects automatically to the heat exchanger. The hot side pressure drop is accessed automatically from the pressure drop across the column condenser. The cooling water on the cold side is modeled using the UTILITY option, where the flow rate is calculated based on an inlet temperature of 75 F and an outlet temperature of 100 F. COLUMN UID=C01 COND TYPE=PARTIAL ... HX UID=COND, NAME=C01-CONDENSER ATTACH COLUMN=C01, TYPE=COND UTILITY WATER, TIN=75, TEMP = 100

Chapter 13.1

SIMPLE HEAT EXCHANGER 554

13.2 Rigorous Heat Exchanger

Keyword Summary Unit Identification (required)
HXRIG UID=uid, {NAME=text}, {PLOT}

Tube Configuration (required)

The TUBES statement is required. Both TNOZZLE and FINS are optional.
TUBES FEED=sid, {sid, . . .},

V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid}, LENGTH(FEET)=20, OD(INCH)=0.75, {ID(INCH)=0.584 or THICKNESS(uflen)=value or BWG=integer}, NUMBER=254, PASS=2, PATTERN=90, PITCH(INCH)=1.0, MATERIAL=CS , or LABEL=text, DENSITY(LB/FT)=490.8, CONDUCTIVITY(BTU/H)=30.0, FOUL(ufoul)=0.002, LAYER(uflen)=0.0, {HI(uhtco)=value}, HSCALE=1.0, AROUGH(uflen)=0.0 or RROUGH=value {DPSHELL(upres)=value, or DPUNIT(upres)=value}, DPSCALE=1.0, {METHOD=setid}, FINS NUMBER=19, {AREA(uarea)=value, HEIGHT(uleng)=value, {THICKNESS(uflen)=value}, ROOT(INCH)=0.625 TNOZZLE ID(uflen)=inlet, outlet or NONE

{ } entries are optional values given are defaults

Chapter 13.2

( ) keyword qualifiers underlined keywords are default.

RIGOROUS HEAT EXCHANGER 555

Shell Configuration (required)

The SHELL statement is required. HXCALC, BAFFLE, and SNOZZLE are optional.
SHELL FEED=sid, {sid, . . .},

V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid}, {ID(uflen)=value}, SERIES=1, PARALLEL=1, SEALS=0, MATERIAL=CS, or LABEL=text, DENSITY(udens)=0.0, {FOUL(ufoul)=value}, LAYER(uflen)=0.0, {HO(uhtco)=value}, HSCALE=1.0, {DPSHELL(upres)=value or DPUNIT(upres)=value}, DPSCALE=1.0, {METHOD=setid} BAFFLE {SEGMENT=SINGLE} {NTIW}, or {SEGMENT=DOUBLE}, CUT=0.20 or NFAR=value, THICKNESS(INCH)=0.1875, {SHEET(uflen)=value}, {SPACING(uflen)=value, INSPACING(uflen)=value, OUTSPACING(uflen)=value}, or NONE SNOZZLE TYPE=CONVENTIONAL, ID(uflen)=inlet, outlet, or TYPE=ANNULAR, ID(uflen)=inlet,outlet, LENGTH(uleng)=inlet, outlet, AREA(uarea)=inlet, outlet, CLEARANCE(uflen)=inlet, outlet, or NONE

Chapter 13.2

RIGOROUS HEAT EXCHANGER 556

Attaching to a Distillation Column (optional)

ATTACH COLUMN=uid, TYPE=CONDENSER or TYPE=REBOILER or TYPE=PA, TRAY= tno or TYPE=SIDE, TRAY= tno, FTRAY=tno, PHASE=V or L, {RATE(umolrate)=value}

Calculation Options (optional)

The TYPE, HXCALC, OPERATION, and PRINT statements are optional.
TYPE TEMA=AES, AREA(uarea)=1000, ORIENTATION=HORIZONTAL or VERTICAL, FLOW=COUNTERCURRENT, or COCURRENT, {UESTIMATE(uhtco)=value}, USCALE=1.0 HXCALC DPSMETHOD=BELL, STREAM, DPTMETHOD=BBM, HEX5, HTCMETHOD=CHEN, HEX5, MODEL=HTRI or SIMSCI, HOTSIDE = SHELL or TUBE OPERATION DUTY(uduty)=value or STEMP(utemp)=value, or TTEMP(utemp)=value PRINT DATA {EXTENDED, ZONES} FILE = file name

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>}

Valid <param> entries are TTEMP, STEMP, or DUTY.

Thermodynamic Set Selection (optional)

METHOD SET=setid

{ } entries are optional values given are defaults

Chapter 13.2

( ) keyword qualifiers underlined keywords are default.

RIGOROUS HEAT EXCHANGER 557

General Information
HXRIG is a rating model of a shell and tube heat exchanger, which combines rigorous thermodynamics with a robust convergence algorithm. The module supports nearly all TEMA shell-and-tube exchanger configurations. Heat transfer and pressure drops are calculated rigorously. All phases and phase changes are handled correctly, including condensing and vaporizing streams. Optional VLLE thermodynamics methods allow rigorous three-phase distribution on both sides of the exchanger, with liquid phase transport properties computed for a single bulk fluid. Default values are provided for most entries; however, accurate modeling requires definition of specialized geometries such as finned tubes, baffle configuration, and shell and tube-side nozzles. Since precise knowledge of fouling factors and other details often are not available, several scaling factors enable fine-tuning of the model to match plant-operating data.

VLLE Calculations
Rigorous modeling of two liquid phases is possible by specifying VLLE thermodynamics. Refer to Section 10.2 for a description of how VLLE methods change the significance of the V and L product entries on the TUBE and SHELL statements.

Input Description Unit Identification (required)

HXRIG UID=uid, {NAME=text}, {PLOT}

This must be the first statement of each rigorous heat exchanger. All entries are described in Section 10.2. The plot option requests a plot of the results created by the ZONES option on the PRINT statement.

Tube Configuration
The TUBES statement is required. The FINS and TNOZZLE statements are optional. TUBES FEED=sid, {sid, . . .},

V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid}, LENGTH(FEET)=20, OD(INCH)=0.75,

Chapter 13.2

RIGOROUS HEAT EXCHANGER 558

{ID(INCH)=0.584 or THICKNESS(uflen)=value or BWG=integer}, NUMBER=254, PASS=2, PATTERN=90, PITCH(INCH)=1.0, MATERIAL=CS , or LABEL=text, DENSITY(LB/FT)=490.8, CONDUCTIVITY(BTU/H)=30.0, FOUL(HFF/B)=0.002, LAYER(uflen)=0.0, {HI(uhtco)=value}, HSCALE=1.0, AROUGH=0.0 or RROUGH=value {DPSHELL(upres)=value, or DPUNIT(upres)=value}, DPSCALE=1.0, {METHOD=setid},

The TUBES statement defines options and conditions on the tube side of the exchanger. The minimum required entries are the FEED and product (V, L, M) keywords. Omit these entries when attaching the tube side of the exchanger to a distillation column (see below). FEED At least one feed stream label is required. All feeds are mixed adiabatically at the pressure of the lowest individual feed stream to determine the combined feed temperature. These keywords define the phase of each product stream: V for vapor, L for liquid, or M for mixed phase. If only one product is specified, the correct phase is determined and overrides the phase implied by V, L, or M. Valid combinations are V, L, V and L, or M. For water-hydrocarbon systems only, W may designate a decanted water stream. If not specified, decant water is included in the liquid product. When VLLE thermodynamics apply, W allows input of the stream label for the second liquid phase, normally aqueous. Refer to Chapter 1 in the Thermodynamic Data Keyword Manual for a description of VLLE methods and usage. For systems with solids, the solids may be separated into a stream designated by S. If S is not given, all solids will leave the separator with the liquid phase stream. The nominal length of a tube in an exchanger bundle. For straight tubes, tube length is measured as the distance from the outer face of both tubesheets. For U tubes, tube length is measured as the distance from the outer face of the tubesheet to the last baffle normally placed at the tube tangent line. See Figure 13.2-1. This entry is optional and defaults to 20 ft in English units (6.1 meter in metric or SI).

V, L or M W

LENGTH

Chapter 13.2

RIGOROUS HEAT EXCHANGER 559

Figure 13.2-1 Tube Length Definitions OD ID This is the outside tube diameter. The default value is 0.75 inches in English units and 19.05 mm for metric or SI. These mutually exclusive entries define the tube wall thickness. ID is the inside tube diameter. Thickness is the tube wall thickness. Default dimensions are inches in English units or mm for metric or SI. BWG is the Birmingham Wire Gauge. Bare tubes default ID=0.584 inches (14.834 mm), while finned tubes default to 0.496 inches (12.573 mm). This is the tube count per shell. For U-tube bundles, this value is twice the number of U tubes. If not given, the number of tubes is calculated from the area on the TYPE statement and tube OD entries. If that AREA is also not given, the tube count is calculated to fit in the given shell ID. Default values are 254 bare tubes (or 96 finned tubes) per bundle. The number of tube passes per shell is an integer between 1 and 16. If the number of tube passes and shell passes are equal, pure countercurrent flow results, and the log-mean-temperature difference (LMTD) correction factor (Ft) is 1.0. The default is PASS=2.

or THICKNESS or BWG NUMBER

PASS

Chapter 13.2

RIGOROUS HEAT EXCHANGER 560

PATTERN

The angle between the shell-side fluid direction and the tube rows defines the tube pattern. Refer to Figure 13.2-2. Allowed values are 30, 45, 60, and 90. The default is PATTERN=90.

Figure 13.2-2 Tube Patterns

PITCH The tube pitch is the center-to-center distance between adjacent tubes. Default dimensions are inches for English units and millimeters for metric and SI. The default is 1.0 inch (25.4 mm).

MATERIAL or LABEL

Select the tube wall material from the list in Table 13.2-1 to assign the values for density and thermal conductivity of the selected material. The default is carbon steel. To specify other materials and values, enter an eight-character label for the material; then enter values for DENSITY and CONDUCTIVITY.

Chapter 13.2

RIGOROUS HEAT EXCHANGER 561

Table 13.2-1 Material of Construction MATERIAL Keyword Description Label DENSITY lb/ft
3

CONDUCTIVITY kg/m
3

Btu/ hr-ftF
30.0 29.0 27.0 25.0 21.0 14.0 9.3 7.8 9.4 9.2 128.3 128.3 111.0 111.0 95.0 95.0 225.0 187.0 26.0 22.0 17.0 12.9 92.0 64.0

kcal/ hr-m-C
44.6 43.2 40.2 37.2 31.3 20.8 13.8 11.6 14.0 13.7 190.9 190.9 165.2 165.2 141.4 141.4 334.8 278.3 38.7 32.7 25.3 19.2 136.9 95.2

W/mK
51.9 50.2 46.7 43.3 36.3 24.2 16.1 13.5 16.3 15.9 222.1 222.1 192.1 193.1 164.4 164.4 389.4 323.6 45.0 38.1 29.4 22.3 159.2 110.8

CS CMS CRMS LCRM MCRM SCR S304,SS S310 S316 S321 A1H1 A1AN A3H1 A3H2 A6T4 A6T6 CU, COPP ASCU CN91 CN82 CN73 CN64 REDB, RBR5 ADMI

Carbon Steel Carbon-moly Steel 0.1C, 0.5 MO Chrome-moly Steel 1.0 CR, 0.5 MO Low Chrome Steel 2.25 CR, 1.0 MO Med. Chrome Steel 5.0 CR, 0.5 MO Straight Chrome Steel 12 CR 304 Stainless Steel 18 Cr, 8 Ni 310 Stainless Steel 25 Cr, 20 Ni 316 Stainless Steel 17 Cr, 12 Ni 321 Stainless Steel 18 Cr, 10 Ni Aluminum 1060 H14 Aluminum 1100 Annealed Aluminum 3003 H14 Annealed Aluminum 3003 H25 Annealed Aluminum 6061 T4 Tempered Aluminum 6061 T6 Tempered Copper Arsenical Copper Copper Nickel 90/10 Copper Nickel 80/20 Copper Nickel 70/30 Copper Nickel 60/40 Red Brass 85 Cr 15 Zn Admiralty 71 Cu 28 Zn 1 Sn

CARB STL CARB MLY CHRM MLY LOW CHRM MED CHRM STR CHRM 304 S.S. 310 S.S. 316 S.S. 321 S.S. A1060H14 A1100 AN A3003H14 A3003H25 A6061 T4 A6061 T6 COPPER AS COPPER CUNI9010 CUNI8020 CUNI7030 CUNI6040 RED BRAS ADMRALTY

490.8 493.2 490.1 487.0 480.7 487.0 501.1 501.1 501.1 494.2 170.0 169.3 171.1 171.1 169.3 169.3 556.4 560.0 559.0 558.5 585.0 554.7 546.0 531.0

7862 7900 7851 7801 7700 7801 8027 8027 8027 7916 2723 2712 2741 2741 2712 2712 8913 8970 8954 8946 9371 8885 8746 8506

Chapter 13.2

RIGOROUS HEAT EXCHANGER 562

COMB, CBRS MUNT ALBZ ALBR NI, NICK LCNI MONE INCN TI, TITA

Commercial Brass 55 Cu- 34 Zn Muntz Metal 60 Cu 40 Zn Aluminum Bronze 93 Cu 5 Al Aluminum Brass 78 Cu 2 Al Nickel Annealed Low Carbon Nickel Annealed Monel Nickel 70 Ni 30 Cu Inconel 600 76 Ni 16 Cr 8 Fe Titanium Grade 2

COM BRAS MUNTZ AL BRONZ AL BRASS NICKEL L CRB NI MONEL NI INCNL600 TITANIUM

529.0 524.0 510.0 520.0 556.4 554.7 551.2 525.3 281.6

8474 8394 8169 8330 8913 8885 8829 8414 4511

67.0 71.0 48.0 58.0 45.2 35.0 14.5 8.7 9.5

99.7 105.7 71.4 86.3 67.3 52.1 21.6 12.9 14.1

116.0 122.9 83.1 100.4 78.2 60.6 25.1 15.1 16.4

and DENSITY

The density of the tube material has default dimensions of lb/ft in 3 English units and kg/m for metric or SI units. Use this entry with the LABEL entry to specify a value not available in Table 13.2-1. The value for carbon steel (CS) is the default. Entering thermal conductivity is unnecessary when using the MATERIAL entry. Use this entry with the LABEL entry to supply a value not available in Table 13.2-1. When no MATERIAL entry is present, the value for carbon steel is the default. The tube-side thermal fouling resistance has no effect on pressure 2 drop. Default values are 0.002 HFF/B (hr-ft -F /Btu) for English units, 2 0.00041 HMC/K (hr-m2-C/kcal) for metric, and 0.36 MK/KW (m K/kW) for SI. The tube-side fouling layer thickness has no effect on thermal resistance, but does affect the pressure drop. Default dimensions are inches for ENGLISH units and millimeters for metric or SI. The default value is 0.0. The tube-side film coefficient is not normally specified, since it is calculated rigorously when not supplied. Default dimensions are BTU/H 2 2 (Btu/hr-ft -F) for ENGLISH units, KC/H (kcal/hr-m -C) for metric, and 2 KJ/H (kW-m -K) for SI. This multiplier adjusts the rigorously-calculated tube-side film transfer coefficient (HI) to fine tune the heat exchanger model to match actual plant performance data. The default value is 1.0. AROUGH is the absolute roughness and RROUGH is the relative roughness of the pipe. The default value is an absolute roughness of 0.0018 inch (or equivalent).

and CONDUCTIVITY

FOUL

LAYER

HI

HSCALE

AROUGH or RROUGH

Chapter 13.2

RIGOROUS HEAT EXCHANGER 563

RROUGH is dimensionless. When using either of these entries, the roughness applies to the fitting as well as the line, when the PIPE unit includes calculations for both. DPSHELL or DPUNIT DPSCALE DPSHELL specifies the tube-side pressure drop per shell, while DPUNIT specifies the pressure drop per multi-shell unit. The default value is rigorously computed. This multiplier adjusts the rigorously-calculated pressure drop to fine tune the model to match actual plant performance data. The default value is 1.0. The thermodynamic method set used on the tube side of the exchanger may be selected with this entry. If missing, the tube side uses the default set.

METHOD

Figure 13.2-3 Tube Dimensions

Chapter 13.2

RIGOROUS HEAT EXCHANGER 564

Tube Fins (optional)

FINS NUMBER=19, {AREA(uarea)=value, HEIGHT(uflen)=0.0625}, {THICKNESS(uflen)=value}, ROOT(uflen)=0.625

This statement specifies a radial, low-finned tube exchanger. With no FINS statement entered, the default is a bare-tube configuration. NUMBER This is the number of fins per inch of tube length. It is an integer, typically between 11 and 26. The dimensions are always fins per inch, and the default value is 19. The total outside surface area of the tubes, including both finned 2 and bare surface areas. Default dimensions are ft /ft in English 2 units and m /m for metric or SI. When used, AREA overrides (a) the surface area entered on the TYPE statement or (b) the area calculated from the dimensions of the tubes. A default area is calculated from dimensions. This is the fin height in inches for English units or millimeters for metric or SI. The default is 0.0625 inches in English units or 1.59 mm for metric or SI. This specifies the fin thickness in inches for English units, or millimeters for metric or SI. The default is 0.5 inch/NUMBER in English units or 12.7 mm/NUMBER for metric or SI. Figure 13.2-3 illustrates the fin root diameter of a single tube. The default is (OD-ROOT)/2 where OD is the tube outside diameter and ROOT is the outside diameter.

AREA

HEIGHT

THICKNESS

ROOT

Tube Nozzles (optional)

TNOZZLE ID(uflen)=inlet, outlet or NONE

The optional TNOZZLE statement defines the inside diameter of the inlet and outlet tube-side nozzles. ID This entry specifies the inside diameters of the tube-side inlet and outlet nozzles, respectively. Default dimensions are inches in English units and millimeters for metric or SI. The default is a calculated value based on fluid properties. This option indicates the absence of any tube-side nozzles, and all other entries are ignored. By default, the NONE option is turned off.

or NONE

Chapter 13.2

RIGOROUS HEAT EXCHANGER 565

Shell Configuration
The SHELL statement is required. The BAFFLE and SNOZZLE statements are optional.
SHELL FEED=sid, {sid, . . .},

V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid}, {ID(uflen)=value}, SERIES=1, PARALLEL=1, SEALS=0, MATERIAL=CS, or LABEL=text, DENSITY(udens)=0.0, {FOUL(ufoul)=value}, LAYER(uflen)=0.0, {HO(uhtco)=value}, HSCALE=1.0, {DPSHELL(upres)=value or DPUNIT(upres)=value}, DPSCALE=1.0, {METHOD=setid}

The SHELL statement defines various features and parameters on the shell side of the exchanger. The minimum required entries are the FEED and product (V, L, M ) keywords. Omit these entries when attaching the shell side of the exchanger to a distillation column (see below). FEED At least one feed stream label is required. All feeds are mixed adiabatically at the pressure of the lowest individual feed stream to determine the combined feed temperature. These keywords define the phase of each product stream: V for vapor, L for liquid, or M for mixed phase. If only one product is specified, the correct phase is determined and overrides the phase implied by V, L, or M. Valid combinations are V, or L, or V and L, or M. For water-hydrocarbon systems only, W may designate a decanted water stream. If not specified, decant water is included in the liquid product. When VLLE thermodynamics apply, W allows input of the stream label for the second liquid phase, normally aqueous. Refer to chapter 7 in the Thermodynamic Data Keyword Manual for a description of VLLE methods and usage. For systems with solids, the solids may be separated into a stream designated by S. If S is not given, all solids will leave the separator with the liquid phase stream.

V, L or M

Chapter 13.2

RIGOROUS HEAT EXCHANGER 566

MATERIAL or LABEL and DENSITY

Select a shell material from the list in Table 13.2-1. To specify an unlisted material and density, enter an eight-character label for the material; then supply a value using the DENSITY entry. The density of the shell material has default dimensions of lb/ft3 in English units and kg/m3 for metric or SI units. Built-in values are shown in Table 13.2-1 for each available MATERIAL. The value for carbon steel (CS) is the default. This is the inside diameter of the shell. Default dimensions are inches for English units or millimeters for metric or SI. The default is 23.0 inches (584.2 mm) for bare tubes and 15.0 inches (381.0 mm) for finned tubes. This is the number of identical shells in series for this service. The default is 1 shell. When using SERIES, both tube and shell side streams are considered to be piped in series. Asymmetric arrangements should be modeled as separate exchangers. Refer to Figure 13.2-4A.

ID

SERIES

Figure 13.2-4A Shells in Series and Parallel PARALLEL This is the number of identical shells in parallel for this service. The default is 1 shell. When using PARALLEL, both tube and shell side streams are considered to be piped in parallel. Asymmetric arrangements should be modeled as separate exchangers. Refer to Figure 13.2-4A..

Chapter 13.2

RIGOROUS HEAT EXCHANGER 567

SEALS

The number of pairs of sealing strips per cross-flow pass may be specified with this entry. Refer to Figure 13.2-4B. The default is zero.

Figure 13.2-4B Sealing Strips

FOUL

The shell-side thermal fouling resistance has no effect on 2 pressure drop. Default values are 0.002 ft -hr-F for English 2 2 units, 0.00041 m -hr-C/kcal for metric, and 0.00010 m -K/kW for SI. The thickness of the shell-side fouling layer has no effect on thermal resistance, but does affect pressure drop. Dimensional units are inches in English units or millimeters for metric or SI. The default value is zero. The shell-side film coefficient normally is not specified, since a value is calculated rigorously. Dimensional units are 2 2 Btu/hr-ft -F in English units, kcal/hr-m -C for metric, and kW2 m -K for SI. This multiplier adjusts the rigorously-calculated shell-side film transfer coefficient to better match actual plant performance data. The default is 1.0. DPSHELL is the shell-side pressure drop per shell. DPUNIT is the shell-side pressure drop per multi-shell unit. These

LAYER

HO

HSCALE

DPSHELL or

Chapter 13.2

RIGOROUS HEAT EXCHANGER 568

DPUNIT DPSCALE

entries are mutually exclusive. If neither is supplied, a value is computed rigorously. This multiplier adjusts the rigorously-calculated pressure drop to more closely match actual plant performance data. The default is 1.0. The thermodynamic method set used on the shell side of the exchanger may be selected with this entry. If missing, the shell side uses the default set.

METHOD

Shell Baffles (optional)

BAFFLE {SEGMENT=SINGLE} {NTIW}, or {SEGMENT=DOUBLE}, CUT=0.20 or NFAR=value, THICKNESS(INCH)=0.1875, {SHEET(uflen)=value}, {SPACING(uflen)=value, INSPACING(uflen)=value, OUTSPACING(uflen)=value}, or NONE

The BAFFLE statement defines various parameters relating to the exchanger baffles. All entries on it are optional. SEGMENT The number of segments (or cuts) for each baffle may be selected with this option. Valid entries are SINGLE or DOUBLE. The default is SINGLE.

NONE NTIW

Use of this option indicates absence of baffles, and all other entries are ignored. By default, NONE is turned off. This keyword selects the No-Tubes-In-Window option. It is not valid with double segmental baffles. The default assumes Tubes-InWindow construction. Baffle CUT is the ratio of the height of the window to the shell inside diameter (see Figure 13.2-5). NFAR is the net free area ratio, i.e., the net (without tubes) window area divided by the net cross-sectional area of the shell. Either entry may be entered as a percentage or as a fraction. For double segmental baffles, use the height of only one of the windows to compute CUT. In other words, for the same cut value, double-segmental baffles have an NFAR value that is twice the value of that for single-segmental baffles. See Table 13.2-2 for some typical values.

CUT or NFAR

Chapter 13.2

RIGOROUS HEAT EXCHANGER 569

Table 13.2-2 Baffle CUT and NFAR Equivalences CUT 0.1 0.2 0.25 0.34 0.50 Single-Segmental Baffles NFAR 0.05 0.14 0.20 0.30 0.50 Double-Segmental Baffles NFAR 0.10 0.28 0.40 0.60

Figure 13.2-5 Baffle Cut and NFAR

SPACING

This is the center-to-center spacing between each central baffle. Default dimensions are inches in English units and millimeters for metric or SI. The default is 0.2 ID (the shell inside diameter). Entering both INSPACING and OUTSPACING forces adjustment of the SPACING value to provide even spacing throughout the exchanger. INSPACING defines the center-to-center spacing between the tube-sheets and inlet baffles. OUTSPACING defines the center-to-center spacing between the tube-sheets and outlet baffles.

INSPACING OUTSPACING

When one or both of these entries are missing, the default logic is this: If the SPACING entry is used, inlet and/or outlet spacing is adjusted to fit. If SPACING is not used, the default is 5.00 inches (133.0 mm) for bare tubes, and 3.00 inches (88 mm) for finned tubes. Entering both

Chapter 13.2

RIGOROUS HEAT EXCHANGER 570

INSPACING and OUTSPACING adjusts the center-to-center spacing between central baffles to provide even spacing throughout the exchanger. In this case, any value supplied by the SPACING entry is ignored. THICKNESS SHEET This entry specifies the thickness of a single baffle. The default is 0.1875 inches (4.763 mm). The thickness of each of the two tube sheets in inches for English units or millimeters for metric or SI. A TEMA calculated value is the default.

Shell Nozzles (optional)

SNOZZLE TYPE=CONVENTIONAL, ID(uflen)=inlet, outlet, or TYPE=ANNULAR, ID(uflen)=inlet,outlet, LENGTH(uleng)=inlet, outlet, AREA(uarea)=inlet, outlet, CLEARANCE(uflen)=inlet, outlet, or NONE

The SNOZZLE statement defines the inside diameter of the inlet and outlet shellside nozzles. Various parameters for annular nozzles may be specified. All entries are optional. If not supplied, values are calculated as required.

Figure 13.2-6 Annular Distributor Design NONE This option indicates the absence of any shell-side nozzles, and all other entries are ignored. By default, NONE is turned off.

Chapter 13.2

RIGOROUS HEAT EXCHANGER 571

or TYPE ID

Valid options for nozzle type are CONVENTIONAL (default) or ANNULAR. Refer to Figure 13.2-6. ID allows specifying the inside diameter for inlet and outlet nozzles (dn in Figure 13.2-6). Default dimensions are inches in English units and millimeters for metric or SI. Default values are calculated based on fluid properties for conventional nozzles. For annular nozzles, LENGTH specifies the inlet and outlet annular passage lengths (Figure 13.2-6b). Default dimensions are inches for English units and millimeters for metric or SI.

LENGTH

Figure 13.2-6b Annular Distributor Passage Design AREA This entry defines the groove areas for inlet and outlet annular nozzles (n*Lg*W g in Figure 13.2-6b, where n is the number of grooves for inlet or outlet). Dimensions are square inches in English units and square millimeters for metric or SI. CLEARANCE CLEARANCE specifies the annular-shell wall clearances for inlet and outlet shell-side nozzles (a in Figure 13.2-6). Default dimensions are inches in English units and millimeters for metric or SI.

Chapter 13.2

RIGOROUS HEAT EXCHANGER 572

Attaching to a Distillation Column (optional)

ATTACH COLUMN=uid, TYPE=CONDENSER or TYPE=REBOILER or TYPE=PA, TRAY= tno or TYPE=SIDE, TRAY= tno, FTRAY=tno, PHASE=V or L, {RATE(umolrate)=value}

The ATTACH statement links one side of a heat exchanger to a tray in a distillation column to exchange heat between the vapor or liquid flow on a column tray and a process or utility stream. Either the TUBE or SHELL side of the exchanger may be attached not both. The program automatically determines the feeds and products of the attached side, and any feed or product declarations on an attached side of the heat exchanger are ignored. When attaching the TUBE side to a column, the TUBE statement should not include any feed or product entries (FEED, V, L, M, or W). If attaching the SHELL side to a column, the SHELL statement should not include any feed or product entries (FEED, V, L, M, or W). In all other respects, the TUBE or SHELL statement (appropriate to the attached side of the exchanger) may be used in a normal manner to define all other configuration parameters. To use the ATTACH option, COLUMN input data must declare a heater-cooler on the tray to which the exchanger is attached. An attached exchanger may invoke a special iterative procedure to enhance convergence, as described in Section 17.4. COLUMN TYPE This entry identifies the column to which the exchanger is attached. It is required. The TYPE entry designates the method of attachment. It is required. CONDENSER The exchanger models the column condenser. or REBOILER The exchanger models the column reboiler. or PA The exchanger models the heater-cooler of a pumparound attached to a column tray. The exchanger is attached to the tray designated by the TRAY entry. Condensers and reboilers modeled in the column with pumparounds (as with a thermosyphon reboiler) should use TYPE=PA here. or

Chapter 13.2

RIGOROUS HEAT EXCHANGER 573

SIDE

The exchanger models a side heater-cooler. The feed from the column tray must be one of (1) the vapor or liquid of the tray to which the exchanger is attached, (2) the vapor from the tray below the attached tray, or (3) the liquid from the tray above the attached tray.

TRAY FTRAY

This designates the tray used to attach the exchanger to the column. It is required when TYPE=PA or TYPE=SIDE. FTRAY indicates the column tray that supplies the feed to the exchanger. It is required when TYPE=SIDE; otherwise, it is not allowed. When the exchanger is attached to tray n of the column, FTRAY accepts values of n, n+1, or n-1, indicating that the feed is taken from the attached tray (n), the tray below the attached tray (n+1), or the tray above the attached tray (n-1). This specifies the phase of the tray fluid used as feed to the exchanger. It is required when TYPE=SIDE; otherwise, it is invalid. Valid options are V (vapor) or L (liquid). For attached tray n, if FTRAY= n+1, PHASE must be V; if FTRAY= n-1, PHASE must be L. This optional entry is available only when TYPE=SIDE. It specifies the rate of the feed from the tray to the heat exchanger. The default basis is moles. If omitted, the total vapor or liquid tray rate is used. If the specified value exceeds the rate available from the tray, the total rate of the specified phase is used.

PHASE

RATE

The duty of the heater-cooler may be determined by the column, in which case no performance specification should appear in the heat exchanger input. Alternatively, the duty may be determined from a specification on the heat exchanger. In the latter case, heater-cooler duty in the column cannot be a specification variable. Practically speaking, column convergence is considerably enhanced when the column calculates the duty, and no performance specification appears for the heat exchanger.

Calculation Options (optional)

The TYPE, HXCALC, OPERATION, and PRINT statements are optional.
TYPE TEMA=AES, AREA(uarea)=1000, ORIENTATION=HORIZONTAL or VERTICAL, FLOW=COUNTERCURRENT, or COCURRENT, {UESTIMATE(uhtco)=value}, USCALE=1.0

Chapter 13.2

RIGOROUS HEAT EXCHANGER 574

This statement defines items general to the heat exchanger. All entries are optional.

Figure 13.2-7 TEMA Designation

TEMA

This entry designates the TEMA type, as defined by The Standard of Tubular Exchanger Manufactures Association,

Chapter 13.2

RIGOROUS HEAT EXCHANGER 575

Sixth Edition, 1978. A three or four alphabetic character code designates the front end head type, the shell type, and the rear end head type, respectively. Refer to Figure 13.2-7. For J-type (divided flow) shells, enter J1 (or J) for a one inlet - two outlet nozzle arrangement; enter J2 for a two inlet and one outlet nozzle arrangement. The default is TEMA=AES, where: A = Front end head with channel and removable cover. E = One pass shell. S = Rear end floating head with backing device.

ORIENTATION FLOW

The physical orientation of the exchanger. Allowable entries are VERTICAL or HORIZONTAL (the default). FLOW specifies the direction of fluid flow. Allowable entries are COUNTERCURRENT (the default) or COCURRENT. The effective area per shell is the total area on the outside diameter of the tubes, minus the area covered by the thickness of the tubesheets. For finned tubes, this value also includes the total finned surface area. If sufficient information is given elsewhere in the input to determine tube count and tube OD, AREA is calculated. 2 Otherwise, the default is 1000 ft in English units (92.9 m2 for metric or SI). UESTIMATE is the initial estimate for U-value, in heat 2 transfer dimensions. The default is 50 Btu/hr-ft -F in 2 English units, 244.1 Kcal/hr-m -C for metric, or 1021.9 2 kJ/hr-m -K for SI. A multiplier applied to the rigorously computed U-value. USCALE scales the model to match actual plant performance data. The dimensionless default is 1.0.

AREA

UESTIMATE

USCALE

Simulation Calculation Options

HXCALC DPSMETHOD=BELL or STREAM, DPTMETHOD=BBM or HEX5, HTCMETHOD=CHEN or HEX5, MODEL=HTRI or SIMSCI,HOTSIDE = SHELL or TUBE This statement allows selection of options used in the calculation procedure. If used, the DPSMETHOD entry is required.

Chapter 13.2

RIGOROUS HEAT EXCHANGER 576

DPSMETHOD

Shellside pressure drop prediction method. Options include: BELL STREAM Selects the Bell-Delaware method of pressure drop prediction. Selects the stream analysis technique of Wills and Johnston (1). Refer to the PRO/II Reference Manual for more information.

Reference: (1) Wills, M.J.N., and Johnston, D., A New and Accurate Hand Calculation Method for Shellside Pressure Drop and Flow Distribution, presented at the 22nd Heat Transfer Conference and Exhibition, Niagara Falls, N.Y., 1984. DPTMETHOD BBM Tube side pressure drop prediction method. Options include: Selects the method of Beggs-Brill-Moody. This is the default generally used by PRO/II software. Computes overall pressure drop ias the sum of dPs in tubes plus pressure drops in return bends.

HEX5

See Pressure drop Calculations in Volume 2 of the PRO/II Reference Manual. HTCMETHOD Selects a method for evaluating the heat transfer coefficients. Available options are: CHEN Selects the Modified Chen method, which is the default generally used by PRO/II software. HEX5 An older correlation still maintained for backward compatability. Modified Chen is preferred. See Heat Transfer Correlations in Volume 2 of the PRO/II Reference Manual. MODEL SIMSCI HTRI This entry specifies the model that performs the simulation. Selects the (default) internal PRO/II model. Calls the external XIST simulation model. This option requires a current user license from HTRI. For the HTRI model only, this specifies the side having hot fluid. Allowable entries are SHELL (the default) or TUBE. Based on this, the shell side and tube side process data are transferred to HTRIs hot side and cold side.

HOTSIDE

Chapter 13.2

RIGOROUS HEAT EXCHANGER 577

Operating Specifications
OPERATION DUTY(uduty)=value or STEMP(utemp)=value or TTEMP(utemp)=value

This statement allows specifying the duty, shell-side outlet temperature, or tubeside outlet temperature. This results in a fixed duty transfer between the two sides of the exchanger. Rigorous rating calculations determine and report the area required to achieve the specified duty, assuming the fouling factor remains constant. The results report includes the overall fouling factor required when assuming constant area. This is useful in reconciling results with actual plant data. Product stream states are determined by fixed enthalpy flashes at the specified duty. When the OPERATION statement is missing, duty is calculated rigorously. HXSPEC is an alias for OPERATION. DUTY or STEMP or TTEMP Heat exchanger duty in millions of energy units. Outlet temperature of shell-side product stream. Outlet temperature of tube-side product stream.

Output Report Options

PRINT {EXTENDED, ZONES} The PRINT statement allows selection of various additional output reports. The default printout contains limited process stream information and a minimal summary of exchanger results, including a TEMA data sheet. EXTENDED The EXTENDED option provides additional detailed information about stream properties, heat exchanger configuration, and hydrodynamics. None of this data appears in the default report. The ZONES option displays the phase and zone boundaries used to calculate the duty-averaged logmean-temperature difference (LMTD). The number of zones cannot be specified.

ZONES

Zone analysis will not be performed unless a stream changes phase.

External Data Files (optional)

DATA FILE = file_name This entry specifies a file that contains input data for an HTRI simulation. FILE

file_name includes the full path to the file. It also includes the name suffix that idsentifies the file type.

Chapter 13.2

RIGOROUS HEAT EXCHANGER 578

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>}

Valid <param> entries are TTEMP, STEMP, or DUTY. Table 10.3-3C lists all input parameters that may be defined relative to any available stream/tray property (Tables 10.3-2 A-B) or unit parameter (Tables 10.3-3 A-H). Examples are given at the end of this section. Refer to Section 10.5 for a discussion of the DEFINE construct.

Thermodynamic Set Selection (optional)

METHOD SET=setid

This statement is optional. Any indicated thermodynamics methods set applies to both the shell and tube sides of the exchanger. It may be overridden by using the METHOD entries on the SHELL and TUBE statements.

Examples
E13.2-1: AES Heat Exchanger Rating
Model an AES type heat exchanger having cold stream CLD1 feeding the shell side, and hot stream HOT1 entering the tube side. The 23.25 inch inside diameter shell has 13.25 inch diameter nozzles. Space the single segmented baffles 17.6 inches apart with a cut of 25.5%. The 499 carbon steel tubes have an outside diameter of 0.75 inches, walls that are 0.049 inches thick, and a length of 11.73 feet. The tubes are oriented at 30 degrees with respect to shellside flow on a pitch of 0.9375 inches. Print the extended set of hydrodynamic properties in addition to the usual summary and TEMA specification sheet.
HXRIG UID=HXR1, NAME=STEX TYPE TEMA=AES SHELL FEED=CLD1, M=CLD2, ID=23.25 BAFFLE SPACING=17.6, CUT=25.5, SEGMENT=SINGLE SNOZZLE ID=13.25, 13.25 TUBES FEED=HOT1, M=HOT2, OD=0.75, THICKNESS=0.049, & LENGTH=11.73, PATTERN=30, PITCH=0.9375, & NUMBER=499, MATERIAL=CS PRINT EXTENDED

Chapter 13.2

RIGOROUS HEAT EXCHANGER 579

E13.2-2: AJS Heat Exchanger with Calculated Fouling Factor

Use a horizontal AJS type exchanger to condense stream 1 on the shell side, with stream 100 on the tube side. There are two tube passes of 16 foot long carbon steel tubes oriented at 90 degrees to the shell-side flow. The inside diameter of each of the 448 tubes is 0.62 inches, and the outside diameter is 2 0.75 inches on a pitch of one inch. The tube-side fouling factor is 0.0015 ft -hrF/Btu, with a thermal conductivity of 32 Btu/hr-ft-F. The tube-side nozzles are 6 inches. The carbon-moly steel shell has an I.D. of 27.7 inches, an effective area 2 of 1367 ft2, and a fouling factor of 0.001 ft -hr-F/Btu. The baffle cut is 0.25, with baffles spaced every 11.6 inches. The shell-side inlet nozzle is 6 inches, while the outlet nozzle is 4 inches. Specify a duty of 3.5 million Btu to obtain a calculated value of the fouling factor. Use the default thermodynamics methods set for the tube side, and set TMS1 for the shell side. Report the extended set of hydrodynamics properties and a zones summary, in addition to the normal summary and TEMA specification sheet.
HXRIG UID=E01, NAME=CONDEN TYPE TEMA=AJS, AREA=1367, ORIENTATION=HORIZONTAL TUBE FEED=100, M=101, PASS=2, MATERIAL=CS, & LENGTH=16, PATTERN=90, ID=0.62, OD=0.75, & PITCH=1, NUMBER=448, CONDUCTIVITY=32, FOUL=0.0015 TNOZ ID=6,6 SHELL FEED=1, M=11, SERIES=1, MATERIAL=CMS, & FOUL=0.001, ID=27.7, METHOD=TMS1 BAFFLE CUT=0.25, SPACING=11.6 SNOZZLE ID=6,4 OPERATION DUTY (BTU/H)=3.5 PRINT EXTEND, ZONES

Chapter 13.2

RIGOROUS HEAT EXCHANGER 580

E13.2-3: Column condenser simulated with the ATTACH option

Simulate the condenser of column C01 using the attach option, allowing the condenser to be modeled as a rigorous shell and tube heat exchanger. For this example exchanger E01, in example 2, is used with all the same geometry and mechanical details. Note the internal column stream (vapor from tray 2) is being condensed on the shell side. This is evident on the SHELL statement which has no feed and product information specified. The ATTACH statement has been added and all the mechanical data for the shell side remain on the SHELL statement.
COLUMN UID=C01 COND TYPE=PARTIAL ... HXRIG UID=E01, NAME=CONDEN TYPE TEMA=AJS, AREA=1367, ORIENTATION=HORI TUBE FEED=100, M=101, PASS=2, MATERIAL=CS, & LENGTH=16, PATT=90, ID=0.62, OD=0.75, & PITCH=1, NUMB=448, COND=32, FOUL=0.0015 TNOZ ID=6,6 SHELL SERIES=1, MATERIAL=CMS, & FOUL=0.001, ID=27.7, METHOD=TMS1 ATTACH COLUMN=C01, TYPE=COND BAFFLE CUT=0.25, SPACING=11.6 SNOZ ID=6,4 OPERATION DUTY (BTU/H)=3.5 PRINT EXTEND, ZONES

Chapter 13.2

RIGOROUS HEAT EXCHANGER 581

13.3 LNG Heat Exchanger

Keyword Summary Unit Identification (required)
LNGHX UID=uid, {NAME=text}, {ZONES (CALCULATION or OUTPUT)=5}

Specifying Performance (optional)

OPERATION HLEAK(ufrac)=value

Defining Hot and Cold Cells (required)

At least one HOT and one COLD cell are required. HOT FEED=sid, {sid, . . .}, V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid}, {DUTY(uduty)=value or TEMP(utemp)=value}, {NUMBER=idno, CELL=text}, DP(upres)=0.0, {METHOD=setid} COLD FEED=sid, {sid, ... },

V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid}, {DUTY(uduty)=value or TEMP(utemp)=value}, {NUMBER=idno, CELL=text}, DP(upres)=0.0, {METHOD=setid}

{ } entries are optional values given are defaults

Chapter 13.3

( ) keyword qualifiers underlined keywords are default.

LNG HEAT EXCHANGER 583

Plotting Results (optional)

PLOT {QT},{QUA},{TDT},{QDT},{DTUA}, {TQ}, {ALL}

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>} Valid <param> entries are listed in Table 13.3-1.

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
LNG heat exchanger simulates the exchange of heat between any number of hot and cold streams. The exchanger is divided into cells representing individual cross-flow elements. HOT cells give up heat, while COLD cells absorb heat. Each cell can mix multiple feed streams to form a combined feed at the lowest individual feed pressure to that cell. Streams may be separated into vapor and liquid products at the outlet of the cell. All but one cell may include a specification of either the outlet temperature or the duty. However, at least one cell must remain unspecified. The products of all unspecified cells exit the exchanger at a single temperature that satisfies the overall energy balance. The default calculational mode performs an overall energy balance and checks for temperature crossover only at the outlet. It does not consider exchanger configuration and makes no attempt to check for internal pinch conditions or temperature crossovers. The optional zone analysis identifies and issues warnings for all internal temperature crossovers and pinch points. It produces a table showing the inlet and outlet temperatures, duty, weighted LMTD, and weighted UA value for every zone in each cell. Zone analysis also allows a CONTROLLER to satisfy a minimum internal temperature approach (MITA), UA, or zoned meantemperature-difference (MTD) specification on the exchanger.

{ } entries are optional values given are defaults

Chapter 13.3

( ) keyword qualifiers underlined keywords are default.

LNG HEAT EXCHANGER 584

Input Description Unit Identification (required)

LNGHX UID=uid, {NAME=text}, {ZONES (CALCULATION or OUTPUT)=5}

The LNGHX statement must be the first statement of each LNG heat exchanger module. The UID and NAME entries are general to all unit operations, as described in Section 10.2. A description of the ZONES entry appears below. ZONES When requested, the ZONES option divides each cell of the exchanger into zones of equal enthalpy change. Five zones in each cell are used by default, but the user may specify any number. For example, an LNGHX with five cells and five requested zones has a minimum of 25 zones total and more, if any phase changes are detected. Requesting more than ten zones per cell seldom enhances the accuracy of the results and requires excessive computational time. Automatic zone generation ensures that no single zone accounts for more that 20 percent of the total duty of any cell. Automatic creation of additional zones always locates all phase change points on zone boundaries, and warning messages indicate any temperature crossovers. The option to perform zone analysis at output time reduces computational overhead when the exchanger is embedded in a calculational loop. However, MITA, UA, and zoned MTD specifications (available via the CONTROLLER) require zone analysis at calculation time to reach a solution. Otherwise, zone analysis is optional and not performed unless requested.

CALC

This (default) qualifier executes zone analysis during solution of OUTPUT the heat exchanger module. It is required for a MITA, UA, or zoned MTD specification (via a CONTROLLER); otherwise, it is optional. This qualifier requests zone analysis during output generation only. It is invalid for a MITA, UA, or zoned MTD specification.

Chapter 13.3

LNG HEAT EXCHANGER 585

Specifying Performance (optional)

OPERATION HLEAK(ufrac)=value

The LNG Heat Exchanger model supports a heat leak option. The heat leak is specified as a fraction or percentage of the total duty of all the hot-side cells. A positive value represents heat leaked into the hot-side cells from the surroundings. Conversely, a negative value represents heat leaked out of the hot-side cells to the external environment. The heat leak is not applied directly to cells that do not have a performance specification, since the duties of such cells are varied to accomplish the overall exchange heat balance. The heat leak is intended to be a small but significant contributor to the overall exchanger duty, and as such should be limited to a small fraction of the total duty. It is fully integrated into all the zone analysis calculations as well. The OPERATION statement specifies the desired value of the heat leak parameter. The keyword HLEAK is required to activate the heat leak option.

unit

This qualifier is optional. It is used to declare the basis upon which numerical value of the heat leak is specified. Available options are: FRAC Indicates the heat leak is supplied as a fraction of total hot-cell duty. This is the default basis when no qualifier is specified. Indicates the heat leak is supplied as a percentage of total hot-cell duty.

PCT value

This is the amount of heat leaked. Depending upon the absence or presence of the PCT qualifier (see FRAC above), it is expressed either as a fraction or a percentage of the total duty of all hot cells that have performance specifications. A positive value indicates heat leaks into the hot cells; a negative value leaks heat out of the hot cells to the environment. In all cases, regardless of the basis for input, the value is constrained to the range -0.5 < Value < +0.5 after it is converted to a fractional basis.

Chapter 13.3

LNG HEAT EXCHANGER 586

Defining Hot and Cold Cells (required)

HOT FEED=sid, {sid, . . .}, or COLD V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid}, {DUTY(uduty)=value or TEMP(utemp)=value}, {NUMBER=idno, CELL=text}, DP(upres)=0.0, {METHOD=setid}

Each LNG heat exchanger requires at least one HOT and one COLD statement. An unlimited number of HOT and COLD statements may be used. Each HOT or COLD statement must declare at least one feed and one product stream. Optionally, the user may specify either the duty or the outlet temperature of each cell, but at least one cell must remain unspecified. All other entries are optional. HOT or COLD FEED One of these two entries must appear as the first entry on a statement defining a single cell. A HOT cell loses energy (cools down), while a COLD cell gains energy (heats up). This entry is required to declare at least one feed stream to the cell. The number of allowed feeds is unlimited. Multiple feeds are combined by an adiabatic flash at the pressure of the feed stream having the lowest pressure. These entries are required to declare the cell product streams. Usage is the same as on the PRODUCT statement described in Section 10.2. Valid combinations are V, or L, or V and L, or M. In water-hydrocarbon systems only, the W entry specifies a second liquid-phase product containing decanted free water. If this entry is missing, the water is included with the liquid product. Rigorous modeling of two liquid phases (for product splitting only) is possible by specifying VLLE thermodynamics on any cell of the exchanger. Refer to Section 10.2 for a description of how VLLE methods change the significance of the L and W product entries. For systems with solids, the solids may be separated into a stream designated by S. If S is not given, all solids will leave the separator with the liquid phase stream. DUTY specifies the total duty of the cell in millions of energy units per time unit, resulting in the calculation of the cell outlet temperature. TEMP specifies the cell outlet temperature, resulting in calculation of the cell duty. One of these entries may appear on each HOT or COLD statement; however, at least one cell must

V, L, or M W

DUTY or TEMP

Chapter 13.3

LNG HEAT EXCHANGER 587

NUMBER

remain unspecified, and cannot include either entry. The products of all unspecified cells exit the exchanger at a common temperature computed to satisfy the overall energy balance. The NUMBER entry is required to identify any cell referenced by another module (such as a CALCULATOR or CONTROLLER). Otherwise, it is optional. Unnumbered cells are assigned the first available value. Two cells cannot have the same idno. idno A unique number identifying the cell. In an LNG exchanger having N cells (i.e., HOT + COLD = N), idno may be any integer value between 1 and N. For example, the following LNGHX has four cells: LNGHX UID=EX1 HOT CELL=HC1, NUMBER=3, . . . HOT CELL=HC2, NUMBER=1, . . . COLD CELL=CC1, . . . COLD CELL=CC2, . . . Cell HC1 is assigned cell number 3, and cell HC2 is assigned cell number 1. By default, cell CC1 becomes cell number 2, and cell CC2 becomes cell number 4. The value of idno for each cell is unique in the range between 1 and 4 (N = 4 for a 4 cell exchanger). A CONTROLLER could refer to cells HC1 and HC2 as cells 3 and 1, respectively, since they have explicitly assigned cell numbers. Accessing cells CC1 and CC2 can be confusing since they lack specifically assigned cell numbers.

CELL

The optional CELL entry supplies a name that identifies the cell in output reports. The name is a text string containing up to 12 alphanumeric characters. If a name is not supplied, PRO/II software will provide a default name CELL<cellnumber>. This specifies an optional pressure drop through the cell. The default is no pressure drop (DP=0.0). When two or more thermodynamic methods are present in the THERMODYNAMIC section of input, this entry allows selection of the method applied to this cell. If the METHOD entry is missing, the default set is used. Each cell may request a different method set.

DP METHO D

Chapter 13.3

LNG HEAT EXCHANGER 588

Plotting Results (optional)

PLOT {QT},{QUA},{TDT},{QDT},{DTUA}, {TQ}, {ALL}

The statement may be used to generate plots of the composite hot and cold streams for the properties listed below. KEYWORD QT QUA TDT QDT DTUA TQ X axis Duty Duty T Duty DT T Y axis T UA DT DT UA Duty

where T, DT, Q, UA represent temperature, temperature difference, total heat duty and Q/DT, respectively. Multiple entries may be given to generate multiple plots. If no entries are given after the keyword PLOT, the defaults are to plot QT, QUA, and TDT. ALL Presence of this keyword results in plots of all composite hot and cold streams.

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <prop>, {<op>, <ref>}

Table 13.3-1 lists LNG heat exchanger parameters valid as <param> entries on DEFINE statements. Properties of individual cells require the cell number as a qualifier (in parentheses) to the <param> keyword. Refer to Section 10.5 for a description of the DEFINE statement.
Table 13.3-1 Entries Allowed on DEFINE Statements Keyword DUTY(i) TEMP(i) DP(i) Description Duty of cell number i in millions of energy units per time unit Outlet temperature of cell i Pressure drop of cell i

Chapter 13.3

LNG HEAT EXCHANGER 589

Thermodynamic Set Selection (optional)

METHOD SET=setid

The METHOD statement allows selection of a single thermodynamic method set when two or more sets appear in the Thermodynamic Data section of input. The selected set applies to all cells in the LNG heat exchanger. Use the METHOD entries on the HOT and COLD statements to specify different method sets for each cell. Refer to Section 10.2 for information about defining and selecting thermodynamic sets.

Examples
E13.3-1: Specifying cell duty and outlet temperatures Use an LNG heat exchanger to cool stream 1 to -50 F, stream 3 to -60 F, and remove 0.1 million Btu of heat from stream 2. Configure the exchanger such that cooling streams C1 and C2 emerge at the same temperature, determined by overall heat balance. A 1 psi pressure drop applies to each cell.
LNGHX UID= LNG1 HOT FEED= 1, V= V1, L= L1, DP(PSI)=1.0, TEMP(F)= -50 HOT FEED= 2, V= V2, L= L2, DP(PSI)= 1.0, DUTY(BTU/H)= 0.1 HOT FEED= 3, V= V3, L=L3, DP(PSI)=1.0, TEMP(F)= -60.0 COLD FEED=C1, V= V4, L= L4, DP(PSI)= 1.0 COLD FEED= C2, L= L5, DP(PSI)=1.0

E13.3-2: Using DEFINE statements to make cell specifications Using the exchanger of example 13.3-1, set the outlet temperature of stream FA to the temperature of stream R1, and set the duty of stream FB to 1.1 times greater than the duty of cell 4 of LNG exchanger REF1.
LNGHX UID= LNG2 HOT FEED= FA, V= V1, L= L1, DP(PSI)= 1.0, CELL= 1 HOT FEED= FB, V= V2, L=L2, DP= 1, CELL= 2 HOT FEED= 3, V= V3, L= L3, DP(PSI)= 1., TEMP(F)= -60.0 COLD FEED= C1, V= V4, L= L4, DP(PSI)= 1 COLD FEED= C2, L= L5, DP(PSI)= 1 DEFINE TEMP(1) AS STREAM= R1, TEMP DEFINE DUTY(2) AS LNGHX= REF1, DUTY(4), & RATIO= 1.1

Chapter 13.3

LNG HEAT EXCHANGER 590

E13.3-3: MITA specification using a CONTROLLER Use a controller to vary the hot side temperature specification to achieve a ten degree minimum internal temperature approach. Initially, estimate the product temperature of hot stream 4 at -140 F. Limit the solution to the range between 155 and -130 F, with a (second) estimate for the answer of -143F. Assume cooling streams 7, 8, and 9 all exit the exchanger at the same computed temperature. This MITA specification requires a zone analysis at calculation time. Using the default of five zones per cell results in at least 20 total zones (5 zones/cell 4 cells = 20 zones). More zones result if any phase changes are detected.
LNGHX UID= LNG3, ZONES HOT FEED= 4, L= 4L, TEMP(F)= -140 COLD FEED= 7, V= 7V COLD FEED= 8, V= P8V COLD FEED= 9, V= V9 $ $ CONTROLLER VARIES TEMP OF CELL 1 TO MEET MITA SPEC $ CONTROL UID= CTL1 SPEC LNGHX= LNG3, MITA, VALUE= 10, ATOL= 1.0 VARY LNGHX= LNG3, TEMP(1), EST2= -143, MINI= -155, MAXI= -130

Chapter 13.3

LNG HEAT EXCHANGER 591

This page is intentionally left blank.

Chapter 13.3

LNG HEAT EXCHANGER 592

13.4 AIR COOLED Heat Exchanger

Keyword Summary Unit Identifier (required)
AIRCOOLHX UID=uid {NAME=text}

Feeds and Products (required)

SIDE(1 or TUBE) FEED=sid {,sid}, M=sid {,sid}, METH =setid SIDE(2 or AIR) FEED=sid {,sid}, M=sid {,sid}, METH=setid

Parameters (required)
INT (index or id) value1, value2,.value33 PAR(index or id) value1, value2,.value68

General Information
Air Cooled Heat Exchanger (ACE) is the heat transfer equipment, which uses air as the cooling fluid. Air cooled heat exchangers are used in many process industries, especially Petrochemical industries. Air-cooled heat Exchangers have two sides, one is the tube side, which is the process side and the other one is shell side, which is the airside. Air is supplied to the unit operation using fans. These fans can be placed at the bottom or top of the unit operation. If the fan is situated at the top then it is called induced draft type and if it is at the bottom of the ACE then it is forced draft type arrangement.

Input Description
Unit Identifier (required)
AIRCOOLHX UID=uid {NAME=text}

Feeds and Products (required)

SIDE(1 or TUBE) FEED=sid {,sid}, M=sid {,sid}, METH =setid SIDE(2 or AIR) FEED=sid {,sid}, M=sid {,sid}, METH=setid

Either the index (1) or id (TUBE) can be used to identify the tube side. Similarly the air side can be identified with either the index (2) or the id (AIR).

{ } entries are optional values given are defaults

Chapter 13.4

( ) keyword qualifiers underlined keywords are default.

AIR COOLED HEAT EXCHANGER 593

Parameters (required)
INT(index or id) value1, value2,.value33 PAR(index or id) value1, value2,.value68

The following table lists the integer (INT) values and their description.

Table 13.4-1 Integer Parameters

Index 1 2 3 4 ID IfDesign IfHotAir IfCoCurrent iBWG Description 0 rating mode (default) 1 design mode. 0 tube side hot (default) 1 air side hot 0 countercurrent flow(default) 1 cocurrent flow Tube thickness defined by Birmingham Wire Gauge (BWG) value. The allowed range is 9 <= iBWG <= 18 5 6 7 iTubeSchedule nTubes nTubePass Schedule thickness. Requires a PAR(TubeNPS) entry. Number of tubes per bundle (rating only) Number of tube passes per bundle The allowed range is 1 <= nTubePass <= 16 8 9 10 nTubePassMin nTubePassMax iPattern Minimum tube passes per bundle (design only) Maximum tube passes per bundle (design only) Tube layout pattern 0 inline (default) 1 staggered Number of tube rows per bundle (rating only) Minimum number of tube rows per bundle (design only) Maximum number of tube rows per bundle (design only) Tube material code. See Table 13.4.3 for entries. Default is 1 (carbon steel). Number of bundles in series (default = 1) Number of bundles in parallel per bay (default = 1) ( ) keyword qualifiers underlined keywords are default.
AIR COOLED HEAT EXCHANGER 594

11 12 13 14 15 16

nTubeRow nTubeRowMin nTubeRowMax TubeMaterial nBunSeries NBunParallel

{ } entries are optional values given are defaults

Chapter 13.4

Table 13.4-1 Integer Parameters

Index 18 19 20 21 22 ID FinMaterial nBayParallel MinBayParallel MaxBayParallel iDraft Description Fin material code. See Table 13.4.3 for entries. Default is 20 (Aluminium1060 H14). Number of bays in parallel (rating only). Minimum bays in parallel (default =1, design only). Maximum bays in parallel (default =10, design only). Draft type: 0 forced, fan below the tube bundle (default) 1 induced, fan above the tube bundle Number of fans per bay (rating only). If no value is entered, PRO/II software calculates the number of fans per bay to satisfy the specified fan diameter. Nozzles present switch: 0 no nozzles 1 nozzles are present (default) Number of tube inlet nozzles (default = 1) Number of tube outlet nozzles (default = 1) Specification type: 0 Tube side temperature 1 Air side temperature 2 Tube side liquid fraction 3 Overall duty 4 HOCI (hot outlet cold inlet approach) 5 Hot side temperature drop 6 HICO (hot inlet cold outlet approach) 7 Cold side temperature gain 8 None (rating only) Standard TEMA datasheet printout flag: 0 No TEMA datasheet in output report 1 TEMA datasheet in output report (default) Extended TEMA datasheet printout flag. Provided additional exchanger and process stream details: 0 No extended TEMA datasheet in output report 1 Extended TEMA datasheet in output report (default)

23

nFan

24

NozType

25 26 27

nNozIn nNozOut SpecType

30

iPrStdTema

31

iPrExtTema

Chapter 13.4

AIR COOLED HEAT EXCHANGER 595

Table 13.4-1 Integer Parameters

Index 32 ID iPrZone Description Zones analysis report flag: 0 Zones printout is suppressed 1 Zones printout is included in output report (default) Provides iterative information to track the design progress: 0 No iterative printout (default) 1 Iterative output included in output report. Integer elements 34-66 are used exclusively by PRO/II software and are not available for either input or output reporting.

33

iPrMonitor

34-66

N/A

In the keyword file, the integer after INT or PAR implies that the input begins from that parameter number. For example, if the first two INT parameters are blank, the keyword would be INT(3) 2, 10, 1, 0,, where 2 is the entry for the third INT parameter. Integers without values can be delimited with additional commas. For example: INT(1) 2, 1 , , , 2, 1, 0, ,1,... Following are the PAR values and their description. Table 13.4-2 Real Number Parameters Index ID AreaTotal 1 Description Effective area per bundle. This area covered by the tube sheets and baffles is subtracted from the outside area of the tubes. Includes the fin area if fins are present. (rating only) Minimum area per bundle (design only) Maximum area per bundle (design only) Overall U-value estimate per unit of area. The Overall U-value scaling factor applied to all heat transfer coefficients. This scale factor is applied in addition to the individual film coefficient scale factors. (default = 1.0) Tube length (rating only)

2 3 4

AreaMin AreaMax Uestimate Uscale

TubeLength

Chapter 13.4

AIR COOLED HEAT EXCHANGER 596

Table 13.4-2 Real Number Parameters Index 7 8 ID TubeLenMin TubeLenMax Description Minimum tube length (default = 24 ft, design only) Maximum tube length (default = 40 ft, design only) allowed for the design. TubeLenInc Tube length increments used in design (default = 2 ft). PRO/II software uses the maximum length to initiate the design and reduces the length by the increment specified if the tube side pressure drop and velocity specifications cannot be met at the minimum number of passes TubeID 10 11 12 13 TubeOD TubeThick TubeNPS TransPitch 14 Inside tube diameter (fine length units). If not specified, this value is automatically computed from the outside diameter and thickness or BWG entries. Outside tube diameter (fine length units). Tube wall thickness (fine length units). Tube Nominal Pipe Size (NPS). Requires a Pipe Schedule entry INT(iTubeSchedule). The tube transverse pitch, which is the center-tocenter distance between the tubes in the direction normal to air flow. By default this value is set to 1.25 times the tube diameter for bare tubes or 1.25 times the fin OD for finned tubes (fine length units). This entry specifies the Tube longitudinal pitch, which is the center-to-center distance between tubes in direction parallel to air flow. By default this value is set to 1.25 times the tube diameter for bare tubes or 1.25 times the fin OD for finned tubes (fine length units). Tube material thermal conductivity. Defaults to the thermal conductivity of the tube material. Tube fouling factor. (Default = 0.002 hr-ft -F/BTU). Tube fouling layer thickness. (Default = 0.0) Tube film coefficient. Overrides the calculated value. Scaling factor applied to calculated tube film coefficient.
2

LongPitch 15

16 17 18 19 20

TubeTCond TubeFoul TubeLayer TubefilmCoef TubefilmScale

Chapter 13.4

AIR COOLED HEAT EXCHANGER 597

Table 13.4-2 Real Number Parameters Index 21 22 24 ID dPBundle nFins dPUnit dPUnitMin 25 Description Pressure drop per bundle. Overrides calculated value. (rating only). Number of fins per unit length. Required if fins are enabled. Pressure drop per service. Overrides calculated value. (rating only). Minimum tube pressure drop per bundle (design only) PRO/II software calculates the average between the minimum and maximum values to use as the target pressure drop in obtaining a suitable tube bundle. dPUnitMax TubeVeloMin TubeVeloMax dPTubeScale FinThick FinHeight 31 Maximum tube pressure drop per bundle (design only) Minimum tube-side velocity (design only). Maximum tubeside velocity (design only). Tube pressure drop scaling factor (default = 1.0). Fin thickness (default = 0.016928 in) Fin height above the root. Alternatively, PRO/II software calculates the height if you specify both the root outside diameter and tube outside diameter. UFinArea FinEff FinTCond 34 Fin area per unit of length of the tube. If supplied, overrides calculated area based on fin geometry. Fin heat transfer efficiency. The value should be between 0 and 100 percent (default = 100) Fin material thermal conductivity. This defaults to the specified material conductivity which, if not specified is code 20 (Aluminium1060 H14) which has thermal conductivity of 128.3 Btu/hr-ft-F Fin bond resistance between the exchanger fins and the tube outer diameter.

26 27 28 29 30

32 33

35

FinBondResist

Chapter 13.4

AIR COOLED HEAT EXCHANGER 598

Table 13.4-2 Real Number Parameters Index ID BundleWidth Description For rating, the tube bundle width. If no value is entered, the bundle width is calculated using the following formula: Width = (Tubes/Row) * (Transverse Pitch) For design, this entry represents the bay width as only one bundle is designed in each bay. 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 58 BundleWidthMin Minimum bundle width (design only).

36

BundleWidthMax Maximum bundle width (design only). BundleLength AFoulResist AFoulLayer AFilmCoef AFilmScale AdPBun AdPBunMin AdPBunMax AdPBunScale AveloMin AveloMax FanDiam FanEff FanPower NozInID NozOutID TTempSpec ATempSpec DutySpec Bundle length (rating only). Airside fouling resistance. Airside fouling layer thickness. Airside film coefficient. Airside film coefficient scaling factor (default = 1) Airside pressure drop per bundle (rating only) Minimum airside pressure drop per bundle (design only) Maximum airside pressure drop per bundle (design only). Airside pressure drop scaling factor (default = 1) Minimum airside face velocity (design only). Minimum airside face velocity (design only). Fan diameter (rating only). The combined fan and motor efficiency (default = 100%). This entry specifies the fan power. Tubeside nozzle inlet inside diameter. Tubeside nozzle outlet inside diameter. Tubeside outlet temperature specification. Airside outlet temperature specification Overall duty specification.

Chapter 13.4

AIR COOLED HEAT EXCHANGER 599

Table 13.4-2 Real Number Parameters Index 59 60 61 62 68 ID HOCISpec COCISpec HIHOSpec HICOSpec TLFracSpec Description Hot outlet cold inlet temperature approach specification. Cold side temperature gain specification. Hot side temperature drop specification. Hot inlet cold outlet temperature approach specification. This entry specifies the tube side Liquid Fraction.

Table 13.4-3 Material of Construction MATERIAL Entry

1 2 3 4 5

DENSITY Label
CARB STL CARB MLY CHRM MLY LOW CHRM MED CHRM STR CHRM 304 S.S. 310 S.S. 316 S.S. 321 S.S. A1060H14 A1100 AN A3003H14

CONDUCTIVITY kg/m
7862 7900 7851 7801 7700
3

Description
Carbon Steel Carbon-moly Steel 0.1C, 0.5 MO Chrome-moly Steel 1.0 CR, 0.5 MO Low Chrome Steel 2.25 CR, 1.0 MO Med. Chrome Steel 5.0 CR, 0.5 MO Straight Chrome Steel 12 CR 304 Stainless Steel 18 Cr, 8 Ni 310 Stainless Steel 25 Cr, 20 Ni 316 Stainless Steel 17 Cr, 12 Ni 321 Stainless Steel 18 Cr, 10 Ni Aluminum 1060 H14 Aluminum 1100 Annealed Aluminum 3003 H14 Annealed

lb/ft

Btu/ hr-ft-F
30.0 29.0 27.0 25.0 21.0

kcal/ hr-m-C
44.6 43.2 40.2 37.2 31.3

W/mK
51.9 50.2 46.7 43.3 36.3

490.8 493.2 490.1 487.0 480.7

6 7 8 9 10 20 21 22

487.0 501.1 501.1 501.1 494.2 170.0 169.3 171.1

7801 8027 8027 8027 7916 2723 2712 2741

14.0 9.3 7.8 9.4 9.2 128.3 128.3 111.0

20.8 13.8 11.6 14.0 13.7 190.9 190.9 165.2

24.2 16.1 13.5 16.3 15.9 222.1 222.1 192.1

Chapter 13.4

AIR COOLED HEAT EXCHANGER 600

Table 13.4-3 Material of Construction MATERIAL Entry

23 24 25 30 31 32 33 34 35 40 41 42 43 44 45 50 51 52 53 60 61

DENSITY Label
A3003H25 A6061 T4 A6061 T6 COPPER AS COPPER CUNI9010 CUNI8020 CUNI7030 CUNI6040 RED BRAS ADMRALTY COM BRAS MUNTZ AL BRONZ AL BRASS NICKEL L CRB NI MONEL NI INCNL600 TITANIUM

CONDUCTIVITY kg/m
2741 2712 2712 8913 8970 8954 8946 9371 8885 8746 8506 8474 8394 8169 8330 8913 8885 8829 8414 4511
3

Description
Aluminum 3003 H25 Annealed Aluminum 6061 T4 Tempered Aluminum 6061 T6 Tempered Copper Arsenical Copper Copper Nickel 90/10 Copper Nickel 80/20 Copper Nickel 70/30 Copper Nickel 60/40 Red Brass 85 Cr 15 Zn Admiralty 71 Cu 28 Zn 1 Sn Commercial Brass 55 Cu- 34 Zn Muntz Metal 60 Cu 40 Zn Aluminum Bronze 93 Cu 5 Al Aluminum Brass 78 Cu 2 Al Nickel Annealed Low Carbon Nickel Annealed Monel Nickel 70 Ni 30 Cu Inconel 600 76 Ni 16 Cr 8 Fe Titanium Grade 2 User defined

lb/ft

Btu/ hr-ft-F
111.0 95.0 95.0 225.0 187.0 26.0 22.0 17.0 12.9 92.0 64.0 67.0 71.0 48.0 58.0 45.2 35.0 14.5 8.7 9.5

kcal/ hr-m-C
165.2 141.4 141.4 334.8 278.3 38.7 32.7 25.3 19.2 136.9 95.2 99.7 105.7 71.4 86.3 67.3 52.1 21.6 12.9 14.1

W/mK
193.1 164.4 164.4 389.4 323.6 45.0 38.1 29.4 22.3 159.2 110.8 116.0 122.9 83.1 100.4 78.2 60.6 25.1 15.1 16.4

171.1 169.3 169.3 556.4 560.0 559.0 558.5 585.0 554.7 546.0 531.0 529.0 524.0 510.0 520.0 556.4 554.7 551.2 525.3 281.6

Chapter 13.4

AIR COOLED HEAT EXCHANGER 601

Examples
E13.4-1: Air-cooled Exchanger Example
Simulate rate an air cooled exchanger with the following characteristics: Attribute Tube thickness Number of tubes Tube passes per bundle Tube rows per bundle Tube material Bundles in series Bundles in parallel Bays in parallel Draft type Number of fans Number of inlet nozzles Number of outlet nozzles Specification type Tube length Tube outside diameter Tube transverse pitch Tube thermal conductivity Tubeside fouling resistance Airside fouling resistance Fan diameter Fan efficiency Nozzle inlet diameter Nozzle outlet diameter Specified duty Value 16 628 3 4 Carbon steel (type 1) 1 1 1 Inducted 1 1 1 Duty 9.1 25.4 32 51.9222 0.00035 0.0002 3.2 70 154 154 4.4 meters millimeters millimeters Watts/meter-K meters K/kWatts meters K/kWatts meters percent millimeters millimeters 10 kJ/hour
6 2 2

Units of Measure BWG

Chapter 13.4

AIR COOLED HEAT EXCHANGER 602

Keyword input for this exchanger:

AIRCOOLHX UID=SU525 SIDE(TUBE) FEED=3003, M=8003 SIDE(AIR) FEED=3004, M=8004 INT(iBWG) 16 INT(nTubes) 628 INT(nTubePass) 3 INT(nTubeRow) 4 INT(TubeMaterial) 1 INT(nBunSeries) 1 INT(nBunParallel) 1 INT(nBayParallel) 1 INT(iDraft) 1 INT(nFan) 1 INT(NozType) 1 INT(nNozIn) 1 INT(nNozOut) 1 INT(SpecType) 3 PAR(TubeLength) 9.1 PAR(TubeOD) 25.4 PAR(TransPitch) 32 PAR(LongPitch) 32 PAR(TubeTCond) 51.9222 PAR(TubeFoul) 0.00035 PAR(BundleLength) 9.1 PAR(AFoulResist) 0.0002 PAR(FanDiam) 3.2 PAR(FanEff) 70 PAR(NozInID) 154 PAR(NozOutID) 154 PAR(DutySpec) 4.4

Chapter 13.4

AIR COOLED HEAT EXCHANGER 603

This page intentionally left blank.

Chapter 13.4

AIR COOLED HEAT EXCHANGER 604

13.5 Furnace
Keyword Summary Unit Identifier (required)
FURNACE UID=uid, {NAME=text}

Feeds and Products (required)

SIDE(1 or PROC) SIDE(2 or COMB) FEED=sid, {sid,...}, M=sid, METH=setid FEED=sid, {sid,...}, M=sid, METH=setid

Parameters (required)
INT(3 or CORNUM) value3 PAR(index or id) value1, value2,.value32

General Information
The Furnace unit operation (sometimes referred to as the Fired Heater unit operation) raises the temperature of fluid on one side by burning fuel on the other side. The furnace model acts as a combustion reactor and heat exchanger. Similar to a heat exchanger, it consists of two sides. Only heat transfer occurs across the sides, not mass transfer. On the tube side (referred to here as the Process Side), the process fluid to be heated is sent in and comes out from the exit of tube side. There will be one or more hydrocarbon (fuel) and air/oxygen streams feeding the Combustion Side of the furnace. These streams will be burned to produce a single product stream on the combustion side. The following assumptions are made: The hydrocarbons and carbon monoxide are completely converted to carbon dioxide and water. Any of the hydrogen sulfide present is converted to sulfur dioxide and water. There is no re-circulation of flue gases in the burner chamber.

You can select different Thermodynamic systems for each of the two sides of the furnace.

{ } entries are optional values given are defaults

Chapter 13.5

( ) keyword qualifiers underlined keywords are default.

FURNACE 605

The components CO2, H20, O2, SO2, N2 must appear on the component list while simulating a furnace.

Input Description Unit Identifier (required) FURNACE UID=uid, {NAME=text} Feeds and Products (required)
SIDE(1 or PROC) SIDE(2 or COMB) FEED=sid, {sid,...}, M=sid, METH=setid FEED=sid, {sid,...}, M=sid, METH=setid

Parameters (required)
INT(3 or CORNUM) value3 PAR(index or id) value1, value2,.value32

In the keyword file, the integer after INT or PAR implies that the input begins from that parameter number. For example, if the first two INT parameters are blank (which they always will be for the Furnace), the keyword would be INT (3) 1 where 1 is the entry for the third INT parameter. If a parameter does not have any value, a space is shown. For example:
PAR(1) 2, 1 , , , 2, 1, 0, ,1,... INT Values

There is one INT entry for the furnace unit operation. Either an index number or id string may be used to identify the starting position. Table 13.5-1 Integer Parameters Index 3 ID CORNUM Description Tubeside pressure drop 0 = Tube outlet pressure or pressure drop specified directly 1 = Pressure drop correlation used

Chapter 13.5

FURNACE 606

PAR Values The Table 13.5-2 together with the selection rules lists the allowable combinations of specifications for the Furnace unit operation. Table 13.5-2 Specification Selection Table Column 1 Gas to tube heat transfer coefficient Tube to process heat transfer coefficient Average tube skin temperature Process outlet temperature or process duty Column 2 Gas to wall heat transfer coefficient Wall to atmosphere heat transfer coefficient Wall temperature Wall heat loss or % firing duty lost through the wall Bridge wall Temperature Column 3

Specification Selection Rules

Specify values for exactly four of the attributes in Table 13.5-2. Select a maximum of two specifications from Column 1. Select a maximum of two specifications from Column 2. Select a maximum of two specifications from last row. Other conditions are: Either pressure drop or pressure or correlation term is allowed. This selection is optional. Tubeskin temperature value or tubeskin temperature estimate value is allowed. Percent firing duty lost through the wall value or percent firing duty lost through the wall estimate value is allowed. Bridgewall temperature value or Bridgewall temperature estimate value is allowed. Maximum average tubeskin temperature or maximum delta temperature is allowed. Ambient temperature is optional.

Chapter 13.5

FURNACE 607

The following table defines the PAR values.

Table 13.5-3 Floating-Point Parameters Index 1 2 ID TTEMP TOUT Description Average tube skin temperature. Should be greater than the process inlet temperature. Process outlet temperature. Should be greater the than process inlet temperature. Not permitted with PAR(DUTY) statement. Furnace wall temperature. Should be greater than the ambient temperature. Percentage firing duty lost through wall. Bridgewall temperature (the temperature of the flue gases leaving the furnace). Should be greater than the tube skin temperature and the furnace wall temperature. Maximum average tubeskin temperature. Should be greater than the tubeskin temperature. Maximum average delta temperature. The ambient temperature. The default is 76.73 F or 24.85 C ( = 298 K). Process side outlet temperature. Process side pressure drop. Default is 0.0. Estimated Bridgewall temperature. Estimated percent duty lost through wall. Estimated average tubeskin temperature. Estimated process outlet temperature. Gas to tube heat transfer coefficient. Tube to Process heat transfer coefficient.

3 4 5

TWALL PWQLO BTEMP

TMAXimum

7 8 9 10 12 13 14 15 20 21

DTMAXimum TAMBient PRESSURE DP BTEStimate QLEStimate TTEStimate TESTimate UAGT UATU

Chapter 13.5

FURNACE 608

Table 13.5-3 Floating-Point Parameters Index 22 ID UAGW Description This entry specifies the gas to wall heat transfer coefficient Gas to wall heat transfer coefficient should not be less than or equal to zero. Wall to atmosphere heat transfer coefficient. Table 13.5-3 Integer Parameters Index ID Description

23

UAWA

Indices 24-28 refer to the following tubeside pressure drop correlation:

Flow P = A + B Flow Pref ref

24 25 26 27 28 31 32 RFDP RFDFlow C1 C2 C3 DUTY WQLOSS

Reference pressure drop Reference flow rate

Constant A Constant B Constant C

Process fluid heat gain. Wall heat loss.

Chapter 13.5

FURNACE 609

Examples
E13.5-1: Furnace Example Rate a furnace with the following characteristics: Units of Measure K K K Percent K K kPa K

Attribute Average tube skin temp Process outlet temperature Furnace wall temperature Percent firing duty lost through furnace wall Maximum average tube-skin temp. Ambient temperature Process side outlet pressure Estimated bridgewall temperature
Keyword input for this furnace: FURNACE UID=F-01 SIDE(PROCESS) FEED=PF1, M=PP1 SIDE(COMBUSTION) FEED=CF1,CF2, M=CP1 INT(CORNUM) 0 PAR(TTEM) 697. PAR(TOUT) 632. PAR(TWAL) 1028. PAR(PWQLO) 2.84 PAR(TMAX) 821. PAR(TAMB) 298 PAR(PRES) 508.5 PAR(BTES) 1400

Value 697 632 1028 2.84 821 298 508.5 1400

Chapter 13.5

FURNACE 610

14 - Reactors
General Information
PRO/II software provides several unit operations that perform reactions in a variety of situations. This section describes their input requirements and basic capabilities. PRO/II software offers a wide variety of heat exchanger equipment models as well as a fired-heater (furnace). The following table is a quick reference to information for each unit described in this section.
Table 13-1: General Unit Operations

Keyword Identifier EQUREACTOR

Brief Description
Solves a set of 1 or more simultaneous reactions based on approach to equilibrium. Solves a set of 1 or more simultaneous reactions

Chapter 14.1 EQUILIBRIUM Reactor 14.2

CONVERSION Reactor 14.3 GIBBS Reactor

CONREACTOR based on fractional conversion of components. GIBBS

Solves a set of 1 or more simultaneous reactions by minimizing the Gibbs free energy. Simulates a tubular reactor exhibiting plug flow behavior. Simulates a continuously fed stirred-tank reactor.

PLUGFLOW

14.4 PLUG FLOW Reactor 14.5 CST Reactor 12.5 Reactive Distillation 10.8 Reaction Data

CSTR Reactive Distillation

Describes using reactions in distillation models

Reaction Data

Creates sets of reactions used by most reactors.

Chapter 14

REACTORS 611

All the information supplied in Section 10, Unit Operations, applies to these units. Chapter 10.8, Reaction Data describes the input requirement for creating sets of reactions. Reaction Data is a required section of data when using most of the reactor models. Chapter 12.5, Reactive Distillation, describes performing reactions in distillation models.

Chapter 14

REACTORS 612

14.1 Equilibrium Reactor

Keyword Summary Unit Identification (required)
EQUREACTOR UID=uid, {NAME=text}

Feeds and Products (required)

FEED sid, {sid, . . .} V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid} PRODUCT

Calculation Options (optional)

OPERATION or ADIABATIC, DUTY(uduty)=0.0, TMAX(K)=3000, TMIN(K)=1.0, PHASE=L or V, DP(upres)=0.0 or PRESSURE(upres)=value, RXCALC {MODEL=STOIC or SHIFT or METHANATION}, {NOHBALANCE} ISOTHERMAL, DTFEED(utemp)=0.0 or TEMPERATURE(utemp)=value

Print Options (optional)

PRINT PATH

Specifying Reaction Set (required, for STOIC model only)

RXSTOIC RXSET=setid

(for MODEL=STOIC only)

{ } entries are optional ( ) keyword qualifiers underlined keywords are default.

values given are defaults

Chapter 14.1

EQUILIBRIUM REACTOR 613

Specifying Reactions (optional)

REACTION BASE rxid or SHIFT or METHANATION, (for MODEL=STOIC only) COMPONENT=i,

EQUILIBRIUM( utemp, uwt, uvol, upres) A=value, B=value, C=value, D=value, E=value, F=value, G=value, H=value APPROACH DT(utemp)=value or FRACTION(temp unit)= C0, C1, C2 Each set of BASE, EQUILIBRIUM, and APPROACH statements must appear immediately following the corresponding REACTION statement.

Alternative Definition of Parameters (optional)

DEFINE or DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} <param> AS STREAM=sid, <param>, {<op>, <ref>}

Valid <param> entries are PRESSURE, DP, TEMPERATURE, DUTY.

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The equilibrium reactor unit operation simulates a reactor by solving the heat and material balances for one or more simultaneous reactions based on stoichiometry, equilibrium and approach to equilibrium data, and heat of reaction data. Results include reactant conversions, product rates, and thermal conditions. For most applications, the equilibrium reactor will operate in the general mode using usersupplied reaction stoichiometry. A special form of the reactor module allows simulation of methanation or shift reactor using built-in stoichiometry and heat of reaction data for vapor-phase shift and methanation reactions. For the methanator model, simultaneous reaction equilibria of methanation and shift reactions are solved.

Shift reaction:
CO + H 2O CO2 + H 2

Methanation reaction:

CO + 3H 2 CH 4 + H 2 O

14.1-1

The model allows one shift and one methanation reaction. Methane, carbon monoxide, carbon dioxide, water, and hydrogen must all be present in the component list. Options allow the reactor to operate isothermally at a specified temperature, at the feed temperature, or adiabatically. Adiabatic operation allows specifying a fixed amount of heat added or removed, and temperature limits may be imposed. Isothermal reactors compute

Chapter 14.1

EQUILIBRIUM REACTOR 614

the duty required to satisfy an outlet temperature specification.

Input Description Unit Identification (required)

EQUREACTOR UID=uid, {NAME=text} The EQUREACTOR statement is required as the first statement of each equilibrium reactor module. All entries are general to all unit operations and are described in Section 10.2.

Feeds and Products (required)

FEED sid, {sid, . . .} PRODUCT V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid} One FEED and one PRODUCT statement is required by each EQUREACTOR module. All entries on both statements are general to all unit operations. Refer to Section 10.2 for descriptions of their usage.

VLLE Calculations
Rigorous modeling of two liquid phases is possible by specifying VLLE thermodynamics. Refer to Section 10.2 for a description of how VLLE methods change the significance of the L and W product entries.

Calculation Options (optional)

OPERATION or ADIABATIC, DUTY(uduty)=0.0, TMAX(K)=3000, TMIN(K)=1.0, and PHASE=L or V, DP(upres)=0.0 or PRESSURE(upres)=value, All entries on the OPERATION statement are optional. If omitted, the reactor executes in ISOTHERMAL mode at the temperature of the combined feed. ISOTHERMAL, DTFEED(utemp)=0.0 or TEMPERATURE(utemp)=value

ISOTHERMAL or

These optional entries specify the thermal calculation mode. ISOTHERMAL calculates the required reactor duty by heat

Chapter 14.1

EQUILIBRIUM REACTOR 615

ADIABATIC

balance based on a fixed outlet temperature, which may be defined with either the TEMP or DTFEED entry. ADIABATIC calculates the outlet temperature that satisfies a fixed total outlet enthalpy. A fixed duty may be defined using the DUTY entry. The default mode is ISOTHERMAL. This optional entry specifies the phase of the reaction. Reaction equilibrium constants are valid only in this phase. Available options are L for liquid (the default) or V for vapor phase. Mixed phase reaction equilibrium constants are not supported. The PRESSURE entry specifies the pressure of the reactor products, while DP is the pressure drop below the pressure of the combined feed. The default is DP=0.0. In ISOTHERMAL mode only, TEMP defines a fixed temperature for the reactor products, while DTFEED specifies a temperature increase over the temperature of the combined feed. When none of TEMP, DTFEED, or ADIABATIC are given, the reactor operates in ISOTHERMAL mode at DTFEED=0.0. Available for an ADIABATIC reactor only, DUTY defines the amount of heat transferred to the reactor from an external source. Values must be entered in millions of energy units per time unit. Positive values indicate heat input to the reactor. By default, DUTY = 0.0. Optional maximum and minimum operating temperature limits, used only with an ADIABATIC reactor. A warning is printed if these limits are violated. By default, TMIN=1.0 K and TMAX =3000.0 K (or equivalent). {MODEL=STOIC or SHIFT or METHANATION}, {NOHBALANCE}

PHASE

PRESSURE or DP TEMP or DTFEED

DUTY

TMAX, TMIN

RXCALC

The RXCALC statement allows selection of the reactor model, and heat balance option. All entries are optional. MODEL This entry allows selection of special methanator and shift reactor models. The STOIC option, which is the default, is used to identify a general reactor with user defined stoichiometry from the reaction data section. Specifying MODEL=SHIFT allows modeling of the shift reaction from built-in data. Specifying MODEL= METHANATION allows modeling of the methanation and methane reforming reactions from built-in data. Note that the shift reaction is always included as a subset of the METHANATION model, but the methanation reaction is not included as a part of the SHIFT model. Allowed only with ISOTHERMAL reactors, presence of this keyword prevents calculation of a heat balance so no duty is computed. The user must define the outlet temperature using the

NOHBALANCE

Chapter 14.1

EQUILIBRIUM REACTOR 616

TEMP entry on the OPERATION statement or on a DEFINE statement. The PATH option on the PRINT statement is ignored when NOHBALANCE is used. By default, a heat balance is performed.

Print Options (optional)

PRINT PATH The PRINT statement controls printout options. It is optional.

PATH

Presence of this keyword prints a trace of the reaction path used in calculating the heat of reaction. See the PRO/II Reference Manual for further discussion.

Specifying Reaction Set (required, for STOIC model only)

Specification of the reaction set is required for the stoichiometric model. It is not allowed for the shift or methanation reactors since built-in reaction sets are used for these models. The reaction set from the reaction data section to be used in the reactor is specified on the RXSTOIC statement using the RXSET keyword. All the reactions belonging to that set and the equilibrium coefficients data entered for these reactions will then be available to the reactor. The reactor can use only one reaction set. The RXSTOIC statement is applicable only for the stoichiometric reactor, for which it is required. RXSTOIC RXSET=setid (for MODEL=STOIC only)

The RXSTOIC statement is used to identify the reaction set to be used in the reactor. The reaction set specified using the RXSET keyword must be defined in the reaction data section. When multiple reactions are given, the reaction order taken and reported by the reactor unit is the same as that defined in the selected reaction set. All reactions in the reaction set are included in the reaction calculations.

Specifying Reactions (optional)

A reaction is specified using a set of statements appearing in the order shown in Table 14.1-1. For the stoichiometric model, the REACTION statement is followed immediately by BASE and optional EQUILIBRIUM and APPROACH statements. For the shift and methanation models, the BASE statement is not allowed, since CO is the fixed base component for both shift and methanation reactions. Optional EQUILIBRIUM and APPROACH statements may, however, be input for one or both of the two reactions to specify equilibrium related data.

Chapter 14.1

EQUILIBRIUM REACTOR 617

Table 14.1-1 Allowed Reaction Specification Sets Reactor Model STOIC Statement RXSTOIC REACTION BASE EQUILIBRIUM APPROACH REACTION EQUILIBRIUM APPROACH REACTION EQUILIBRIUM APPROACH Status required optional optional optional optional optional optional optional optional optional optional

METHANATION

SHIFT

REACTION rxid or SHIFT or METHANATION A REACTION statement is the first statement in a set of statements specifying a single reaction. It supplies the ID of the reaction defined in the reaction data section, or indicates if it is a SHIFT or METHANATION reaction. For the reaction defined in the reaction data section, the stoichiometry, heat of reaction data, and equilibrium coefficients data input in the reaction data section will be available to the reactor. For the methanation model, both SHIFT and METHANATION reactions can be specified using two REACTION statements, but for the shift model only the SHIFT reaction can be specified. BASE COMPONENT=cno (for MODEL=STOIC only)

The BASE statement is optional and can only be specified for the stoichiometric model. COMPONENT This entry specifies the base component used in the reaction conversion report. The component must be involved in the reaction as a reactant (not a product), and be present in the reactor feed stream. It is defaulted to the base component of heat of reaction data determined in the reaction data section.

EQUILIBRIUM(utemp, upres, uwt, uliqvol) A=value, B=value, C=value, D=value, E=value, F=value, G=value, H=value This statement is required for the stoichiometric model if it has not been specified for the reaction in the reaction data section. Coefficients A, B, C, D, E, F, G, and H define the equilibrium constant as a function of temperature:

ln (K eq ) = A + B / T + C * ln (T ) + D * T + E * T 2

Chapter 14.1

EQUILIBRIUM REACTOR 618

+ F *T 3 + G *T 4 + H *T 5

14.1-2

where by default T is temperature in absolute degrees, i.e., R for problem units of R or F, and K for problem units of K or C. At least one of the entries A through H is required. Note that input parameters B through H are dimensionally dependent upon the temperature unit. The equilibrium constant Keq applies to the general equation:

14.1-3

K eq =
where: Ci

p qn C P CQ ... a b C A C B ...

14.1-4

= activity concentration of component i

a,b,p,q, ... = equilibrium exponents which usually equal to the absoulte values of stoichiometric coefficients Keq is dimensionless for liquid phase reaction, but has dimensions of n (pressure unit) , where n=(p+q+ ...) - (a+b+...), in a vapor phase reaction. For the specialized shift and methanation models, Shift reaction: Methanation reaction:

14.1-5 A separate EQUILIBRIUM statement may be entered for each reaction. Keq has units of (pressure units)-2 in the methanation reaction, but is dimensionless in the shift reaction. If the EQUILIBRIUM statement is not input for the shift or methanation reaction, default values of A and B used come from the National Bureau of Standards. See the PRO/II Reference Manual for more information.

Specifying Approach to Equilibrium (optional)

APPROACH DT(utemp)=value or FRACTION(utemp)= C0, C1, C2 The APPROACH statement may specify an approach to equilibrium, either as an approach to equilibrium temperature or a fractional approach to chemical equilibrium. When no approach data are given, all reactions proceed to equilibrium by default, and C0=1.0, C1=0.0, and C2=0.0. When partial data are provided, missing values default to zero. See the PRO/II Reference Manual for more information.

Chapter 14.1

EQUILIBRIUM REACTOR 619

DT

A temperature approach may be given as an alternative to a FRACTION approach. In this case, Keq is computed at temperature T, where: T = Treaction T (endothermic reactions) T = Treaction + T(exothermic reactions)

The base component declared with the COMPONENT entry on the BASE statement must be a reactant to be consistent with this sign convention. For the shift and methanation reactions, Keq is computed at temperature T, where: T = Treaction + T FRACTION Input values C0, C1, and C2 may appear in any combination. When a fixed approach is required, C1and C2 may be omitted or set to zero. The conversion of base component B is defined by: CB = (BR - BF) = APP * (BE - BF) where the fractional approach to equilibrium is: APP = C0 + C1 * T + C2 * T
2

CB = Conversion of base component BR = Moles of component B in the product BF = Moles of component B in the feed BE = Moles of component B at equilibrium Approach APP should range between 0.0 and 1.0. For the shift or methanation reaction, the conversion of carbon monoxide is: CCO = (COR - COF) = APP * (COE - COF) CCO = Moles of carbon monoxide converted in reaction COR = Moles of carbon monoxide in product COF = Moles of carbon monoxide in feed COE= Moles of carbon monoxide at equilibrium

Chapter 14.1

EQUILIBRIUM REACTOR 620

Alternative Definition of Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Valid <param> entries are PRESSURE, DP, TEMPERATURE, DUTY. Multiple DEFINE statements are allowed. Refer to Section 10.5 for a description of the DEFINE feature.

Thermodynamic Set Selection (optional)

METHOD SET=setid The METHOD statement allows selection of the desired thermodynamic method set when two or more sets appear in the Thermodynamic Data section of input. Refer to Section 10.2 for information about defining and selecting thermodynamic sets.

Examples
E14.1-1: Water Gas Reaction (Equilibrium Calculations)

Model the water gas reaction shown above at 1530 K and a total pressure of 1 atmosphere. Under these conditions, the Keq is essentially unity (0.9999). The reactor calculates heat of reaction from the enthalpy balance. The feeds to the reactor are as follows: Comp. No. 1 2 3 4 Component MOLES/HR Stream 1 H2O CO CO2 H2 0 127 0 0 Stream 3 235 0 0 0

The pressure for the reactor is assumed to be the lowest individual feed pressure. The reactor outlet temperature is specified at 1530 degrees. The base component for the reaction is CO. Since an APPROACH is not supplied, the reaction proceeds to equilibrium quantities of products and reactants. The equilibrium constant is calculated from the relationship: Ln(Keq) = -0.0001 RXDATA RXSET ID=1 REACTION ID=1 STOICHIOMETRY 2,-1/1,-1/3,1/4,1

Chapter 14.1

EQUILIBRIUM REACTOR 621

EQUILIBRIUM A=-0.0001, B=0.0 $ UNIT OPERATION EQUREACTOR UID=RX1 FEED 1,3 PRODUCT V=4 OPERATION PHASE=V, TEMPERATURE=1530, ISOTHERMAL RXCALC MODEL=STOIC RXSTOIC RXSET=1 REACTION 1 BASE COMPONENT=2

E14.1-2: Shift Reactor

Model the shift reaction of a synthesis gas in stream F1 at 600 F and 90 psia. Use a temperature approach of 50 F. EQUREACTOR UID=S1, NAME=SHIFT ONLY FEED F1 PROD V=V1 OPERATION PRESSURE(PSIA)=90, TEMPERATURE(F)=600 RXCALC MODEL=SHIFT REACTION SHIFT APPROACH DT=50

E14.1-3: Methanator (Approach To Equilibrium Calculations)

Adiabatically methanate the following synthesis gas at the feed pressure. Use an approach to equilibrium of 80 percent for the shift reaction and 90 percent for the methanation reaction. An RXCALC statement is required to access the methanator model. The STOICHIOMETRY METHANATION and STOICHIOMETRY SHIFT statements allow separate APPROACH statements for the two reactions. STREAM 1 COMPONENT H2O CO H2 CO2 CH4 N2 Moles/hr 50 4150 12600 80 1420 880

Chapter 14.1

EQUILIBRIUM REACTOR 622

EQUREACTOR UID=M1, NAME=FIRST STAGE FEED 1 PRODUCT V=V1 RXCALC MODEL=METHANATION OPERATION ADIABATIC REACTION METHANATION APPROACH FRACTION=0.90 REACTION SHIFT APPROACH FRACTION=0.80

Chapter 14.1

EQUILIBRIUM REACTOR 623

The page intentionally is left blank

Chapter 14.1

EQUILIBRIUM REACTOR 624

14.2 Conversion Reactor

Keyword Summary Unit Identification (required)
CONREACTOR UID=uid, {NAME=text}

Feeds and Products (required)

FEED sid, {sid, . . .} V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid} PRODUCT

Calculation Options (optional)

OPERATION or ADIABATIC, DUTY(uduty)=0.0, TMAX(K)=3000, TMIN(K)=1.0, DP(upres)=0.0 or PRESSURE(upres)=value, RXCALC {MODEL=STOIC or SHIFT or METHANATION}, {CBASIS=FEED or REACTION}, {NOHBALANCE} XOPTION=STOP ISOTHERMAL, DTFEED(utemp)=0.0 or TEMPERATURE(utemp)=value

Print Options (optional)

PRINT PATH

Specifying Reaction Set (required, for STOIC model only)

RXSTOIC RXSET=setid (for MODEL=STOIC only)

{ } entries are optional ( ) keyword qualifiers underlined keywords are default.

values given are defaults

Chapter 14.2

CONVERSION REACTOR 625

Specifying Reactions (optional)

REACTION BASE rxid or SHIFT or METHANATION, COMPONENT=i, (for MODEL=STOIC only)

CONVERSION(utemp) C0, C1, C2 Each set of BASE, and CONVERSION statements must appear immediately following the corresponding REACTION statement.

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} Valid <param> entries are PRESSURE, DP, TEMPERATURE, DUTY, CONVERSION(i) AND STOICHIOMETRY (cno).

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The conversion reactor unit operation simulates a reactor by solving the heat and material balances for one or more simultaneous reactions based on supplied stoichiometry, fractional conversions and heat of reaction data. Results include reactant conversions, product rates, and thermal conditions. For most applications, the conversion reactor will operate in the general mode using usersupplied reaction stoichiometry. A special form of the reactor module allows simulation of methanation or shift reactor using built-in stoichiometry and heat of reaction data for vapor-phase shift and methanation reactions. Shift reaction:
CO + H 2 O CO2 + H 2

Methanation reaction:

CO + 3H 2 CH 4 + H 2 O

The model allows one shift and one methanation reaction. Methane, carbon monoxide, carbon dioxide, water, and hydrogen must all be present in the component list. The fractional conversion of the base component in each reaction may be defined as a function of temperature. Options allow the reactor to operate isothermally at a specified temperature, at the feed temperature, or adiabatically. Adiabatic operation allows specifying a fixed amount of heat added or removed, and temperature limits may be imposed. Isothermal reactors compute the duty required to satisfy an outlet temperature specification.

Chapter 14.2

CONVERSION REACTOR 626

Input Description
The CONREACTOR statement is required as the first statement of each conversion reactor module. All entries are general to all unit operations and are described in Section 10.2. FEED sid, {sid, . . .} V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid} One FEED and one PRODUCT statement is required by each CONREACTOR module. All entries on both statements are general to all unit operations. Refer to Section 10.2 for descriptions of their usage.

PRODUCT

VLLE Calculations
Rigorous modeling of two liquid phases is possible by specifying VLLE thermodynamics. Refer to Section 10.2 for a description of how VLLE methods change the significance of the L and W product entries.

Calculation Options (optional)

OPERATION or ADIABATIC, DUTY(uduty)=0.0, TMAX(K)=3000, TMIN(K)=1.0, DP(upres)=0.0 or PRESSURE(upres)=value All entries on the OPERATION statement are optional. If omitted, the reactor executes in ISOTHERMAL mode at the temperature of the combined feed. ISOTHERMAL or ADIABATIC These optional entries specify the thermal calculation mode. ISOTHERMAL calculates the required reactor duty by heat balance based on a fixed outlet temperature, which may be defined with either the TEMP or DTFEED entry. ADIABATIC calculates the outlet temperature that satisfies a fixed total outlet enthalpy. A fixed duty may be defined using the DUTY entry. The default mode is ISOTHERMAL. The PRESSURE entry specifies the pressure of the reactor products, while DP is the pressure drop below the pressure of the combined feed. The default is DP=0.0. In ISOTHERMAL mode only, TEMP defines a fixed temperature for the reactor products, ISOTHERMAL, DTFEED(utemp)=0.0 or TEMPERATURE(utemp)=value

PRESSURE or DP TEMP or

Chapter 14.2

CONVERSION REACTOR 627

DTFEED

while DTFEED specifies a temperature increase over the temperature of the combined feed. When none of TEMP, DTFEED, or ADIABATIC are given, the reactor operates in ISOTHERMAL mode at DTFEED=0.0. Available for an ADIABATIC reactor only, DUTY defines the amount of heat transferred to the reactor from an external source. Values must be entered in millions of energy units per time unit. Positive values indicate heat input to the reactor. By default, DUTY = 0.0. Optional maximum and minimum operating temperature limits, used only with an ADIABATIC reactor. A warning is printed if these limits are violated. By default, TMIN=1.0 K and TMAX = 3000.0 K (or equivalent).

DUTY

TMAX, TMIN

RXCALC {MODEL=STOIC or SHIFT or METHANATION}, {CBASIS=FEED or REACTION}, {NOHBALANCE} XOPTION=STOP The RXCALC statement allows selection of the reactor model, basis for input conversion data, and error handling option. All entries are optional.

MODEL

This entry allows selection of special methanator and shift reactor models. The STOIC option, which is the default, is used to identify a general reactor with user defined stoichiometry from the reaction data section. Specifying MODEL=SHIFT allows modeling of the methantion reaction from built-in data. Specifying MODEL=METHANATION allows modeling of the methanation and methane reforming reactions from built-in data. Note that the shift reaction is always included as a subset of the METHANATION model, but the methanation reaction is not included as a part of the SHIFT model.

CBASIS

This entry allows specification of the basis for input conversion data. The default conversion basis for single, parallel and series-parallel reactions is FEED (feed-based conversion). The default conversion basis for series reactions is REACTION (reaction-based conversion). If specified explicitly, the method (FEED or REACTION) chosen for CBASIS will be used. When REACTION is used in systems containing parallel reactions, the results will be different depending on the order the reactions are specified in the input, e.g.,

Chapter 14.2

CONVERSION REACTOR 628

A+BC B+CD If fractional conversions are specified for both reactions based on conversion of B, then the amount of product D is dependent upton the input order of the two reactions. The CBASIS entry is not applicable for the special METHANATION model, since the conversion basis is fixed at feed-based for the shift and methanation parallel reactions in that model. NOHBALANCE Allowed only with ISOTHERMAL reactors, presence of this keyword prevents calculation of a heat balance so no duty is computed. The user must define the outlet temperature using the TEMP entry on the OPERATION statement or on a DEFINE statement. The PATH option on the PRINT statement is ignored when NOHBALANCE is used. By default, a heat balance is performed. This option specifies the error-handling action taken if any negative component rates are encountered. The default is STOP. Options are listed in Table 14.2-1.

XOPTION

Table 14.2-1 Error Condition Handling Options XOPTION= STOP (default) NORX MAKEUP Description of Corrective Action Stop all calculations. Set solution flag to unit not solved. FAIL is an alias for STOP. No reaction occurs. Set solution flag to unit solved. Add makeup for the limiting reactants as necessary to satisfy the conversion constraints. Set solution flag to unit solved. Reduce conversion until components balance. Set solution flag to unit solved.

REDUCE

Print Options (optional)

PRINT PATH The PRINT statement controls printout options. It is optional. PATH Presence of this keyword prints a trace of the reaction path used in calculating the heat of reaction. See the PRO/II Reference Manual for further discussion.

Chapter 14.2

CONVERSION REACTOR 629

Specifying Reaction Set (required, for STOIC model only)

Specification of the reaction set is required for the stoichiometric model. It is not allowed for the shift or methanation reactors since built-in reaction sets are used for these models. The reaction set from the reaction data section to be used in the reactor is specified on the RXSTOIC statement using the RXSET keyword. All the reactions belonging to that set and the data entered for these reactions will then be available to the reactor. The reactor can use only one reaction set. The RXSTOIC statement is applicable only for the stoichiometric reactor, for which it is required. RXSTOIC RXSET=setid (for MODEL=STOIC only)

The RXSTOIC statement is used to identify the reaction set to be used in the reactor. The reaction set specified using the RXSET keyword must be defined in the reaction data section. When multiple reactions are given, the reaction order can be rearranged in the reactor unit as desired. The solution is dependent on the reaction order if the conversion data specified in the reactor unit is based on the result of previous reactions (i.e., CBASIS = REACTION). All reactions in the reaction set must be used and defined with conversion data

Specifying Reactions (required)

Reaction specification statements are required for the stoichiometric reactor. For the shift and methanation models, the REACTION statements are optional, but are required when inputting fractional conversion data for each reaction. Each reaction is specified using a set of statements appearing in the order shown in Table 14.2-2. For the stoichiometric model, each REACTION statement is followed immediately by BASE and CONVERSION statements. For the shift and methanation models, the BASE statement is not allowed, since CO is the fixed base component for both shift and methanation reactions. An optional CONVERSION statement may, however, be input for one or both of the two reactions to specify conversion data.

Table 14.2-2 Allowed Reaction Specification Sets Reactor Model STOIC Statement RXSTOIC REACTION BASE CONVERSION REACTION CONVERSION REACTION CONVERSION Status required required required optional optional optional optional optional

METHANATION SHIFT

Chapter 14.2

CONVERSION REACTOR 630

REACTION rxid or SHIFT or METHANATION A REACTION statement is the first statement in a set of statements specifying a single reaction. It supplies the ID of the reaction defined in the reaction data section, or indicates if it is a SHIFT or METHANATION reaction. For the reaction defined in the reaction data section, the stoichiometry and heat of reaction data input in the reaction data section will be available to the reactor. For the methanation model, both SHIFT and METHANATION reactions can be specified using two REACTION statements, but for the shift model only the SHIFT reaction can be specified.

BASE

COMPONENT=cno

(for MODEL=STOIC only)

The BASE statement is used to identify the base component of each reaction. It is available only for the stoichiometric model. Conversely, it is not allowed for the shift and methanation models. COMPONENT This required entry identifies the base component used in the reaction conversion calculations. The component must be a reactant (not a product) in the reaction, and must be present in the reactor feed stream. The sequence number of the base component (required). To omit this entry from keyword input, remove the entire BASE statement. In the PROVISION Data Entry Window, select NONE as the base component.

cno

When no BASE component is declared (i.e., the BASE statement is missing (or the component ID entry is NONE in the PROVISION DEW), the stoichiometric coefficients for the REACTION are interpreted as absolute moles reacted. In other words, there is no scaling of the reaction to obtain a specified conversion of a base component (since there is no base component).

CONVERSION(utemp) C0, C1, C2 One CONVERSION statement is allowed for each reaction. The fraction of the base component reacted (CO for shift and methanation reactions) is given by: Fraction converted = C0 + C1*T + C2*T
2

where T is temperature. Input parameters C0, C1, and C2 are dimensionally dependent upon the temperature unit of measure (utemp). For the stoichiometric model, if the CONVERSION statement is not present, the default values C0=1.0, C1=0.0, and C2=0.0 indicate complete conversion. For the methanation reaction model, default values of the conversion factors are C0=1.0, C1=0.0, and C2=0.0. For the shift reaction model, default values of the conversion factors are C0=0.0, C1=0.0, and C2=0.0.

Chapter 14.2

CONVERSION REACTOR 631

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} Valid <param> entries are PRESSURE, DP, TEMPERATURE, DUTY, CONVERSION(i) and STOICHIOMETRY (cno). i is the number of the reaction of interest and cno is the component number. The reaction number is determined by counting the reactions in their order of appearance in the input. Multiple DEFINE statements are allowed. Refer to Section 10.5 for a description of the DEFINE feature. A special DEFINE feature allows the mapping of an entire CALCULATOR RESULTS vector into the first stoichiometric equation: DEFINE STOICHIOMETRY(cno) AS CALCULATOR=uid, RESULT(rno) The stoichiometric coefficient for component cno is set to the R(rno) value defined in CALCULATOR uid. Furthermore, when cno equals 1, the stoichiometric coefficient for component cno + 1 is set to R(rno + 1), etc., until the component number equals the number of components in the flowsheet. When stoichiometric constants are furnished in this manner, and it is desired to also supply a conversion level, a statement must be given to identify the base component. For example: REACTOR UID=R3 ... DEFINE STOICHIOMETRY(1) AS CALC=CALI, RESULT(1) REACTION RX1 BASE COMP=6, CONVERSION 0.95

Thermodynamic Set Selection (optional)

METHOD SET=setid The METHOD statement allows selection of the desired thermodynamic method set when two or more sets appear in the Thermodynamic Data Category of input. Refer to Section 10.2 for information about defining and selecting thermodynamic sets.

Examples
E14.2-1: HF Alkylation Unit (Conversion Calculations)
Alkylate feed stream 1 with isobutane from recycle stream 2 to produce high octane motor fuel. Use a pressure of 40 psia and a temperature of 65 F. Remove vapor product as stream 3 and liquid product as stream 4. The following components are present: cno 1 2 3 4 component ethane propylene propane 1-butene cno 5 6 7 8 component i-butane n-butane 1-pentene i-pentene cno 9 10 11 12 component C7 Alkylate C8 Alkylate C9 Alkylate HF

Chapter 14.2

CONVERSION REACTOR 632

The liquid phase reactions on a mole basis are: Reaction EQUATION EQUATION EQUATION Percent Conversion 90 97.5 99.8 Heat of Reaction, K BTU/Mole at 77 F -35 -34 -32

RXDATA RXSET ID=1 REACTION ID=1 STOICHIOMETRY 2,-1/5,-1/9,1 HORX HEAT=-35, REFCOMP=2, REFPHASE=L, REFTEMP(F)=77 REACTION ID=2 STOICHIOMETRY 4,-1/5,-1/10,1 HORX HEAT=-34, REFCOMP=4, REFPHASE=L, REFTEMP(F)=77 REACTION ID=3 STOICHIOMETRY 7,-1/5,-1/11,1 HORX HEAT=-32, REFCOMP=7, REFPHASE=L, REFTEMP(F)=77 $ UNIT OPERATION CONREACTOR UID=RX2 FEED 1,2 PRODUCT L=3, V=4 OPERATION TEMPERATURE(F)=65, PRESSURE(PSIA)=40 RXCALC MODEL=STOIC RXSTOIC RXSET=1 REACTION 1 BASE COMPONENT=2 CONVERSION .90 REACTION 2 BASE COMPONENT=4 CONVERSION .975 REACTION 3 BASE COMPONENT=7 CONVERSION .998 The REFPHASE entry on the HORX statements redefine the reference phase to liquid from the default vapor. The heats of reaction (in thousands of energy units per mole of reference component reacted) are negative, indicating exothermic reactions. For the isothermal reactor, product temperature is specified, so the reactor computes the required cooling duty.

E14.2-2: Shift Reactor

Model the shift reaction of a synthesis gas in stream F1 at 600 F and 90 psia. Use a fractional conversion of 20 percent.

Chapter 14.2

CONVERSION REACTOR 633

CONREACTOR UID=S2, NAME=SHIFT ONLY FEED F1 PROD V=V2 OPERATION PRESSURE(PSIA)=90, TEMPERATURE(F)=600 RXCALC MODEL=SHIFT REACTION SHIFT CONVERSION 0.20

E14.2-3: Minimum Input to Execute a Shift Reactor

Simulate an ISOTHERMAL mode shift reactor running at the temperature and pressure of the feed with 100 percent conversion of CO. CONREACTOR UID=S1 FEED 1 PROD V=V1 RXCALC MODEL=SHIFT

E14.2-4: Methanator
Methanate synthesis gas at a temperature of 600 F and a pressure of 90 psia. Convert 75 percent of the CO to CH4, and 20 percent of the CO to CO2. The RXCALC statement is required to enable the methanator model. The REACTION METH and REACTION SHIFT statements allow conversion statements for the two reactions. CONREACTOR UID=M2, NAME=SECOND STAGE FEED 1 PROD V=V2 OPERATION PRESSURE(PSIA)=90, TEMPERATURE(F)=600 RXCALC MODEL=METHANATION REACTION METHANATION CONVERSION 0.75 REACTION SHIFT CONVERSION 0.20

E14.2-5: Minimum Input to Execute a Methanator

Simulate an ISOTHERMAL mode methanator running at the temperature and pressure of the feed with 100 percent conversion of CO in the methanation reaction and zero conversion in the shift reaction. CONREACTOR UID=S1 FEED 1 PROD V=V1 RXCALC MODEL=METH

Chapter 14.2

CONVERSION REACTOR 634

14.3 GIBBS Reactor

Keyword Summary Unit Identification (required)
GIBBS UID=uid, {NAME=text}

Feeds and Products (required)

FEED sid, {sid, . . .} V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid} PRODUCT

Calculation Options (optional)

OPERATION PHASE=M or V or L or VL or LL or VLL, DP(upres)=0.0 or PRESSURE(upres)=value, TEMPERATURE(utemp)=value ISOTHERMAL, or ADIABATIC, DUTY(uduty)=0.0, TMAX(K)=3000, TMIN(K)=1.0, PARAMETER MAXTRIALS= 50, TOLERANCE=0.0001, FIBTOL= 0.01, PROFLAG=0, PHYSPROP=1

TRIAL

START=6, FREQUENCY=4, INITIALPHASE=VL or V or L or LL or VLL, ELIMINATE=1.0E-6

{ } entries are optional values given are defaults

Chapter 14.3

( ) keyword qualifiers underlined keywords are default.

GIBBS REACTOR 635

Defining Reactions (optional)

ELEMENTS {REACTANTS(basis)= i, value / ...}, {COMPONENTS= i, value, ... / ...}, {NAMES= text, text, ...} CONVERSION APPROACH(utemp)=0.0, {RATE(urate)= i, value / ...}, {PERCENT= i, value / ...}

Specifying A Reaction Set (optional)

RXSTOIC RXSET=setid

Specifying Reactions (optional)

REACTION APPROACH rxid DT(utemp)=0.0 or EXTENT(urate)=i,value

Each APPROACH statement must appear immediately following the corresponding REACTION statement.

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} Valid <param> entries are TEMPERATURE, PRESSURE, DP and DUTY.

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The Gibbs reactor module simulates a single-phase or multiphase reactor by solving heat and material balances. Using minimization of Gibbs free energy, it calculates product rates, compositions, and thermal conditions subject to an overall material balance. After converging calculations in a declared vapor or liquid phase, an isothermal flash determines the actual phase and prints a warning if the actual and declared phases disagree. Mixed phase operation (the default) simultaneously determines the phase split and the chemical equilibrium. The resulting product may be vapor, liquid, or mixed phase, but no warning is issued.

Chapter 14.3

GIBBS REACTOR 636

The reactor may operate isothermally at a specified temperature or at the feed temperature. Both temperature and pressure may be set to values different from those derived from the feed stream(s). Adiabatic operation allows adding or removing a fixed amount of heat and accepts limits imposed on operating temperature. The Gibbs reactor considers all components given in the Component Data category, unless constraints are imposed. Currently thermodynamic methods with K-value calculated from SOUR, GPSWATER, AMINE, KDATA, and user-added subroutines are not supported by the Gibbs reactor unit. Use of Henrys law in the selected thermodynamic set also is not supported. Free-water decant option should be avoided in order to get rigorous solution. An entropy method for the operation phases must be declared in the selected thermodynamic set. Free energy of formation for any PETRO or NONLIBRARY components must be supplied. The program estimates heats of formation for these components. SOLID components require the heat of formation in addition to the free energy of formation and the molecular formula. Several options impose overall constraints on the reactor. The user may specify product rates and/or percent conversion of feed components. Another option sets the temperature approach to chemical equilibrium for the entire reacting system. In this case, the reactor determines chemical equilibrium at T + DT and computes properties at T, where T is the reactor temperature and DT is the approach to chemical equilibrium. No reaction stoichiometry is required, but supplying linearly independent stoichiometric equations allows specifying either the extent of the reaction or the temperature approach to chemical equilibrium. However, overall reaction temperature approaches are not allowed when specifying the individual temperature approaches.

Input Description Unit Identification (required)

GIBBS UID=uid, {NAME=text} The GIBBS statement must appear as the first statement of each GIBBS reactor module. All entries are general to all unit operations, as described in Section 10.2.

Feeds and Products (required)

FEED sid, {sid, . . .} V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid} Each GIBBS reactor module requires one FEED and one PRODUCT statement. All entries on both statements are general to all unit operations. Refer to Section 10.2 for a description of their usage. PRODUCT

Chapter 14.3

GIBBS REACTOR 637

VLLE Calculations
Rigorous modeling of two liquid phases is possible by specifying VLLE thermodynamics. Refer to Section 10.2 for a description of how VLLE methods change the significance of the L and W product entries.

Calculation Options (optional)

OPERATION PHASE=M or V or L or VL or LL or VLL, DP(upres)=0.0 or PRESSURE(upres)=value, TEMPERATURE(utemp)=value ISOTHERMAL, or ADIABATIC, DUTY(uduty)=0.0, TMAX(K)=3000, TMIN(K)=1.0 All entries on the OPERATION statement are optional. If omitted, the reactor executes in ISOTHERMAL mode at the temperature and pressure of the combined feed.

PHASE

This optional entry specifies the reaction phase, where L=liquid, V=vapor, VL=vapor-liquid, LL=liquid-liquid, VLL=vapor-liquidliquid, and M=mixed phase. For PHASE=M, either specified or by default, the reactor determines the correct phase based on the minimization of Gibbs free energy. The PRESSURE entry specifies the pressure of the reactor products, while DP is the pressure drop below the pressure of the combined feed. The default is DP=0.0. When used with the ISOTHERMAL mode of operation, the TEMPERATURE entry defines the outlet temperature of the reactor products. When used with the ADIABATIC mode of operation, the TEMPERATURE entry defines an initial temperature estimate. When both the TEMP and ADIABATIC entries are missing, the reactor operates at the temperature of the combined feed. This keyword specifies the default mode of operation. In this mode, the TEMPERATURE entry may define the operating temperature at which the duty is calculated. The DUTY, TMAX, and TMIN entries are invalid in ISOTHERMAL mode. Presence of the ADIABATIC keyword specifies adiabatic operation, which calculates the outlet temperature that satisfies the overall energy balance. This option allows the DUTY, TMAX, and TMIN entries. The default mode is ISOTHERMAL operation. Available for an ADIABATIC reactor only, DUTY defines the amount of heat transferred between the reactor and an external medium. Values must be entered in millions of energy units per unit time. Positive values indicate heat input to the reactor. By default, DUTY = 0.0.

PRESSURE or DP TEMPERATURE

ISOTHERMAL or ADIABATIC

DUTY

Chapter 14.3

GIBBS REACTOR 638

TMAX TMIN

These optional maximum and minimum temperature limits apply only to ADIABATIC reactors. If necessary, the module recalculates the duty specified by the DUTY entry to constrain the outlet temperature within the limits specified by TMIN and TMAX. By default, TMIN = 1.0 K and TMAX = 3000.0 K (or equivalent). The allowed temperature range is between 1 to 3000 K. MAXTRIALS= 50, TOLERANCE=0.0001, FIBTOL= 0.01, PROFLAG=0, PHYSPROP=1

PARAMETER

The PARAMETER statement and all entries on it are optional. It provides options that control reactor calculations.

MAXTRIALS TOLERANCE

This entry specifies the maximum number of iterations allowed to reach a solution. The default is 50. The TOLERANCE option sets the relative convergence tolerance. The default is 1E-4 for isothermal condition and 1E-6 for adiabatic condition. This specifies the tolerance used to converge the Fibonacci search calculations. The default is 0.01. This entry selects the method used to generate a starting estimate of product rates. Available options appear in Table 14.3-1. When initial estimate of product rates is provided by the user, the default is 2; otherwise, the default is 0 and the initial estimate will be generated by the PRO/II software. Table 14.3-1 Product Rate Starting Estimate Options

FIBTOL PROFLAG

PROFLAG= 0 (default) 1 2

Description
PRO/II software default initial estimate. Average all the feeds. Use values given by the REACTANTS entry on the ELEMENT statement. The PHYSPROP entry selects the option used for handling physical property evaluations. Available options are listed in Table 14.3-2.

PHYSPROP

Chapter 14.3

GIBBS REACTOR 639

Table 14.3-2 Physical Property Evaluation Options PHYSPROP= 0 1 (default) TRIAL Description Use values from previous iteration. Reevaluate values at each step of the search.

START=6, FREQUENCY=4, INITIALPHASE=VL or V or L or LL or VLL, ELIMINATE=1.0E-6

The TRIAL statement and all its entries are optional. It provides options for handling the case when the number of phases in the reactor is unknown (PHASE=M), and reaction phase is determined by PRO/II software using iterative calculations.

START FREQUENCY INITIALPHASE

This entry specifies the calculation iteration number when the phase split is first attempted. The default is the sixth iteration. This specifies the number of iterations between cycles of phase split trial. The default is 4. This entry is the initial guess of the fluid phases in the reactor. Allowed phases are VL or V or L or LL or VLL. the default is VL. This entry specifies the threshold level used to determine the existence of a fluid phase. A fluid phase is considered to exist in the reactor only if the molar ratio of a fluid phase to the total fluid is greater than the threshold value. The default value is 1.0E-6.

ELIMINATE

Chapter 14.3

GIBBS REACTOR 640

Defining Reactions (optional)

ELEMENTS {REACTANTS(basis)= i, value / ...}, {COMPONENTS= i, value, ... / ...}, {NAMES= text, text, ...}

Entries on this statement place constraints on the chemical equilibrium reactions. All entries are optional.

REACTANTS

This entry restricts the reaction to specified components and provides estimates of reactor products. It is optional. i The i arguments are component numbers that identify components involved in the reaction. Components not referenced by this entry are treated as chemically inert. value The optional value entries provide estimates of component rates in the reaction products on a molar (default) or weight basis. Both molar and weight units may be used simultaneously. For example, assume weight units of pounds and time in hours. It is desired that only components 1, 2, 3, 5, and 7 should react. Product weight estimates of components 1, 3, and 7 are 500, 450, and 850 pounds per hour. Product molar rate estimates for components 2 and 5 are 23 and 12.5, respectively. The following statement defines these restrictions: ELEMENTS REACTANTS(W)=1,500/3, 450/7, 850, & REACTANTS(M)=2, 23 / 5, 12.5

COMPONENTS

This entry is required only when one or more components involved in the reaction are not a LIBID component. In this case, all reacting components must be defined with this entry. Each component participating in the reaction is considered to be made up of invariant atomic groups defined by the NAMES entry. i The i arguments are component numbers. Every reacting component must be included.

value Each value represents the stoichiometric amount of an invariant atomic group. Values are entered in the order used on the NAMES entry. Zero valued coefficients may be indicated by corresponding zero or blank entries. Refer to the examples at the end of this section. NAMES The NAMES entry supplies optional labels of the chemically

Chapter 14.3

GIBBS REACTOR 641

invariant atomic groups for more convenient reference. The labels appear as headings on the element matrix during input processing. Group names consist of one to four characters delimited by commas. The order of entry must correspond to the order used to enter the group coefficients with the associated COMPONENTS keyword. Blank entries result in default labels of the form ELMn, where n is the group number. For example, NAMES=AA,,BB,,CC results in the labels AA, ELM2, BB, ELM4, and CC. A maximum of 21 groups is allowed. As an example, consider the following participating components: LIBID 1,WATER / 2,METHANE / 3,DMF / 4,H2 /.../ & 7,CO2 / 8,N2 A matrix of invariant groups might be constructed as:

Constituent groups cno 1 2 3 4 7 8 Component WATER METHANE DMF HYDROGEN CO2 NITROGEN Formula H2O CH4 C3H7NO H2 CO2 N2 1 2 3.5 1 0 0 H2 O2 0.5 0 0.5 0 1 0 0 1 3 0 1 0 C N2 0 0 0.5 0 0 1

An appropriate ELEMENTS statement for this system is: ELEMENTS NAMES=H2, 02, C, N2, & COMPONENTS=1, 1, 0.5 / 2, 2,, 1 / & 3, 3.5, 0.5, 3, 0.5 / 4, 1 / & 7, 0, 1, 1 / 8,,,,1, & REACTANTS=1 / 2 / 3 / 4 / 7 / 8 For this example, all the components are present in the Component Library, so the COMPONENTS and NAMES entries are not normally required. If any NONLIB or PETRO components are present, the COMPONENT entry is required.

Chapter 14.3

GIBBS REACTOR 642

CONVERSION

APPROACH(utemp)=0.0, {RATE(urate)= i, value / ...}, {PERCENT= i, value / ...}

The optional CONVERSION statement defines data common to all reactions. Overspecification may cause a singular matrix, and should be avoided. APPROACH This specifies the overall temperature approach to chemical equilibrium for the reactor. A positive value indicates the equilibrium point will be calculated at a temperature above the reaction temperature. Used to enter fixed rates for selected components in the reaction products, RATE may be given on a molar (M) or weight (W) basis. The default basis is M. For example, a product rate of 150 pounds per time unit of component 3 could be specified by: RATE(W)= 3, 150 PERCENT This entry may specify the conversion percentage of selected reactive components present in the feed. For example, to constrain the overall equilibrium reaction to consume 45 percent of feed component 23 and 80 percent of feed component 15, use: PERCENT= 23, 45 / 15, 80

RATE

Specifying Reaction Set (optional)

Specification of the reaction set is optional. The reaction set from the reaction data section to be used in the reactor is specified on the RXSTOIC statement using the RXSET keyword. All the reactions belonging to that set will then be available to the reactor. The reactor can use only one reaction set. RXSTOIC RXSET=setid

The RXSTOIC statement is used to identify the reaction set to be used in the reactor. The reaction set specified using the RXSET keyword must be defined in the reaction data section. When multiple reactions are given, the reaction order taken and reported by the reactor unit is the same as that defined in the selected reaction set. All reactions in the reaction set are included in the reaction calculations.

Specifying Reactions (optional)

The REACTION statement is optional, and specifies the reaction from the reaction set to be used. The REACTION statements specify the coefficient matrix for a complete set of linearly independent chemical reactions involving all participating components. There should be one REACTION statement for each reaction and the associated APPROACH

Chapter 14.3

GIBBS REACTOR 643

statement. The following guidelines can be used to determine the set of independent chemical reactions. The number of chemical reactions (i.e., the number of REACTION statements) must equal the number of chemical species minus the number of effective atoms. Usually, the number of effective atoms is the number of atomic species. The number of effective atoms differs from the number of atomic species when two or more atoms always occur together in the same proportion. For example, consider the chlorination of ethylene:

C 2 H 4 + Cl 2 C 2 H 4 Cl 2

Keq

14.3-1

There are 3 atomic species (C, H, Cl), but C and H always occur in a 1:2 ratio. Therefore, the number of effective atoms is 2 (Cl and CH2). These two effective atoms represent the three chemical species, so only one chemical reaction is allowed. REACTION rxid The REACTION statement is the first statement in a pair of statements specifying a single reaction. It supplies the ID of the reaction defined in the reaction data section. APPROACH DT(utemp)=0.0 or EXTENT(urate)=i,value

The APPROACH statement optionally specifies the temperature approach or extent data for the reaction. This statement should immediately follow the REACTION statement.

DT

The DT entry specifies the difference between the reaction temperature and the temperature used to calculate the equilibrium point. A positive value indicates the equilibrium point will be calculated at a temperature above the reaction temperature. The EXTENT entry defines the amount of a specified component that participates in the reaction. The specified component is one of the reacting components included in the corresponding reaction. A positive value shifts the reaction toward the products, while a negative value shifts the reaction toward the reactants. As an example, assume the following reaction is endothermic and produces 125 moles per time unit of formaldehyde when run at 35 degrees below the equilibrium temperature:

EXTENT

4 (cno)

These conditions can be defined using a REACTION statement and an APPROACH statement: REACTION 1 APPROACH DT=-35, EXTENT=3, 125

Chapter 14.3

GIBBS REACTOR 644

The reaction stoichiometry must have been defined earlier for the reaction within a reaction set in the reaction data section.

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} Valid <param> entries are PRESSURE, DP, TEMP, and DUTY. Multiple DEFINE statements are allowed. Refer to Section 10.5 for a description of the DEFINE feature.

Thermodynamic Set Selection (optional)

METHOD SET=setid The METHOD statement allows selection of the desired thermodynamic method set when two or more sets appear in the Thermodynamic Data section of input. Refer to Section 10.2 for information about defining and selecting thermodynamic sets.

Examples
E14.3-1: Shift Reaction (Equilibrium Calculations)
Model the water gas reaction:

in the vapor phase at the temperature and pressure of the combined feed. The compositions of feed streams 1 and 3 are:

Rates, Moles/Hr cno 1 2 3 4 Component H20 C0 H2 C02 Stream 1 1970 1580 6880 960 Stream 3 5910 0 0 0

GIBBS UID=G1, NAME=SHIFT CONV

Chapter 14.3

GIBBS REACTOR 645

FEED 1, 3 PRODUCT V=5

E14.3-2: Combined methanation and shift reactions.

Methanate the synthesis gas in stream 7. Use the reactions and estimates of the composition for stream 9 as shown below.

Rates, moles/hour
cno 1 2 3 4 5 6 Component H20 C0 H2 C02 CH4 N2 Feed Stream 7 50 4150 12600 80 1420 880 Est. Product Stream 9 4000 50 200 100 6000 0

O ( ) (methanation) (shift)

1. 2. 3. 4. 5. 6. 7. 8.

Use ADIABATIC operation to remove heat at a rate of 380 million Btu/hr of heat. Estimate the reaction temperature at 650 F. Operate at a pressure of 90 psia. Set the overall temperature approach to 20 F below the system equilibrium temperature. Exclude nitrogen from all reactions. Use the product rate estimates shown above. Use only the invariant elemental groups H2, O2, and C. Limit the extent of the shift reaction to 140 pounds of carbon monoxide (CO).

RXDATA RXSET ID=1 REACTION ID=1 STOICHIOMETRY 2,-1/3,-3/5,1/1,1 REACTION ID=2 STOICHIOMETRY 2,-1/1,-1/4,1/3,1 $ UNIT OPERATION GIBBS UID=G2, NAME=GIBBS2 FEED 7

Chapter 14.3

GIBBS REACTOR 646

PRODUCT V=9 OPERATION ADIABATIC, DUTY(BTU/H)=-380, & TEMPERATURE(F)=650, PRESSURE(PSIA)=90 CONVERSION APPROACH(F)=-20 ELEMENTS REACTANTS=1,4000/2, 50/3,200/4,100/5,6000, & NAMES=H2,O2,C, & COMPONENTS=1,1,0.5/2,,0.5,1/3,1/4,,1,1/5,2,,1 RXSTOIC RXSET=1 REACTION 1 REACTION 2 APPROACH EXTENT(W,LB/HR)=2,140 All the components are present in the Component Library, so the COMPONENTS and NAMES entries are not required. Also, the value of DUTY is negative, indicating heat removal.

Chapter 14.3

GIBBS REACTOR 647

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Chapter 14.3

GIBBS REACTOR 648

14.4 Plug Flow Reactor

Keyword Summary Unit Identification (required)
PLUGFLOW UID=uid, {NAME=text}

Feeds and Products (required)

FEED sid, {sid, . . .} V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid} PRODUCT

Specifying Reaction Set (required)

RXSTOIC RXSET=setid

Specifying Reactions (optional)

REACTION rxid KINETIC COMPONENT=cno, PEXP(utemp, uweight, uvolume, press unit, utime)= 1.0, ACTIVATION(uenth) = 0.0, TEXPONENT = 0.0 KORDER i, expo /... Each KINETIC and KORDER statement must appear immediately following the corresponding REACTION statement.

Calculation Options (required)

OPERATION LENGTH(uleng)=value, DIAMETER(ufleng)=value, TUBES=1, PHASE=V or L, DPIN(upres)=0.0 or PIN(upres)=value, DP(upres)=0.0 or PRESSURE(upres)=value, POINTS=10, THERMAL, TEMPERATURE(utemp)=value or ADIABATIC, DUTY(uduty)=0.0, or COCURRENT or COUNTERCURRENT { } entries are optional values given are defaults
Chapter 14.4

( ) keyword qualifiers underlined keywords are default.

PLUG FLOW REACTOR 649

Calculation Options (optional)

RXCALC {CONCENTRATION or PARTIALPRESSURE or ACTIVITY or FUGACITY}, RUNGEKUTTA, {NSTEPS=20 or STEPSIZE(uleng)=value}, or {GEAR, TOLERANCE(upct)= 0.1}, or {LSODA, TOLERANCE (upct)=0.1}, {KINETICS(POWERLAW or SUBROUTINE or PROCEDURE) =id} TPROFILE(FRAC or PCT, uleng,utemp) location, temp { / location, temp / ... }, and/or PPROFILE(FRAC or PCT, uleng,upres) location, pres { / location, pres / ...}, or PROFILE(FRAC or PCT, uleng, utemp,upres) location, temp, pres {/location, temp, pres / ... }, PRINT PATH

Pressure Drop Calculation (optional)

OPENPIPE {DPCORR= BBM or BBP or OLIMENS or DEF or MB or GRAY or HB or DP1 or DP2}, DPTOL(upct)=1.0, FLOWEFF(upct)=100, {FRICTION=value}, AROUGH(uflen)=0.0018 or RROUGH, {NOACCEL} or PACKING {DPCORR= ERGUN or DP1 or DP2} CATALYST PDIAM(uflen)=value, PORO (uFrac) = value, SPHE = value or PSHAPE=SPHERICAL or PSHAPE = CYLINDRICAL , PLENGTH(uflen)=value

External Heating/Cooling (optional)

HOT or COLD FEED=sid {,sid, } V=sid and/or L=sid or M=sid, {W=sid}, {PIN(upres)=value or DPIN(upres)=0.0}, {POUT(upres)=value or DP(upres)=0.0}, {TOUT(utemp)=value } {HTCO, U(uhtco)=value}, or {TSTR, TIN(utemp)=value}

Chapter 14.4

PLUG FLOW REACTOR 650

User-Added Kinetics In-Line Procedure Data (optional)

DEFINE PDATA(elno) AS <unit type>=uid, <param> ..., or DEFINE PDATA(elno) AS STREAM=sid, <prop> ...

User-Added Kinetics Data (optional)

IDATA RDATA ivalue1, {ivalue2, ...}, value1, {value2, ...},

SUPPLEMENT elno, value, {value, ... / elno, value, ...}

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} Valid <param> entries are listed in Table 14.4-5.

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The PLUGFLOW reactor simulates a tubular reactor exhibiting plug flow behavior. The two basic assumptions defining plug flow are (1) no axial (longitudinal) mixing or heat transfer and (2) equal transit time through the reactor for all fluid elements. This unit calculates conversions for simultaneous reactions. Reaction rates are determined using either the built-in power law model or a custom kinetics algorithm provided as a User-Added Subroutine or In-Line Procedure. See Section 10.7 for a discussion on In-Line Procedures. Also, refer to the PRO/II Data Transfer and User-Added Subroutines Users Guide for information about creating and installing User-Added Subroutines. The module may operate in various modes, including adiabatic mode with or without heat duty specified, isothermal or fixed temperature profile mode, and either co-current or counter-current mode with an external heating or cooling stream. Counter-current thermal operation requires a defined outlet temperature for the external heating/cooling stream. When necessary, the reactor resets the inlet temperature and enthalpy of the external stream and prints a warning message. To simulate a fixed inlet temperature for the heating/cooling stream, use a CONTROLLER to vary the outlet temperature to obtain the desired inlet temperature.

Chapter 14.4

PLUG FLOW REACTOR 651

Pressure drop may be calculated rigorously using an an open pipe model (using the same correlations available in the Pipe unit operation), or as a packed bed using the Ergun equation. In addition, both open pipe and packed bed models allow the user to supply pressure drop correlations (user defined) via User-Added Subroutines. Pressure drops and composition changes are calculated simultaneously in each calculational element. Table 14.4-1 summarizes the input requirements of the various operational modes. Table 14.4-1 Plugflow Reactor Input Requirements Mode of Operation STATEMENT PLUG, FEED, and PRODUCT RXSTOIC REACTION, KINETICS, KORDER OPERATION RXCALC PROFILE or TPROFILE PPROFILE PRINT OPENPIPE PACKING HOT or COLD METHOD DEFINE PDATA IDATA, RDATA, SUPPLE Optional Optional Optional Optional Optional Optional Optional Optional Required Optional Optional Optional Optional Optional Optional Optional Optional Optional Optional Optional Optional Optional Optional Required Optional Optional Optional Optional Optional Optional Optional Optional Required Optional Optional Optional Optional Required Optional Required Optional Required Optional THERMAL Required ADIABATIC Required COCURRENT Required COUNTERCURRENT Required

Required Optional

Required Optional

Required Optional

Required Optional

Chapter 14.4

PLUG FLOW REACTOR 652

Input Description Unit Identification (required)

PLUGFLOW UID=uid, {NAME=text} The PLUGFLOW statement must appear as the first statement of each PLUGFLOW module. All entries are described in Section 10.2.

Feeds and Products (required)

FEED sid, {sid, . . .} V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid} Each PLUGFLOW module requires one FEED and one PRODUCT statement. All entries on both statements are general to all unit operations, as described in Section 10.2. PRODUCT

VLLE Calculations
The PLUGFLOW reactor does not support rigorous modeling of two liquid phases. VLLE thermodynamics do not apply to this module.

Specifying Reaction Set (required)

The reaction set from the reaction data section to be used in the reactor is specified on the RXSTOIC statement using the RXSET keyword. All the reactions belonging to that set and the data entered for these reactions will then be available to the reactor. The reactor can use only one reaction set. RXSTOIC RXSET=setid

The RXSTOIC statement is used to identify the reaction set to be used in the reactor. The reaction set specified using the RXSET keyword must be defined in the reaction data section. When multiple reactions are given, the reaction order taken and reported by the reactor unit is the same as that defined in the selected reaction set. All reactions in the reaction set are included in the reaction calculations.

Specifying Reactions (optional)

Each reaction is specified by a REACTION statement followed immediately by the KINETIC and KORDER statements. REACTION rxid

A REACTION statement is the first statement in a set of statements specifying a single reaction. It supplies the ID of the reaction. The stoichiometry, heat of reaction data, and

Chapter 14.4

PLUG FLOW REACTOR 653

kinetics data entered for the reaction in the reaction data section will be available to the reactor. KINETIC COMPONENT=cno, PEXP(utemp, uweight, uvolu, upres, utime)=1.0, ACTIVATION(uenth)=0.0, TEXPONENT=0.0 The KINETIC statement is used to identify the base component of each reaction. Other entries are optional and define the activation energy, pre-exponential (frequency) factor, and temperature exponent for the default power law kinetics. COMPONENT This entry identifies the base component used in the reaction conversion report. The component must be involved in the reaction as a reactant (not a product). It is defaulted to the base component of heat of reaction in the reaction data section.

The kinetic parameters, PEXP, ACTIVATION, and TEXPONENT, if input on the KINETIC statement are used to overwrite values of these parameters previously input in the reaction data section. If no kinetic data set was entered for the reaction in the reaction data section, then the defaults given below are used.

PEXP

This is the preexponential (frequency) factor for the rate expression of the power law kinetics model. The default value is PEXP=1.0 with all units defaulted to the units determined by the DIMENSION statement in the General Data Category.. The activation energy for the reaction, in thousands of specific enthalpy units per mole. The default value is zero. The available qualifiers are listed in the Specific Enthalpy class of dimensional units. Please refer to the Specific Enthalpy class of dimensions in Table 4.2 for a complete list of available dimensions. If missing, the specific enthalpy defaulted or supplied in the reaction data section is used. The temperature exponential factor in the rate equation. The default value of TEXPONENT is zero. i, expo/... The exponents or orders of component activities of reactants and products used in the power law expression are specified using the KORDER statement. I i is the component number

ACTIVATION

TEXPONENT KORDER

expo This entry is the exponent used for the reactant component activity when using the default power law expression. If omitted for a reactant, the power law uses the absolute value of the molar stoichiometric coefficient supplied by the coef entry on the STOIC statement of the reaction definition. Default values for product components are always zero.

Chapter 14.4

PLUG FLOW REACTOR 654

Calculation Options (required)

OPERATION LENGTH(uleng)=value, DIAMETER(ufleng)=value, TUBES=1, PHASE=V or L, DPIN(upres)=0.0 or PIN(upres)=value, DP(upres)=0.0 or PRESSURE(upres)=value, POINTS=10, THERMAL, TEMPERATURE(utemp)=value or ADIABATIC, DUTY(uduty)=0.0, or COCURRENT or COUNTERCURRENT The OPERATION statement is required to define the LENGTH and DIAMETER of the plug flow reactor. All other entries are optional. Table 14.4-2 lists the input requirements.

LENGTH

The LENGTH entry is required to specify the total effective length of the reactor. Default dimensions are feet for ENGLISH and meters for METRIC or SI. The DIAMETER entry is required to specify the inside diameter of the reactor tube. Default dimensions are inch for ENGLISH and millimeters for METRIC or SI. This entry declares the number of tubes in parallel in the reactor. The default is 1 tube. This optional entry specifies the reactor operation phase, where L=Liquid and V=Vapor. The default is vapor. DPIN indicates a pressure drop at the inlet below the pressure of the combined feed. PIN specifies the inlet pressure of the process feed streams to the reactor. If both DPIN and PIN are missing, the default is DPIN=0.0, the pressure of the combined feed. DP denotes the pressure drop through the reactor, while PRESSURE specifies the outlet pressure from the reactor. Both entries result in a uniformly constant pressure drop from inlet to outlet along the length of the reactor. If none of PRESSURE, DP or a pressure profile are specified, the default values are PRESSURE = PIN and DP = 0.0 The POINTS entry specifies the number of points along the length of the reactor included in the reactor profile printout. A maximum of 100 points is allowed. The default is 10 points. Presence of the THERMAL keyword indicates the default thermal mode of operation and implies a fixed reactor temperature or fixed temperature profile.

DIAMETER

TUBES PHASE DPIN or PIN

DP or PRESSURE

POINTS

THERMAL

Chapter 14.4

PLUG FLOW REACTOR 655

or ADIABATIC or COUNTER or COCURRENT TEMP

The ADIABATIC option selects the adiabatic mode of operation. This mode allows use of the DUTY entry to specify the addition or removal of heat. Either of these entries specifies an external heating or cooling stream configured either counter-currently or cocurrently to the process flow in the reactor. By default, no external stream exists. The TEMP entry specifies the reactor temperature for THERMAL (default mode) operation. If omitted, the reactor operates at the combined feed temperature. In ADIABATIC mode only, this entry specifies the heat duty in millions of energy units per time unit. A negative value indicates heat removal. Heat transferred to or from the reactor is distributed linearly along the length of the reactor. The default DUTY is 0.0.

or DUTY

Table 14.4-2 OPERATION Statement Input Requirements Mode of Operation KEYWORD LENGTH and DIAMETER TEMP THERMAL required optional optional optional optional optional optional optional optional optional optional optional optional optional optional optional optional optional optional optional optional optional optional ADIABATIC required COCURRENT required COUNTERCURRENT required

DUTY
DPIN or PIN DP or PRESSURE PHASE POINTS TUBES

Chapter 14.4

PLUG FLOW REACTOR 656

Calculation Options (optional)

RXCALC {CONCENTRATION or PARTIALPRESSURE or ACTIVITY or FUGACITY}, RUNGEKUTTA, {NSTEPS=20 or STEPSIZE(uleng)=value}, or {GEAR, TOLERANCE(PCT)= 0.1}, or {LSODA, TOLERANCE (PCT)=0.1}, {KINETICS(POWERLAW or SUBROUTINE or PROCEDURE) =id} The RXCALC statement and all entries on it are optional. Options allow declaring the activity basis and the integration method, and defining various calculation parameters. Other entries identify kinetic models supplied by the user as in-line procedures or as UserAdded Subroutines. CONCENTRATION or PARTIALPRESSURE or ACTIVITY or FUGACITY RUNGEKUTTA or GEAR or LSODA The appearance of one of these keywords selects the activity basis used in the rate equations. CONCENTRATION specifies the default basis of moles/volume. Similarly, PARTIALPRESSURE selects partial pressure, ACTIVITY selects the liquid-phase activity, and FUGACITY selects the vapor-phase fugacity as the basis used in the rate equations. These entries select the integration method. RUNGEKUTTA specifies the (default) fixed step size Runge-Kutta method. It is the preferred method when no steep concentration or temperature gradients exist along the length of the reactor. The variable step size GEAR method may be specified as an alternative to the Runge-Kutta method. The LSODA method is particularly suited for solving a system of stiff differential equations. Either entry is valid only with the Runge-Kutta integration method. NSTEPS defines the number of integration steps. Alternatively, STEPSIZE defines the integration step size in standard units of length. The default dimension of STEPSIZE is feet (English) or meters (metric or SI). If neither entry is used, the default is NSTEPS=20. Valid only with the GEAR and LSODA integration methods, this entry allows defining the integration-step tolerance as a percentage. The default value is 0.1 percent. This instructs the program to calculate rates of reaction using either a user-supplied algorithm or the default power law kinetics model shown in Table 10.8-1 This specifies the default power law kinetics described in Table 10.8-1. The id entry is invalid with this option.

NSTEPS or STEPSIZE

TOLERANCE

KINETICS

POWERLAW

Chapter 14.4

PLUG FLOW REACTOR 657

SUBROUTINE

This selects a User-Added Subroutine that calculates reaction rates. The id entry described below supplies the subroutine name. Keywords U1, U2, U3, U4, or U5 correspond to User-Added subroutines USKIN1, USKIN2, USKIN3, USKIN4, or USKIN5.The PRO/II User-added Subroutines Users Guide contains instructions for creating and installing User-added Subroutines. This option specifies an In-Line Procedure to perform reaction rate calculations. The id entry supplies the identifier of the procedure. It may contain up to eight characters. See Section 10.7 for a description of In-Line Procedures. When using either KINETICS(SUBROUTINE or KINETICS( PROCEDURE), the user must use the id entry to specify the name of the in-line kinetics procedure or the keyword for the FORTRAN subroutine.

PROCEDURE

id

TPROFILE(lbasis/lunit,tunit) location, temp { / location, temp / ... }, and/or PPROFILE(lbasis/lunit,punit) location, pres { / location, pres / ...}, or PROFILE(lbasis/lunit, location, temp, pres {/location, temp, pres / ... }, tunit,punit) TPROFILE, PPROFILE, and PROFILE statements are allowed only with the THERMAL (default) mode of operation. They specify optional temperature and/or pressure profiles throughout the length of the reactor. Each supplied profile must include at least one point. TPROFILE supplies the temperature profile while PPROFILE provides the pressure profile. If all locations of the temperature and pressure values coincide, the PROFILE statement may supply both the temperature and pressure profiles. Interpolated values are used for temperatures or pressures between specified locations. If the profile covers only part of the reactor, the final temperature or pressure applies to the remaining length. When given a single temperature, the reactor operates isothermally. If a single pressure is given, the reactor operates isobarically. The optional lbasis qualifier selects the basis for locating points along the reactor length. PCT indicates locations specified as percentages of total reactor length, while FRAC indicates locations specified as fractions of total reactor length. If no lbasis qualifier is provided, default of actual distance along reactor length is used. In this case, a unit qualifier for length can be provided. Moreover, unit qualifiers for temperature and pressure can also be specified. lbasis This optional qualifier selects the basis for locating points along the reactor length. PCT Indicates locations specified as percentages of total reactor length.

Chapter 14.4

PLUG FLOW REACTOR 658

FRAC indicates locations specified as fractions of total reactor length. loc This is the linear distance along the length of the reactor tube from the reactor entrance. By default, location is the actual distance along the reactor length. This entry is a temperature value at the position specified by the loc entry. This entry is a pressure value at the position specified by the loc entry.

temp pres

PRINT

PATH

The PRINT statement controls printout options. It is optional.

PATH

Presence of this keyword prints a trace of the reaction path used in calculating the heat of reaction. See the PRO/II Reference Manual for further discussion.

Pressure Drop Calculation (optional)

OPENPIPE DPTOL(PCT)=1.0, {DPCORR= BBM or BBP or OLIMENS or DEF or MB or GRAY or HB or DP1 or DP2}, FLOWEFF(PCT)=100, {FRICTION=value}, AROUGH(uflen)=0.0018 or RROUGH, {NOACCEL} or PACKING {DPCORR= ERGUN or DP1 or DP2} The presence of OPENPIPE statement indicates that there is no packing in the reactor. The OPENPIPE and PACKING statements are mutually exclusive. The absence of both of these statements implies an OPENPIPE with user specified pressures. DPTOL An optional relative convergence tolerance for the pressure drop calculations. The default allows a one percent maximum change in the calculated pressure drop per segment. The DPCORR entry selects the correlation method for calculating the pressure drop in the line. The absence of a DPCORR keyword implies no pressure drop calculation (pressure in the pipe is user supplied). The presence of DPCORR without a specified method defaults to the BBM correlation for OPENPIPE or the ERGUN method for PACKING. See Table 14.4-3 for available methods.

DPCORR

Chapter 14.4

PLUG FLOW REACTOR 659

Table 14.4-3 Plug Flow Reactor Pressure Drop Correlations

DPCORR= Description Open Pipe Correlations BBM BBP OLIMENS DEF MB GRAY HB DP1 or DP2 Beggs-Brill-Moody (The default for open pipe models.) Note the Beggs-Brill equation was not developed for the critical flow region. Beggs-Brill-Moody with Palmer modification to liquid holdup Olimens Dukler-Eaton-Flanigan Mukherjee-Brill Gray Hagedorn-Brown User-Added Subroutine

Packed Reactor Correlations

ERGUN DP1 or DP2 Ergun equation for packed beds (The default for packing.) User-Added Subroutine

AROUGH or RROUGH

AROUGH is the absolute roughness and RROUGH is the relative roughness of the pipe. The default value is an absolute roughness of 0.0018 inch (or equivalent). RROUGH is dimensionless. When using either of these entries, the roughness applies to the fitting as well as the line, when the PIPE unit includes calculations for both.

FLOWEFF

The flow efficiency, expressed as a percentage, enables linear adjustment of the calculated pressure drop to match actual conditions. Typically, decreasing FLOWEFF causes a corresponding increase in the calculated pressure drop. The default is 100 percent. Values greater than 100 are allowed. For accurate calibration of results, AROUGH and/or FRICTION are preferred to FLOWEFF. This entry allows the user to define the Moody friction factor. If not supplied, the PIPE unit calculates the Moody friction factor using the modified Colebrook-White equations. Presence of this keyword disables the acceleration pressure gradient. Under certain high velocity or high pressure drop conditions, the Beggs and Brill acceleration term becomes unrealistically large and dominates the equation. Dropping the term results in a better answer in this case.

FRICTION

NOACCEL

Chapter 14.4

PLUG FLOW REACTOR 660

CATALYST PDIAM(uflen)=value, PORO (FRACT) = value, SPHE = value or PSHAPE=SPHERICAL or PSHAPE = CYLINDRICAL , PLENGTH(uflen)=value PDIAM Diameter of the average catalyst particle. For spherical particles, the diameter of the sphere. For cylindrical particles, the diameter of the cylinder. For cylindrical particles only, the length of the cylinder. The shape of the particle. Options are: SPHERICAL Spherical particle. CYLINDRICAL Cylindrical particle. Sphericity of the catalyst Void fraction of packed bed

PLENGTH PSHAPE

SPHERICITY POROSITY

Note: If neither Sphericity (SPHE) nor Particle Shape (PSHAPE) are specified then the input defaults to SPHE = 1.0, which is equivalent to PSHAPE = SPHERICAL

External Heating/Cooling Utility Streams (optional)

HOT or COLD FEED=sid {,sid, } V=sid and/or L=sid or M=sid, {W=sid}, {PIN(upres)=value or DPIN(upres)=0.0}, {POUT(upres)=value or DP(upres)=0.0}, {TOUT(utemp)=value } {HTCO, U(uhtco)=value}, or {TSTR, TIN(utemp)=value}

Either of these optional statements is allowed only in the COCURRENT or COUNTERCURRENT mode of operation. The HOT statement defines an external heating stream, while the COLD statement specifies an external cooling stream.

FEED V, L or M, W

This required entry identifies the heating or cooling stream fed to the reactor. Only one stream identifier is allowed. These entries specify the phase condition of the external heating or cooling stream(s) leaving the reactor. Usage is the same as on the generalized PRODUCT statement described in Section 10.2. One of the combinations V or L or V and L or M is required. The water decant entry, W, is optional. PIN declares the inlet pressure of the heating or cooling stream. Alternatively, DPIN specifies a pressure drop below the pressure of the (feed) heating or cooling stream. When both entries are omitted, the inlet pressure is set to the pressure of the reactor feed stream.

PIN or DPIN

Chapter 14.4

PLUG FLOW REACTOR 661

POUT or DP

The POUT entry denotes the outlet pressure of the utility stream. Alternatively, the DP entry specifies a constant overall pressure drop for the heating or cooling stream. In either case, the pressure drop is a constant. Proceeding linearly from inlet to outlet, the pressure decreases linearly so the pressure profile of the utility is linear. If neither POUT nor DP is specified, default values are POUT = PIN, and DP = 0.0. The TOUT entry defines the outlet temperature of the utility stream. It is required only for the COUNTERCURRENT mode of operation to allow back-calculating of the inlet temperature. To simulate a fixed inlet temperature, use a controller to vary the outlet temperature (TOUT), and specify the inlet temperature (TIN). The HTCO entry is a flag that allows users to enter a heat transfer coefficient. The optional U entry defines the heat transfer coefficient 2 per unit of reactor tube wall area. The default value is 1.0 Btu/ft -hrF (English units). The TSTR entry is a flag that allows users to enter the inlet temperature of the inpet temperature of the combined hot or combined cold utility streams. The optional TIN keyword supplies the inlet temperature value.

TOUT

HTCO, U

TSTR, TIN

User-Added Kinetics In-Line Procedure Data (optional)

DEFINE PDATA(elno) AS <unit type>=uid, <param> ..., or DEFINE PDATA(elno) AS STREAM=sid, <prop> ... The PDATA and DEFINE statements allow transferring data between the PLUGFLOW unit operation and a user-supplied In-Line Procedure that performs reaction kinetics calculations. These statements are allowed only when using the KINETICS=PROCEDURE option on the RXCALC statement. See Section 10.5 for a description of the DEFINE statement. Also refer to Section 10.7 for information about defining In-Line Procedures.

User-Added Kinetics Subroutine or In-Line Procedure Data

(optional)
IDATA RDATA ivalue1, {ivalue2, ...}, value1, {value2, ...},

SUPPLEMENT elno, value, {value, ... / elno, value, ...} The IDATA, RDATA, and SUPPLEMENT statements allow transfer of data between the PLUGFLOW unit operation and a User-Added Subroutine or In-Line Procedure that performs reaction kinetics calculations. These statements are allowed only when using either the KINETICS=SUBROUTINE or the KINETICS=PROCEDURE option on the RXCALC statement. Refer to the PRO/II User-Added Subroutines Manual for information about creating, installing, and accessing user-added subroutines.

Chapter 14.4

PLUG FLOW REACTOR 662

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} Table 14.4-5 lists all valid <param> entries. Multiple DEFINE statements are allowed. Refer to Section 10.5 for a description of the DEFINE statement.

Table 14.4-5 Define Statement <param> Entries Keyword DIAMETER DP DUTY LENGTH PRESSURE TEMP RDATA(i) TUBES U ACTIVATION(i) PEXP(i) PRESSURE TOUT FLOWEFF FRICTION AROUGH RROUGH PDIAM PLENGTH Statement OPERATION OPERATION OPERATION OPERATION OPERATION OPERATION RDATA OPERATION OPERATION KINETIC KINETIC HOT or COLD HOT or COLD OPENPIPE OPENPIPE OPENPIPE OPENPIPE PACKING PACKING Description Inside diameter of reactor tube Pressure drop through reactor Duty of an adiabatic reactor Total effective reactor length Outlet pressure of the reactor OPERATION Isothermal reactor temperature Real data for user-added kinetics OPERATION Number of parallel reactor tubes HOT, COLD Heat transfer coefficient Activation energy of reaction i Frequency factor of reaction i Outlet pressure of the external heating/cooling stream Outlet temperature of extermal heating/cooling stream Flow efficiency Moody friction factor Absolute roughness Relative roughness Particle size diameter Cylindrical particle length

Chapter 14.4

PLUG FLOW REACTOR 663

SPHERICITY POROSITY

PACKING PACKING

Sphericity Void fraction

Thermodynamic Set Selection (optional)

METHOD SET=setid The METHOD statement selects the desired thermodynamic method set when two or more sets appear in the Thermodynamic Data section of input. Refer to Section 10.2 for a summary of thermodynamic options. See the Thermodynamic Data Keyword Manual for more complete information.

Examples
E14.4-1: Thermal mode operation
React 85 lb-moles of a 4 to 1 mixture of chlorine and propylene vapor to form allyl chloride in a plug flow reactor having 4 tubes, each 20 feet long, and an inside diameter of 11.94 inches. Assume an inlet pressure of 29.4 psia with a pressure drop of 10 psi, and use the simple temperature profile given below. The following reaction data apply:

REACTIONS: 1.

2. Rates of CI2 reaction (r1) in lb-moles ft at 29.4 psia:

3

r 1 = 2.1*1011 * e 27009.6 / RT *[C cl ]* C prop

]
]

r 2 =1.19 *10 7 * e 6811.98 / RT * [C cl ]* C prop

Heat of reaction at 179 F: 1. -48000 Btu/lb-mole Cl2 2. -79200 Btu/lb-mole Cl2 Temperature profile, reactor inlet: reactor mid-point: reactor outlet: 390 F, 500F, 800 F

Chapter 14.4

PLUG FLOW REACTOR 664

Problem input includes the following COMPONENT, STREAM, and REACTION data: TITLE COMPONENT DATA LIBID 1, CL2 / 2, PRLN / 3, ACL / 4, 12PR / 5, HCL STREAM DATA PROP STREAM=1, TEMPERATURE(F)= 390, PRESSURE(PSIA)= 29.4, RATE= 85, COMPOSITION= 0.2 / 0.8 RXDATA RXSET ID=RS1 REACTION ID=1 STOICHIOMETRY 1,-1/2,-1/3,1/5,1 HORX HEAT=-48, REFCOMP=1, REFPHASE=V, & REFTEMP(F)=179 KINETIC PEXP=2.1E11, ACTIVATION=27.0096 KPHASE DEFAULT=V REACTION ID=2 STOICHIOMETRY 1,-1/2,-1/4,1 HORX HEAT=-79.2, REFCOMP=1, REFPHASE=V,& REFTEMP(F)=179 KINETIC PEXP=1.19E7, ACTIVATION=6.81198 KPHASE DEFAULT=V The unit operation input data are: PLUG UID= RX1 FEED 1 PRODUCT V= V1 OPERATION LENGTH(FT)= 20, DIAMETER(INCH)= 11.94, & THERMAL, DP(PSI)= 10, PHASE=V, TUBES= 4 TPROFILE(FRAC) 0.0, 390 / 0.5, 500 / 1.0, 800 RXSTOIC RXSET=RS1 REACTION 1 KINETIC COMPONENT= 1 REACTION 2 KINETIC COMPONENT= 1

E14.4-2: Adiabatic Operation

Operate the plug flow reactor of Example 1 as an adiabatic reactor. Note that the TPROFILE statement is invalid for adiabatic operation. PLUG UID= RX2 FEED 1 PRODUCT V= V2 OPERATION LENGTH(FT)= 20, DIAMETER(INCH)= 11.94,& ADIABATIC, DP(PSI)= 10, PHASE= V, TUBES= 4 RXSTOIC RXSET=RS1 REACTION 1 KINETIC COMPONENT=1

Chapter 14.4

PLUG FLOW REACTOR 665

REACTION 2 KINETIC COMPONENT= 1

E14.4-3: Plug Flow With Co-current External Cooling Modify the reactor in Example E14.4-2 to operate as a co-currently cooled reactor. The cooling stream is the same as the reactor feed stream, except it is at a storage temperature of 80 F. The effective heat transfer coefficient (U-value) is 0.5 Btu/ft2-hr-F.
STREAM DATA PROP STREAM= 1, TEMPERATURE(F)= 390, & PRESSURE(PSIA)= 29.4, RATE= 85, COMPOSITION= 0.2/0.8 PROP STREAM= COOL, TEMPERATURE(F)= 80, & PRESSURE(PSIA)= 29.4, RATE= 85, COMPOSITION= 0.2/0.8

The unit operation input data are:

PLUG UID= RX3 FEED 1 PRODUCT V= V3 OPERATION LENGTH(FT)= 20, DIAMETER(INCH)= 11.94, & COCURRENT, DP (PSI)= 10, PHASE= V, TUBES= 4 COLD FEED= COOL, V= CL1, U= 0.5 RXSTOIC RXSET = 1 REACTION 1 KINETIC COMPONENT= 1 REACTION 2 KINETIC COMPONENT= 1

Chapter 14.4

PLUG FLOW REACTOR 666

14.5 CSTR
Continuously-Fed Stirred-Tank Reactor Keyword Summary Unit Identification (required)
CSTR UID=uid, {NAME=text}

Feeds and Products (required)

FEED sid, {sid, . . .} PRODUCT V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid}

Specifying Reaction Set (required)

RXSTOIC RXSET=setid

Specifying Reactions (optional)

REACTION rxid KINETIC COMPONENT=cno, PEXP (utemp, uwt, uvol, upres, utime)= 1.0, ACTIVATION(uenth) = 0.0, TEXPONENT = 0.0 KPHASE KORDER DEFAULT=L or V, {COMPONENT = i,phase/ j,phase/...} i, expo /...

Each KINETIC, KPHASE and KORDER statement must appear immediately following the corresponding REACTION statement.

Calculation Options (required)

OPERATION PHASE= L or V or BOIL, VOLUME(uliqvol)=value or VMAX(uliqvol)=value, DP(upres)= 0.0 or PRESSURE(upres)=value, {TEMPERATURE(utemp )=value} ISOTHERMAL , or ADIABATIC and DUTY(uduty)= 0.0, TMAX(K)= 3000, TMIN(K)= 1.0

{ } entries are optional values given are defaults

Chapter 14.5

( ) keyword qualifiers underlined keywords are default.

CSTR 667

Calculation Options (optional)

RXCALC {VAPOR=CONCENTRATION or PARTIALPRESSURE or FUGACITY}, {LIQUID= CONCENTRATION or FUGACITY or ACTIVITY} {KINETICS(POWERLAW or SUBROUTINE or PROCEDURE) =id} NONVOLATILE CHARGE (M or W) = i, value { /j, value ...} or FRACTION (M or W) = i, value { /j, value ...} PARAMETER BTRIAL = 3, DERIV =0.01, VESTIMATE(uliqvol) = value, TESTIMATE(utemp) =value FESTIMATE i, value {/j, value ...}

Tolerances (optional)
TOLERANCE TEMP (F) = 0.1, COMP = 1.0E-5, ENTH(uenth)= 1.0E-4

Print Options (optional)

PRINT PATH

User-Added Kinetics In-Line Procedure Data (optional)

DEFINE or DEFINE or DEFINE PDATA(elno) AS STREAM=sid, <prop> ... PDATA(elno) AS <unit type>=uid, <param> ..., PDATA(elno) AS value

User-Added Kinetics Data (optional)

DATA ivalue1, {ivalue2, ...}, RDATA value1, {value2, ...}, SUPPLEMENT elno, value, {value, ... /...}

Alternative Definition of Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} Valid <param> entries are listed in Table 14.5-5 <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Thermodynamic Set Selection (optional)

METHOD SET=setid

{ } entries are optional values given are defaults

Chapter 14.5

( ) keyword qualifiers underlined keywords are default.

CSTR 668

General Information
The CSTR module simulates a continuously fed, stirred tank reactor. It assumes that the stirring results in perfect mixing. The module may operate in adiabatic mode with or without heat duty specified, or in (the default) isothermal mode at a specified temperature or at the feed temperature, or in the constant volume operation for the boiling pot model. This module calculates conversions for simultaneous reactions. Reaction rates are expressed either with a power law model or through the use of customized kinetic reaction models provided as User-added Subroutines or In-Line Procedures. See Section 10.7 for a discussion on In-Line Procedures. Also refer to the PRO/II Data Transfer User-added Subroutines Users Guide for further information about installing user-supplied subroutines.

Input Description Unit Identification (required)

CSTR UID=uid, {NAME=text} The CSTR statement is required as the first statement of each reactor module. All entries are general to all unit operations and are described in Section 10.2.

Feeds and Products (required)

FEED sid, {sid, . . .} PRODUCT V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid} One FEED and one PRODUCT statement are required by each CSTR module. All entries on both statements are general to all unit operations. Refer to Section 10.2 for descriptions of their usage.

VLLE Calculations
The CSTR does not support rigorous modeling of two liquid phases. VLLE thermodynamics do not apply to this module.

Solids Handling
The CSTR does not support solid phase calculations.

Chapter 14.5

CSTR 669

Specifying A Reaction Set (required)

The reaction set from the reaction data section to be used in the reactor is specified on the RXSTOIC statement using the RXSET keyword. All the reactions belonging to that set and the data entered for these reactions will then be available to the reactor. The reactor can use only one reaction set. RXSTOIC RXSET=setid

The RXSTOIC statement is used to identify the reaction set to be used in the reactor. The reaction set specified using the RXSET keyword must be defined in the reaction data section. When multiple reactions are given, the reaction order taken and reported by the reactor unit is the same as that defined in the selected reaction set. All reactions in the reaction set are included in the reaction calculations.

Specifying Reactions (optional)

Each reaction is specified by a REACTION statement followed immediately by a KINETIC statement. Both statements are required to specify a reaction. REACTION rxid A REACTION statement is the first statement in a set of statements specifying a single reaction. It supplies the ID of the reaction. The stoichiometry, heat of reaction data, and kinetics data entered for the reaction in the reaction data section will be available to the reactor. KINETIC COMPONENT=cno, PEXP (utemp, uwt, uvol, upres, utime)= 1.0, ACTIVATION(uenth) = 0.0, TEXPONENT = 0.0

The KINETIC statement is optional and defines the base component, pre-exponential (frequency) factor, activation energy, and temperature exponent for each reaction. The default power law rate expression is shown in Table 10.8-1.

COMPONENT

This entry identifies the base component used in the reaction conversion report. The component must be involved in the reaction as a reactant (not a product). Its default is the base component of heat of reaction in the reaction data section.

The kinetic parameters, PEXP, ACTIVATION, and TEXPONENT, if input on the KINETIC statement, are used to overwrite values of these parameters previously input in the reaction data section. If no kinetic data set was entered for the reaction in the reaction data section, then the defaults given below are used. PEXP This is the preexponential (frequency) factor for the rate expression of the power law kinetics model. The default value is PEXP=1.0 with all units defaulted to the units determined by the DIMENSION statement in the General Data category. The activation energy for the reaction, in thousands of specific enthalpy units per mole. The default value is zero. The available qualifiers are listed in the Specific Enthalpy

ACTIVATION

Chapter 14.5

CSTR 670

class of dimensional units. Please refer to the Specific Enthalpy class of dimensions in Table 4.2 for a complete list of available dimesnions. If missing, the specific enthalpy defaulted or supplied in the reaction data section is used. TEXPONENT KPHASE The temperature exponential factor in the rate equation. The default value of TEXPONENT is zero. This entry specifies the component reaction phase defined in the reaction rate expression. Currently it is only accessed by the boiling pot reactor (PHASE=BOIL). DEFAULT This entry specifies the default reaction phase for the reacting component. The default is liquid phase. COMPONENT This entry specifies the reaction phase of each reacting component defined in the reaction rate expression. For reactants not specified here, they are defaulted to the reaction phase determined by the DEFAULT statement. KORDER i, expo/...

Right after KPHASE paragraph, add the KORDER paragraph just like that for the plug reactor in page 94-6.

Calculation Options (required)

OPERATION PHASE= L or V or BOIL, VOLUME(uvol)=value or VMAX(uvol)=value, DP(upres)= 0.0 or PRESSURE(upres)=value, {TEMPERATURE(utemp)=value} ISOTHERMAL , or ADIABATIC and DUTY(uduty)= 0.0, TMAX(K)= 3000, TMIN(K)= 1.0 The OPERATION statement is required to define the VOLUME of the reactor vessel. All other entries are optional. Input requirements are listed in Table 14.5-1.

PHASE

This optional entry specifies the reactor type, where L = Liquid, V = Vapor, and BOIL = Boiling Pot. The default is liquid. This entry specifies the volume of the reacting phase. For the vapor and liquid models, VOLUME is assumed to be the same as the reactor volume and is required. For the boiling pot model, the entry is optional and refers to the liquid phase

VOLUME

Chapter 14.5

CSTR 671

volume only. The units default to ft for ENGLISH or m3 for METRIC or SI. DP or PRESSURE DP denotes the pressure drop at the entrance to the reactor below the pressure of the combined feed. Alternatively, PRESSURE directly specifies the reactor pressure. The reactor always operates at constant pressure. If both PRESSURE and DP are omitted, the reactor operates at the pressure of the combined feed, and DP = 0.0. This optional entry defines the maximum reaction (liquid) phase volume for the boiling pot model to be used in calculating the reaction phase volume. The default is two times the estimated volume (VEST) or 100 m3 if no estimated volume is given. Default dimensions are ft3 for ENGLISH and m3 for METRIC or SI.

VMAX

Table 14.5-1 OPERATION Statement Input Requirements Mode of Operation VAPOR or LIQUID KEYWORD PHASE DP PRESSURE VOLUME ISOTHERMAL ADIABATIC TEMPERATURE DUTY TMIN TMAX VMAX ISO required optional optional required required optional ADIA required optional optional required required optional optional optional optional ISO required optional optional required optional optional BOILING POT ADIA required optional optional required optional optional optional optional optional VOLUME required optional optional required optional optional

ISOTHERMAL

Presence of the ISOTHERMAL keyword indicates the default isothermal mode of operation. In this mode, the reactor operates at a fixed temperature either specified by the TEMPERATURE entry or by default, at the temperature of the combined feed.

Chapter 14.5

CSTR 672

or ADIABATIC The ADIABATIC keyword selects the adiabatic mode of operation. This option allows use of the DUTY entry to specify the addition or removal of heat. TEMPERATURE, TMAX, and TMIN are optional entries for the adiabatic mode of operation. The TEMPERATURE entry specifies the reactor temperature for isothermal (default) mode of operation, and estimate of reactor temperature for adiabatic mode of temperature. If omitted, the reactor temperature (for isothermal mode) or temperature estimate (for adiabatic mode) default to the combined feed temperature. In ADIABATIC mode only, this entry specifies the heat duty in millions of energy units per time unit. A negative value indicates heat removal. The default is zero duty. The TMAX entry defines the maximum allowable temperature for the reactor. It is optional for all models. For the liquid or vapor models, it is set to 3000 K. For the boiling pot reactor, it will be estimated internally. The maximum allowed temperature is 3000 K. The TMIN entry defines the minimum allowed temperature for the reactor. It is optional for all models. For the liquid or vapor models, it is set to 1 K. For the boiling pot reactor, it will be estimated internally. The minimum allowed temperature is 1 K.

TEMPERATURE

or DUTY TMAX

TMIN

Calculation Options (optional)

RXCALC {VAPOR=CONCENTRATION or PARTIALPRESSURE or FUGACITY}, {LIQUID= CONCENTRATION or FUGACITY or ACTIVITY} {KINETICS(POWERLAW or SUBROUTINE or PROCEDURE) =id} The RXCALC statement and all entries on it are optional. Options allow declaring the activity basis. Other entries identify kinetic models supplied by the user as In-Line procedures or as User-Added Subroutines. VAPOR This entry specify the vapor phase activity basis for the reaction rate calculation. The allowed options are molar concentration, partial pressure or fugacity. This entry specifies the liquid phase activity basis for the reaction rate calculation. The allowed options are molar concentration, fugacity or activity. This entry instructs the program to calculate rates of reaction using either the default power law kinetics or a user-supplied procedure. If this entry is omitted, the reaction rates are computed by default

LIQUID

KINETICS

Chapter 14.5

CSTR 673

power-law kinetics in the form of the Arrhenius equation shown in Table 10.8-1 of Section 10.8. Refer to Section 10.7 for a description of In-Line Procedures, and to the PRO/II Data Transfer and Useradded Subroutines Users Guide for instructions to create and install User-Added Subroutines. POWERLAW This keyword specifies the default power law kinetics described in Table 10.8-1, for the PLUGLFOW reactor. The id entry is invalid with this option. or SUBROUTINE This option directs the CSTR module to use a User-added Subroutine written in FORTRAN to perform reaction rate calculations. The id entry described below supplies the subroutine identifier. or PROCEDURE This option directs the CSTR module to use a user-supplied In-Line Procedure to perform reaction rate calculations. The id entry described below supplies the name of the procedure. When selecting the KINETICS (SUBROUTINE or PROCEDURE) option, the user must supply an algorithm for calculating reaction rates. In this case, the ID entry must declare either the name of the In-Line kinetics procedure or an identifier for the installed FORTRAN subroutine. The name of the In-Line Procedure is limited to eight characters. Subroutines are identified by arguments U1, U2, U3, U4, or U5, corresponding to User-Added Subroutines USKIN1 through USKIN5, respectively.

NONVOLATILE CHARGE (M or W) = i, value { /i, value ...} or FRACTION (M or W) = i, value { /i, value ...} The NONVOLATILE statement is optional and available only to the boiling pot model to specify nonvolatile components. Nonvolatiles can be VL components and are specified as a fixed quantity of a fraction of the vessel liquid phase. These components also must not be in the feed stream. Material loss in the vapor product is possible and will be calculated. CHARGE FRACTION The CHARGE entry defines the amount of nonvolatile catalyst in the reactor in mole or weight units. The default is molal units. The FRACTION entry defines the mole or weight fraction of the nonvolatile components in the reaction liquid phase. The default unit is mole fraction. BTRIAL = value, DERIV = value, VESTI(uvol) = value, TESTI(utemp) = value

PARAMETER

Chapter 14.5

CSTR 674

The PARAMETER statement enables interaction and step control for the boiling pot model. BTRIAL The number of trials done with the BROYDEN approximation method before updating the Jacobian matrix. The default value is 3. This entry specifies the derivative step size multipliers in each iteration. The default value is 0.01 and the allowable range is 0.0001 to 0.1. The VEST entry defines the initial volume estimate for the boiling pot reactor model for the isothermal or adiabatic modes. This entry is optional and will be estimated by the program if no entry is given. The units default to ft3 for ENGLISH or m3 for METRIC or SI. The TEST entry defines the initial temperature estimate for the boiling pot reactor with fixed volume or with adiabatic calculations.

DERIV

VESTIMATE

TESTIMATE

FESTIMATE

i, value {/j, value ...}

This statement supplies estimates for the molar flow rates of individual components in the product stream. In some cases, providing estimates may expedite calculation convergence. This statement is optional.

i,j Value

Component numbers. This value is the estimated molar flow rate in the product stream of the component indicated by the cno entry. If missing, no estimate is assumed.

Tolerances (optional)
TOLERANCE TEMP(value) = value, COMP = value, ENTH = value The optional TOLERANCE statement allows specification of criteria of solution for the boiling pot reactor mode. TEMP This entry specifies the temperature tolerance between the calculated reactor temperature and the calculated product dew point. The default is 0.1F and the allowable range is 0.01 to 1.0F. This entry specifies the component mole fraction tolerance for the overall mass balance. The default is 1.0 E-5. The allowable range is 1.0 E-6 to 1.0 E-3. If the reactor model does not converge in 40 interations, this value will be relaxed by a factor of 10. This entry specifies the relative enthalpy error. The default value is 1.0 E-4 and the allowable range is 1.0 E-6 to 0.01.

COMP

ENTH

Chapter 14.5

CSTR 675

Print Options (optional)

PRINT PATH The PRINT statement controls printout options. It is optional. PATH Presence of this keyword prints a trace of the reaction path used in calculating the heat of reaction. See the PRO/II Reference Manual for a more detailed description.

User-Added Kinetics In-Line Procedure Data (optional)

DEFINE PDATA(elno) AS value or DEFINE PDATA(elno) AS <unit type>=uid, <param> ..., or DEFINE PDATA(elno) AS STREAM=sid, <prop> ... The PDATA and DEFINE statements allow data transfer between the CSTR module and a user-supplied In-Line Procedure that performs reaction kinetics calculations. These statements are allowed only when using the KINETICS= PROCEDURE option on the RXCALC statement. See Section 10.5 for a description of the DEFINE statement. Also refer to Section 10.7 for information about defining In-Line Procedures.

User-Added Kinetics Subroutine or In-Line Procedure Data

(optional)
DATA ivalue1, {ivalue2, ...}, RDATA value1, {value2, ...}, SUPPLEMENT elno, value, {value, ... /...} The IDATA, RDATA, and SUPPLEMENT statements allows data transfer between the CSTR module and a User-added Subroutine or In-Line Procedure that performs reaction kinetics calculations. These statements are allowed only when using the KINETICS=SUBROUTINE or KINETICS=PROCEDURE option on the RXCALC statement. Refer to the PRO/II User-added Subroutines Users Manual for information about creating, installing, and accessing User-added Subroutines.

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or

Chapter 14.5

CSTR 676

DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} DEFINE statements allow calculation-time definition of CSTR parameters by accessing data stored elsewhere in the flowsheet. Valid <param> entries are listed in Table 14.5-2. Multiple DEFINE statements are allowed. Refer to Section 10.5 for a description of the DEFINE statement.

Thermodynamic Set Selection (optional)

METHOD SET=setid The METHOD statement selects the desired thermodynamic method set when two or more sets appear in the Thermodynamic Data Category of input. Refer to Section 10.2 for information about defining and selecting thermodynamic sets. Table 14.5-2 Define Statement <param> Entries Keyword ACTIVATION( i ) DP DUTY PEXP( i ) PRESSURE TEMPERATURE VOLUME TMAX TMIN VMAX RDATA(i) Statement KINETIC OPERATION OPERATION KINETIC OPERATION OPERATION OPERATION OPERATION OPERATION OPERATION RDATA Description Activation energy of reaction i Pressure drop below combined feed to the reactor inlet Duty of an adiabatic reactor Frequency factor of reaction i pressure of the reactor Isothermal reactor temperature Total volume of reactor vessel Maximum allowable reactor temperature Minimum allowable reactor temperature Maximum reaction phase (liquid) volume for boiling pot model Real data for user-added kinetics

Chapter 14.5

CSTR 677

Examples
E14.5-1: Adiabatic operation
React 85 lb-moles of a 4 to 1 mixture of chlorine and propylene vapor to form allylchloride in an adiabatic CSTR having a volume of 83 cubic feet. Assume the reactor operates at the feed pressure of 29.4 psia with a maximum operating temperature of 1200 F. The following reaction data apply. REACTIONS: 1.

2. Rates of CI2 reaction (r1) in lb-moles ft at 29.4 psia:

3

r1 = 2.1*1011 * e 27009.6 / RT *[C cl ]* C prop

] ]

r2 =1.19 *10 7 * e 6811.98 / RT * [C cl ]* C prop

Heat of reaction at 179 F: 1. -48000 Btu/lb-mole Cl2 2. -79200 Btu/lb-mole Cl2

Problem input includes the following COMPONENT, STREAM, and REACTION data: TITLE COMPONENT DATA LIBID 1, CL2 / 2, PRLN / 3, ACL / 4, 12PR / 5, HCL STREAM DATA PROP STREAM= 1, TEMPERATURE(F)= 390, & PRESSURE(PSIA)= 29.4, RATE= 85, COMPOSITION= 0.2 / 0.8 RXDATA RXSET ID=RS1 REACTION ID=1 STOICHIOMETRY 1,-1/2,-1/3,1/5,1 HORX HEAT=-48, REFCOMP=1, REFPHASE=V, REFTEMP(F)=179 KINETIC PEXP=2.1E11, ACTIVATION=27.0096 KPHASE DEFAULT=V REACTION ID=2 STOICHIOMETRY 1,-1/2,-1/4,1 HORX HEAT=-79.2, REFCOMP=1, REFPHASE=V, REFTEMP(F)=179

Chapter 14.5

CSTR 678

KINETIC PEXP=1.19E7, ACTIVATION=6.81198 KPHASE DEFAULT=V The unit operation input data are: CSTR UID= CST1 FEED 1 PRODUCT V= V1 OPER VOLUME(CUFT)= 83, ADIABATIC, PHASE= V, & TMAX(F)=1200 RXSTOIC RXSET= RS1 REACTION 1 KINETIC COMPONENT= 1 REACTION 2 KINETIC COMPONENT= 1

E14.5-2: Isothermal operation

Hydrolyze acetic anhydride in two isothermal stirred tank reactors operating at the feed temperature of 15 C. The volume of the first reactor is 3.84 m3, and the volume of the second is 30 m3. The feed to the first reactor consists of 6 m3 per minute of acetic anhydride and water in a volumetric ratio of 1:7.5. The reaction is:

For this dilute solution, assume the rate of reaction of acetic anhydride is: reaction rate, kg-moles/m -min = 9.6 * C aa where Caa = acetic anhydride concentration in kg-moles/m3. Problem input includes the following data: TITLE DIMENSION METRIC, TIME= MIN COMPONENT DATA LIBID 1, ACETANHD / 2, WATER / 3, HAC STREAM DATA PROP STREAM=F1, TEMPERATURE=15, PRESSURE(ATM)=2, & RATE(LV)=6, COMPOSITION(LV)= 1, 1 / 2, 7.5, NOCHECK RXDATA RXSET UID=1 REACTION ID=RX1 STOICHIOMETRY 1,-1/2,-1/3,2 KINETIC PEXP=9.6, ACTIVATION=0.0 KPHASE DEFAULT=L KINETIC 1,1/2,0
3

Chapter 14.5

CSTR 679

The unit operation input data appears below. Note reactant 2 has a power law exponent of zero, resulting in a concentration term of unity for water. Also, the reaction activation energy is zero. Heat of reaction is computed using heat of formation data from the Component Library. CSTR UID= RX2A, NAME= TANK2A FEED F1 PRODUCT L= L2A OPERATION VOLUME= 3.84 RXSTOIC RXSET =1 REACTION RX1 KINETIC COMPONENT= 1 $ CSTR UID= RX2B, NAME=CST-RX-2B FEED V2A PRODUCT L= L2B OPERATION VOLUME= 30 RXSTOIC RXSET = 1 REACTION RX1 KINETIC COMPONENT= 1

E14.5-3: Boiling pot isothermal operation:

Reactants A and B are fed into the liquid phase of the reactor to produce vapor phase product C. The reaction is a catalytic reversible reaction, A + B = C. The reactor is operated at isothermal condition and the estimated maximum liquid phase volume in the reactor is 200 volume unit. RXDATA RXSET ID=RD1 REACTION ID=1 STOICHIOMETRY 1,-1/2,-1/5,0/3,1 REACTION ID=2 STOICHIOMETRY 3,-1/5,0/1,1/2,1 $ UNIT OPERATION CSTR UID=RX1, NAME=BPCSTR1 FEED S1 PRODUCT V=RV1 OPERATION PHASE=BOIL, TEMPERATURE=180, PRESSURE=1,& VMAX=200 RXCALC CONC RXSTOIC RXSET=RD1 $ A + B (+ CATALYST) REACTION 1 KINETIC COMPONENT=1, PEXP=1.0E08, ACTI=8.0 KINETIC 1,1/2,1/5,1

Chapter 14.5

CSTR 680

C (+ CATALYST) A + B REACTION 2 KINETIC COMPONENT=3, PEXP=3.0E14, ACTI=24.0 KINETIC 3,1/5,1 NONVOLATILE FRAC(M)=5,0.72

E14.5-4 Boiling pot operation with known liquid phase volume

The reaction in the following example is the chlorination of ethylene to produce EDC. The liquid phase volume is constant at 100 volume unit, while the reaction temperature is unknown. The estimated TMAX and TMIN (optional) are given here for the calculation of the reaction temperature and results. RXDATA RXSET UID=RS1 REACTION ID=RX1 STOICHIOMETRY 1,-1/2,-1/3,1 $ UNIT OPERATION CSTR UID=RX11, NAME= BPCSTR2 FEED F1 PRODUCT V=P1 OPERATION PHASE=BOIL, PRESSURE=1.0, VOLUME=100.0, & TMAX=150, TMIN=20 RXSTOIC RXSET=RS1 $ $ C2H4 + Cl2 C2H4C12 REACTION RX1 KINETIC COMPONENT=1, PEXP=5.0E-02, ACTI=-12.0

Chapter 14.5

CSTR 681

This page intentionally is left blank.

Chapter 14.5

CSTR 682

15 SOLIDS
Introduction
PRO/II software offers eight unit operation models capable of solving a wide variety of problems dealing with solid-liquid separation and equilibrium. Solids unit operation models in PRO/II software are different from traditional unit models because they are more dependent on physical configuration. The first six solids unit operation models are capable of both design and rating modes. In rating mode, a unit operation model is provided with the physical configuration of the unit. The resulting calculation provides performance results. In design mode, a unit operation model is provided with desired results. The model will then calculate the physical configuration that is required. The seventh unit operation - the MELTER/FREEEZER - allows for an arbitrary phase change for any component or group of components based on user selection. Heat balance is automatically taken into account. The eighth unit operation - the SOLIDS SEPARATOR - allows you to separate a specified fraction of a solid phase from a mixture of feed streams. The PRO/II component data structure and thermodynamic capabilities provide an advanced platform for modeling complex phase transformations. The solids structure is capable of handling both molecular-weight solids and non-molecularweight solids. True solids equilibrium capability is designed into PRO/II software. Each component that may exist in the solid phase must be a solid forming component as designated in the PRO/II component library or on the PHASE statement in the Component Data category. Chapter 2, Component Definition, of the Component Data Keyword Manual provides more information on the PHASE statement and its input requirements. Solid component calculations often require pure component property data not normally provided for other components, including NMP (normal melting point), HFUSION (heat of fusion), CP (heat capacity) and DENSITY(S) (solid density). These data are required to define liquid-solid or vapor-liquid-solid components capable of exhibiting a phase transition between the solid and liquid phases in the Dissolver and Crystallizer. Refer to chapter 7, Solid Component Properties, of the Component Data Keyword Manual for a complete listing of pure component data required for various PRO/II solids features. Chapter 8, Component Properties, in the same manual, provides more information on entering these solid component properties. Table 15-1 gives the required Thermodynamic Data category data when a solids handling unit operation is given.

Chapter 15

SOLIDS 683

Table 15-1 Thermodynamic Data Requirements for Solids Unit Operations UNIT OPERATION SOLIDS DRYER ROTARY DRUM FILTER FILTERING CENTRIFUGE COUNTERCURRENT DECANTER DISSOLVER CRYSTALLIZER MELTER/FREEZER LIQUID VISCOSIY no yes yes no conditional
1

SURFACE TENSION no yes yes no no no no

DIFFUSIVITY no no no no conditional no no

SLE K-VALUES no no no no yes yes yes

no no

1 Required when mass transfer kinetics are not specified.

For example,
METHOD ..., KVALUE(SLE)=DATA, DIFFUSIVITY=DATA, TRANS=PETRO

selects the user-supplied solubility and diffusivity data and petroleum based transport properties.
METHOD ..., KVALUE(SLE)=VANTHOFF, DIFFUSIVITY=WILKE, & TRANS=PURE

selects the van't Hoff predictive solubility method, the Wilke-Chang diffusivity method, and pure component based transport properties. See chapter 7, Solid Solubility Methods, in the Thermodynamic Data Keyword Manual for more input considerations.

Chapter 15

SOLIDS 684

15.1 SOLIDS DRYER

Keyword Summary Unit Identification (required)
DRYER UID=uid, {NAME=text}

Feeds and Products (required)

FEED PROD sid, {sid, ...}, OVHD=sid, BTMS=sid

Defining Operating Conditions (required)

Two specifications on the OPERATION statement: OPERATION or DP(upres)=0.0 or PRESSURE(upres)=value, TEMP(utemp)=value DP(upres)=0.0 or PRESSURE(upres)=value, DUTY(uduty)=value, {TEST=value} or TEMP(utemp)=value, DUTY(uduty)=value, {PEST(upres)=value} Using a DESIGN specification: OPERATION or TEMP (utemp)=value, {PEST(upres)=value} and DESIGN VFRACTION(WT or M)=value, PHASE= T or L, or RATE(WT or M, urate)=value, OVHD or BTMS, PHASE=T or L or MOISTURE(WT or M)=value, BTMS, or FRACTION(WT or M)=value and COMPONENT=i, j , OVHD or BTMS, PHASE=L, or PPM(WT or M)=value and COMPONENT=i, j , OVHD or BTMS, PHASE=L, {RTOL=0.01 or ATOL=value} { } entries are optional values given are defaults
Chapter 15.1

DP(upres)=0.0 or PRESSURE(upres)=value, TEMP(utemp)=value

( ) keyword qualifiers underlined keywords are default.

SOLIDS DRYER 685

Alternative Definition of DRYER Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>,<ref>} or DEFINE <param> AS STREAM=sid, <prop>, {<op>,<ref>}

Thermodynamic Set Selection

METHOD SET=setid

General Information
The DRYER is used to decrease the liquid content of a stream containing solids. Generally, the liquid being removed is water. The DRYER may be operated at a fixed temperature and pressure or at a fixed heat duty requirement. Alternatively, the pressure or temperature may be fixed and a design specification placed on one of the product streams, generally, the dried solid stream. Consult the PRO/II Reference Manual for a description of the DRYER computational algorithm.

Input Description Unit Identification (required)

DRYER UID=uid, {NAME=text} This must be the first statement of a DRYER unit. Section 10.2, Unit Operation Input, describes all optional entries.

Feeds and Products (required)

FEED sid, {sid, ...}, PROD OVHD=sid, BTMS=sid

The DRYER always has two products. The overhead product consists of the volatile components removed from the feed(s) and is in the vapor phase. The bottom stream is the dried stream, which is a mixed phase stream containing liquids and solids. OVHD BTMS The vapor product from the DRYER. The dry liquid/solid product from the DRYER.

{ } entries are optional values given are defaults

Chapter 15.1

( ) keyword qualifiers underlined keywords are default.

SOLIDS DRYER 686

Defining Operating Conditions (required)

The DRYER is an extension to the FLASH unit operation and as such requires that two degrees of freedom (one of which must be the temperature or the pressure) be specified. They may both be specified using the OPERATION statement, or one may be specified using the OPERATION statement and one using the DESIGN statement. If the OPERATION statement is omitted, the pressure drop defaults to 0.0 and a DESIGN specification must be provided. Specifying two degrees of freedom using the OPERATION statement: OPERATION or DP(upres)=0.0 or PRESSURE(upres)=value, DUTY(uduty)=value, {TEST(utemp)=value} or TEMP(utemp)=value, DUTY(uduty)=value, {PEST(upres)=value} PRESSURE or DP TEMP DUTY TEST PEST Used to fix the operating pressure of the DRYER. The default is a pressure drop of 0.0. Used to fix the operating temperature of the DRYER. Used to fix the duty of the DRYER in millions of energy units per time unit. Positive value indicates that the heat is added. Used to provide an estimate of the operating temperature of the DRYER when PRESSURE is specified. This is optional. Used to provide an estimate of the operating pressure of the DRYER when the TEMPERATURE is specified. This is optional. DP(upres)=0.0 or PRESSURE(upres)=value, TEMP(utemp)=value

Using a DESIGN specification: OPERATION or TEMP (utemp)=value, {PEST(upres)=value} and DESIGN or RATE(urate)=value, OVHD or BTMS, PHASE=T or L or MOISTURE(WT or M)=value, BTMS, or FRACTION(WT or M)=value and COMPONENT=i, j , OVHD or BTMS, PHASE= T or L, PPM(WT or M)=value and COMPONENT=i, j , OVHD or BTMS, PHASE= T or L, VFRACTION(WT or M)=value, PHASE= T or L, DP(upres)=0.0 or PRESSURE(upres)=value, TEMP(utemp)=value

or

{RTOL(ufrac)=0.01 or ATOL=value}

Chapter 15.1

SOLIDS DRYER 687

When a DESIGN specification is used, the OPERATION statement defines either the temperature or the pressure, but not both. The OPERATION statement entries are described above. Except for the case where the fraction of the feed vaporized (VFRAC) is specified, the DESIGN specification is made either on the overhead or on the bottom stream, and, therefore, either the OVHD or the BTMS keyword must be used. When FRACTION or PPM is selected, the component number(s) for the specified components must also be given using the COMPONENT entry. COMPONENT is an optional entry when RATE specifications are used. The DESIGN statement entries are as follows: OVHD or BTMS One of these keywords must be selected. If the VFRAC specification is selected, BTMS is not allowed. If MOISTURE is selected, OVHD is not allowed. For all other specifications one of these keywords indicates the stream to which the specification applies. When BTMS is used with a RATE specification, the default is the total liquid and solids (PHASE=T) bottom stream rate. Alternatively, PHASE=L may be selected, in which case the RATE refers to the liquid portion of the bottom stream. Similarly, when a VFRAC specification is used, the default is the fraction of the total (PHASE=T) feed vaporized. Alternatively, PHASE=L may be selected, in which case the VFRAC specification refers to the fraction of the liquid portion of the feed that is vaporized. ATOL The absolute tolerance for the specification.

PHASE

RTOL VFRACTION

The relative tolerance for the specification. The default is RTOL=0.01 or 1 percent. The fraction of the feed vaporized on a weight (WT) basis or a molar (M) basis. The default is weight. Molar may only be used if all solids have their molecular weights defined. The fraction may refer either to the total feed rate (PHASE=T and default) or to the liquid portion of the feed (PHASE=L). The BTMS keyword is not allowed with VFRAC. The flow rate of either the OVHD or BTMS stream on a weight (WT) basis or a molar (M) basis. The default is weight. Molar may only be used if all solids have their molecular weights defined. If COMPONENT is also used, then rate refers to the flow rate of a component or group of components. When RATE is used with the BTMS keyword, the rate may refer either to the total BTMS rate (PHASE=T and default) or to the liquid portion of the BTMS rate (PHASE=L).

RATE

Chapter 15.1

SOLIDS DRYER 688

MOISTURE

The moisture content of the BTMS stream on a weight (WT) basis or a molar (M) basis. The default is weight. Molar may only be used if all solids have their molecular weights defined. The definition is:

Moisture Content =
FRACTION

mass (or moles) of water mass (or moles) of total solids

The fraction of a particular component or group of components in the OVHD or BTMS stream on a weight (WT) basis or a molar (M) basis. The default is weight. Molar may be used only if all solids have their molecular weights defined. The COMPONENT entry is also required. PHASE=T is not allowed with this specification. PHASE=L must be entered. The parts per million of a particular component or group of components in the OVHD or BTMS stream on a weight (WT) basis or a molar (M) basis. The default is weight. Molar may be used only if all solids have their molecular weights defined. The COMPONENT entry is also required. PHASE=T is not allowed with this specification. PHASE=L must be entered.

PPM

COMPONENT=i,j

The component number range to be used with the DESIGN specification. This is required only for FRACTION and PPM specifications and is optional for RATE specifications. All components in the range 'i' through 'j' are included in the specification. If not specified, 'j' defaults to 'i'.

Alternative Definition of DRYER Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <prop>, {<op>,<ref>} DRYER parameters TEMP, PRESSURE, DUTY, and DP may be defined relative to any available stream<reference>property (Table 10.2-2) or unit operation <reference> parameters (Table 10.2-3). The DRYER supports a maximum of two DEFINE statements. Examples are given at the end of this section. Refer to Section 10.5 for a discussion of the DEFINE construct. <param> AS <unit type>=uid, <param>, {<op>,<ref>}

Thermodynamic Set Selection

METHOD SET=setid When more than one thermodynamic method set appears in the problem, the METHOD statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

Chapter 15.1

SOLIDS DRYER 689

Examples
E15.1-1: Water Evaporator Stream F101 is sent to the DRYER and separated into an evaporated vapor stream (V1) and a dried solids product, SL1. The DRYER is operated at 1 bar. The temperature and duty are calculated to achieve a 5 weight percent water content for the mixed phase (solid and liquid) product stream SL1. DRYER UID=E1, NAME=EVAP-101-1 FEED F101 PROD OVHD=V1, BTMS=SL1 OPERATION PRESSURE(BAR)=1.0 DESIGN BTMS, MOISTURE(W)=0.05

E15.1-2: Desiccator Stream FX is dried to produce a dry solid stream SX and a vapor stream VX. Component 4 is controlled to 500 parts per million by weight in the solid stream by the CONTROLLER CON1. The unit has a pressure drop of 40 mmHg and its temperature is estimated at 342 degrees F. Note that the requirement PHASE=L be given on the DESIGN statement. DRYER UID=E2, NAME=EVAP-101-2 FEED FX PROD OVHD=VX, BTMS=SX OPERATION DP(MMHG)=40.0, TEMP=342 CONTROLLER UID=CON1 SPEC STREAM=SX, RATE(W), COMP=4, PHASE=L, RATIO, & STREAM=SX, RATE(W), PHASE=S, VALUE=500.E-6 VARY DRYER=E2, TEMP, EST2=342.1, STEPSIZE=0.01 CPARAMETER ITER=40

E15.1-3: Water Evaporator using DEFINE's This example shows a feed stream F101 being raised in temperature by 35 degrees Celsius. The pressure is defined as being equal to the pressure on tray 13 in column C1. The duty is calculated. Since both the temperature and pressure are fixed, a DESIGN specification cannot be made. Stream SL1 is the dried solids stream. DRYER UID=E3, NAME=EVAP-101-3 FEED F101 PROD OVHD=V3, BTMS=SL3 DEFINE PRESSURE AS COLUMN=C1,TRAY=13, PRESSURE DEFINE TEMP(C) AS STREAM=F101, TEMP(C), PLUS 3

Chapter 15.1

SOLIDS DRYER 690

15.2 Rotary Drum Filter

Keyword Summary Unit Identification (required)
RFILTER UID=uid, {NAME=text}

Feeds and Products (required)

FEED PRODUCT sid, {sid, . . .} FILTRATE=sid, CAKE=sid

Selecting DESIGN or RATING Mode (required)

RATING or DESIGN DPMAX(upres)=value, WDRATIO=2.0 DIAMETER(uleng)=value, WIDTH(uleng)=value

Defining Operating Conditions (required)

OPERATION ANGLE(RAD or DEG or GRAD)=2.0945 or PSUBMERGED=value, RPM=value

Defining Properties of the Cake (optional)

CAKEPROPS POROSITY=0.45, PSOLIDS=80 or SPHERICITY=0.75 and DPARTICLE(uflen)=value, FRES(ucres)=0.2E+07, or SRES(uilen)=value and CFACTOR=0.0

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>}

Thermodynamic Set Selection (optional)

METHOD SET=setid

{ } entries are optional values given are defaults

Chapter 15.2

( ) keyword qualifiers underlined keywords are default.

ROTARY DRUM FILTER 691

General Information
The RFILTER is used to decrease the liquid content of a stream containing solids. The model assumes a rotating, horizontal drum partially submerged in a trough of slurry mixture which is to be filtered. The RFILTER may be operated in design or rating mode. In design mode the diameter and width of the drum are determined to meet a given maximum pressure drop. In rating mode, the pressure drop is calculated for a given diameter and width. Consult the PRO/II Reference Manual for a description of the RFILTER computational algorithm.

Input Description Unit Identification (required)

RFILTER UID=uid, {NAME=text}

This must be the first statement of a RFILTER unit. Section 10.2, Unit Operation Input, describes all optional entries.

Feeds and Products (required)

FEED sid, {sid, . . .} FILTRATE=sid, CAKE=sid PRODUCT

The RFILTER always has two products. The FILTRATE product consists of the liquid components removed from the feed(s) and contains no solids. The CAKE stream is a mixed phase stream containing predominantly solids with some liquids.
FILTRATE CAKE The pure liquid product from the RFILTER. The solid/liquid product from the RFILTER.

Selecting DESIGN or RATING Mode (required)

RATING or DESIGN DIAMETER(uleng)=value, WIDTH(uleng)=value DPMAX(upres)=value, WDRATIO=2.0

Either DESIGN or RATING must be selected. In RATING mode, the pressure drop is calculated. For DESIGN mode, the diameter is calculated. The keyword definitions are as follows:

Chapter 15.2

ROTARY DRUM FILTER 692

DIAMETER WIDTH DPMAX

For RATING mode, this is the diameter of the filter drum in course-length dimensions. For RATING mode, this is the width of the filter drum in course-length dimensions. For DESIGN mode, this is the maximum allowable pressure drop. If there are multiple feeds the pressure drop is measured from the lowest of the feed pressures. For DESIGN mode, this is the desired width to diameter ratio. The default is 2.0.

WDRATIO

Defining Operating Conditions (required)

OPERATION ANGLE(RAD or DEG or GRAD)=2.0945 or PSUBMERGED=value, RPM=value

The OPERATION statement is required. The rotational speed must be given. Either the angle of filtration or the percent the drum is submerged must be defined but these have default values. The keyword definitions are as follows:

ANGLE

or PSUBMERGED

The angle of filtration, defined as the angle subtended at the center of the drum by the portion of the filter that is submerged. The default is 2.0945 radians (120 degrees). The percent submerged, defined as the percentage of the filter drum area submerged in the liquid trough. The default is 33.33 percent. The relationship is: PSUB = ANGLE * 100.0/(2) The angle may be given in radians (RAD), degrees (DEG) or (GRAD). GRAD is similar to RAD, except that 400 degrees defines a circle compared to the normal 360 degrees. The default qualifier is (RAD).

RPM

The rotational speed of the drum in revolutions per minute. There is no default.

Defining Properties of the Cake (optional)

CAKEPROPS or SPHERICITY=0.75 and DPARTICLE(uflen)=value, FRES(ucres)=0.2E+07, POROSITY=0.45, PSOLIDS=80

Chapter 15.2

ROTARY DRUM FILTER 693

or SRES(uilen)=value and CFACTOR=0.0

The user is expected to supply cake properties as determined from laboratory experiments or actual operating unit measurements. If such data is not available, the model calculates the cake properties based on default values. Therefore, the CAKEPROPS statement is optional. If default values are used, the reported design conditions must be used with caution. However, the heat and material balance is unaffected by the cake properties. The percentage solids in the cake can be given directly (using PSOLIDS) or calculated from the sphericity of the particles and the particle diameter. The particle diameter can be defined directly using the DPARTICLE keyword or by the definition of a particle size distribution for the feed stream(s). As an alternative to giving the cake resistance to the filtrate, the user may give the specific resistance and compressibility of the cake. Keyword definitions are as follows:
POROSITY PSOLIDS

The porosity of the cake. The default is 0.45. The percentage of solids in the filter cake. The default is 80 percent. If the sphericity and particle diameter are defined, it is calculated. The sphericity of the particles in the cake. This entry is not required if PSOLIDS is given. It is used in conjunction with DPARTICLE to calculate PSOLIDS. The default is 0.75. The average particle diameter in the cake. If no particle size distribution is defined for the feed stream, then DPARTICLE may be given. It is used in conjunction with SPHERICITY to calculate PSOLIDS and is not required if PSOLIDS is used. The dimensions of DPARTICLE are fine-length. The specific cake resistance to the filtrate at the existing pressure drop. This has dimensions of course-length per weight. The default is 0.2E+07 m/kg or the equivalent in other dimensional units. FRES can be calculated from SRES and CFACTOR, if this is preferable. The specific cake resistance at unit pressure drop. This has dimensions course-length per weight. There is no default value. SRES is used in conjunction with CFACTOR to calculate FRES. Therefore, it is not required if FRES is given.

SPHERICITY

DPARTICLE

FRES

SRES

Chapter 15.2

ROTARY DRUM FILTER 694

CFACTOR

The compressibility factor of the cake. The default is 0. CFACTOR is used in conjunction with SRES to calculate the FRES. Therefore, it is not required if FRES is given.

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>}

RFILTER parameters, DIAMETER, WIDTH, DPMAX, WDRATIO, RPM, ANGLE, PSUBMERGED, PSOLIDS, POROSITY, FRES, SRES, CFACTOR, SPHERICITY and DPARTICLE may all be defined relative to any available stream/tray property (Table 10.2-2) or unit parameter (Table 10.2-3). Examples are given at the end of this section. Refer to Section 10.5 for a discussion of the DEFINE construct. The RFILTER supports a maximum of 12 DEFINE statements. Note that use of a DEFINE statement is equivalent to the direct use of the keyword and the appropriate rules must be obeyed. For example, if DIAMETER is DEFINEd, then a RATING statement must be present without DIAMETER entered on it. Under such circumstances, a DESIGN statement is also not allowed.

Thermodynamic Set Selection (optional)

METHOD SET=setid

When more than one thermodynamic method set appears in the problem, the METHOD statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

Examples
E15.2-1: Filter Drum Design In this example a rotary drum filter is to be designed. Stream F101 is fed to the RFILTER and separated into liquid product L101 and a filtered solids product, S101. The RFILTER is operated at the maximum pressure drop of 2.5 psia and a rotational speed of 1 revolution per minute. The diameter is determined subject to a width/diameter ratio of 1.0. The various cake properties are specified. The average particle diameter is calculated from the particle size distribution.

Chapter 15.2

ROTARY DRUM FILTER 695

RFILTER UID=D1,NAME=DRUM-102-1 FEED F101 PROD FILTRATE=L101, CAKE=S101 OPERATION RPM=1 DESIGN DPMAX(PSIA)=2.5, WDRATIO=1.0 CAKEPROPS PSOLIDS=95.0, POROSITY=0.4, FRES=1E+10

E15.2-2: Filter Drum Rating In this example the pressure drop is calculated based on an input diameter of 10 feet and drum width of 15 feet. Note that the angle of filtration has been changed to 100 degrees from the default of 120 degrees. The rotational speed is 1.5 revolutions per minute. A particle size distribution must have been defined for the feed stream. From this the average particle size is determined. Using this and the given sphericity, the percentage solids is calculated. PSOLIDS is not input in this example.
RFILTER UID=D2,NAME=DRUM-102-2 FEED F101 PROD FILTRATE=L101, CAKE=S101 OPERATION RPM=1.5, ANGLE(DEG)=100.0 RATING DIAMETER(FT)=10.0, WIDTH=15.0 CAKEPROPS SPHERICITY=0.7, FRES=2.2E+09, & POROSITY=0.4

E15.2-3: Filter Drum using DEFINEs This example shows a feed stream F101 being filtered to produce a solids-free liquid filtrate stream L101 and a mixed phase stream S101 which is mainly solid but contains some liquids. The drum filter is operated in rating mode but the diameter and width of the drum are defined using a CALCULATOR unit operation elsewhere in the flowsheet. Likewise, the percentage solids in the cake and the porosity are defined using the CALCULATOR. In this way, these properties can be calculated at run time subject to the values of other flowsheet variables. Only the cake resistance is fixed directly in the RFILTER input.
RFILTER UID=DD1,NAME=DRUM-102-3 FEED F101 PROD FILTRATE=L101, CAKE=S101 OPERATION RPM=1.5 RATING DEFINE DIAMETER AS CALCULATOR=CA1, RESULT(1) DEFINE WIDTH AS CALCULATOR=CA1, RESULT(2) DEFINE PSOLIDS AS CALCULATOR=CA1, RESULT(3) DEFINE POROSITY AS CALCULATOR=CA1, RESULT(4) CAKEPROP FRES=2.2E+09

Chapter 15.2

ROTARY DRUM FILTER 696

15.3 Filtering Centrifuge

Keyword Summary Unit Identification (required)
FCENTRIFUGE UID=uid, {NAME=text}

Feeds and Products (required)

FEED PRODUCT sid, {sid, . . .} FILTRATE=sid, CAKE=sid

Selecting DESIGN or RATING Mode (required)

DESIGN LDIAMETER(unit)=value,value,{value, ...}, LRPM=value, {value, value, ...}, and/or TYPE=text RATING DIAMETER=value, {RPM=value}, TYPE=text

Defining Operating Conditions (required)

OPERATION RLIQUID=0.738, RCAKE=0.79, RHEIGHT=0.9545

Defining Properties of the Cake (optional)

CAKEPROPS POROSITY=0.45, PSOLIDS=50 or SPHERICITY=0.75 and DPARTICLE(unit)=value, MRES(unit)=0.2E+07, SRES(unit)=value

Alternative Definition of FCENTRIFUGE Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>}

Thermodynamic Set Selection (optional)

METHOD SET=setid

{ } entries are optional values given are defaults

Chapter 15.3

( ) keyword qualifiers underlined keywords are default.

FILTERING CENTRIFUGE 697

General Information
The FCENTRIFUGE is used to decrease the liquid content of a stream containing solids. The most common types of filtering centrifuge are basket types. A slurry mixture to be filtered is fed to a rotating perforated basket lined with a cloth or mesh insert. This insert retains the solids as the liquid is forced through the basket by centrifugal force. The FCENTRIFUGE may be operated in design or rating mode. In design mode, a list of allowed bowl diameters (and optionally rotational speeds) is provided. One diameter and speed is selected from this list, which satisfies the required flowrate. In rating mode, the pressure drop is calculated for a given diameter and speed. Consult the PRO/II Reference Manual for a description of the FCENTRIFUGE computational algorithm.

Input Description Unit Identification (required)

FCENTRIFUGE UID=uid, {NAME=text} This must be the first statement of a FCENTRIFUGE unit. Section 10.2, Unit Operation Input, describes all optional entries.

Feeds and Products (required)

FEED sid, {sid, . . .} FILTRATE=sid, CAKE=sid PRODUCT

The FCENTRIFUGE always has two products. The FILTRATE product consists of the liquid components removed from the feed(s) and contains no solids. The CAKE stream is a mixed phase stream containing predominantly solids with some liquids.

FILTRATE CAKE

The pure liquid product from the FCENTRIFUGE. The solid/liquid product from the FCENTRIFUGE.

Selecting DESIGN or RATING Mode (required)

DESIGN LDIAMETER(unit)=value,value,{value, ...}, LRPM=value, {value, value, ...}, and/or TYPE=text RATING DIAMETER=value, {RPM=value}, TYPE=text

Either DESIGN or RATING must be selected. In RATING mode, the filtrate flow rate is calculated. For DESIGN mode, just to accommodate the filtrate flow, the diameter is selected from a list supplied by the user. As an alternative to supplying the TYPE of

Chapter 15.3

FILTERING CENTRIFUGE 698

filtering centrifuge, a list of rotational speeds may be provided. The keyword definitions are as follows:

LDIAMETER

For DESIGN only, enter a list of allowable diameters in courselength units. A corresponding list of rotational speeds may also be entered using the LRPM keyword. The best diameter is selected such that the maximum filtrate throughput of the centrifuge is just larger than the actual filtrate flowrate. For DESIGN only, enter a list of allowable rotational speeds corresponding to the list of allowable diameters given with the LDIAM keyword. As an alternative to this, enter the TYPE of centrifuge. For RATING mode, this is the diameter of the bowl in courselength dimensions. For RATING mode, this is the rotational speed of the bowl. If TYPE is given, RPM is optional. If TYPE is not specified and RPM value is not provided, then the default RPM is calculated based on the radius. For more information refer to Reference Manual. For either DESIGN or RATING mode, this is the type of centrifuge. It is used to calculate the rotational speed based on allowable centrifugal forces for the different types. It can be given as alternative to the rotational speed. Allowable types are:

LRPM

DIAMETER RPM

TYPE

Type

Description

WIDE DIFF AXIAL TORSION OSCIL

Wide Angle Differential Scroll Axial Vibration Torsional Vibration Oscillating

Refer to the PRO/II Reference Manual for a complete description of the speed calculation.

Defining Operating Conditions (required)

OPERATION RLIQUID=0.738, RCAKE=0.79, RHEIGHT=0.9545 The OPERATION statement is required. All entries have default values. The keyword definitions are as follows: RLIQUID RCAKE The ratio of the radius of the liquid surface to the radius of the centrifuge. The default is 0.738. The ratio of the radius of the filter cake surface to the radius of the centrifuge. The default is 0.79.

Chapter 15.3

FILTERING CENTRIFUGE 699

RHEIGHT

The ratio of the height of the centrifuge to the radius of the centrifuge. The default is 0.9545.

Defining Properties of the Cake (optional)

CAKEPROPS or SPHERICITY=0.75 and DPARTICLE(unit)=value, MRES(unit)=0.2E+07, SRES(unit)=value The user is expected to supply cake properties as determined from laboratory experiments or actual operating unit measurements. If such data is not available, the model calculates the cake properties based on default values. Therefore, the CAKEPROPS statement is optional. If default values are used, the reported design conditions must be used with caution. However, the heat and material balances are unaffected by the cake properties. The percentage solids in the cake can be given directly (using PSOLIDS) or calculated from the sphericity of the particles and the particle diameter. The particle diameter can be defined directly using the DPARTICLE keyword or by the definition of a particle size distribution for the feed stream(s). Keyword definitions are as follows: POROSITY PSOLIDS The porosity of the cake. The default is 0.45. The percentage of solids in the filter cake. The default is 50 percent. If the sphericity and particle diameter are defined, it is calculated. The sphericity of the particles in the cake. This entry is not required if PSOLIDS is given. It is used in conjunction with DPARTICLE to calculate PSOLIDS. The default is 0.75. The average particle diameter in the cake. If no particle size distribution is defined for the feed stream, then DPARTICLE may be given instead. It is used in conjunction with SPHERICITY to calculate PSOLIDS and is not required if PSOLIDS is used. The dimensions of DPARTICLE are finelength. The resistance of the filter cloth or screen to the filtrate. This has dimensions of reciprocal course-length. The default is 0.2E+07/m or equivalent in other dimensional units. The specific resistance of the cake. This has dimensions of course-length per weight. The default is 0.2E+07 m/kg or the equivalent in other dimensional units. POROSITY=0.45, PSOLIDS=50

SPHERICITY

DPARTICLE

MRES

SRES

Alternative Definition of FCENTRIFUGE Parameters (optional)

Chapter 15.3

FILTERING CENTRIFUGE 700

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} FCENTRIFUGE parameters, DIAMETER, RPM, POROSITY, MRES, SRES, RHEIGHT, RCAKE, RLIQUID, PSOLIDS, SPHERICITY, and DPARTICLE may all be defined relative to any available stream <reference>property (Tables 10.2-2 A-B) or unit operation <reference> parameters (Tables 10.2-3 A-H). Examples are given at the end of this section. Refer to Section 10.5 for a discussion of the DEFINE construct. The FCENTRIFUGE supports a maximum of nine DEFINE statements.

Thermodynamic Set Selection

METHOD SET=setid When more than one thermodynamic method set appears in the problem, the METHOD statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

Examples
E15.3-1: Filtering Centrifuge Design
In this example, a filtering centrifuge is to be designed. Stream F101 is fed to the FCENTRIFUGE and separated into liquid filtrate product L101 and a filtered solids product, S101. Three possible diameters are given. The centrifuge type is specified as a differential scrolling type. Knowledge of the type, along with a diameter, determines the filtrate throughput. The resistance of the cake and screen is given. The percentage solids content of the cake is determined using the default value for sphericity (0.75) and the particle size distribution of the feed which must have been given elsewhere. The cake porosity defaults to 0.45. Default values for the liquid surface radius, cake surface radius, and centrifuge height are used. The diameter and rotational speed is determined by choosing one of the supplied diameters, such that the maximum filtrate flow is just accommodated. FCENTRIFUGE UID=D1,NAME=FCEN-103-1 FEED F101 PROD FILTRATE=L101, CAKE=S101 DESIGN LDIAM(FT)=1.5,3.0,6.0,TYPE=DIFF CAKEPROPS MRES=1E+6, SRES=1.5E+5

Chapter 15.3

FILTERING CENTRIFUGE 701

E15.3-2: Filtering Centrifuge Rating

In this example, the filtrate flowrate is calculated based on an input bowl diameter of 3 feet and drum speed of 1000 rpm. Since the RPM is specified, the TYPE of centrifuge is not required. Feed stream F101 is separated into a filtrate stream L101 and a solids cake, S101. The height of the centrifuge is given as equal to its radius. The cake occupies 20 percent of the radius, and the liquid occupies 10 percent of the radius. Since PSOLIDS (percent solids) content is specified, a particle size distribution need not be defined for the feed stream. The cake porosity is given as 0.4. FCENTRIFUGE UID=D2,NAME=FCEN-103-2 FEED F101 PROD FILTRATE=L101, CAKE=S101 RATING DIAMETER(FT)=3.0, RPM=1000.0 OPER RHEIGHT=1.0, RCAKE=0.8, RLIQUID=0.7 CAKEPROPS PSOLIDS=80, POROSITY=0.4

E15.3-3: Filtering Centrifuge using DEFINEs

This example shows a feed stream F101 being filtered to produce a solids-free liquid filtrate stream L101 and a mixed phase stream S101, which is mainly solid but contains some liquids. The filtering centrifuge is operated in rating mode, but the diameter and speed of the bowl are defined using a CALCULATOR unit operation elsewhere in the flowsheet. Likewise, the percentage solids content of the cake and the porosity are defined using the CALCULATOR. In this way these properties can be calculated at run time, subject to the values of other flowsheet variables. Only the cake resistance and filter resistance are fixed directly in the FCENTRIFUGE input. The cake thickness, liquid layer thickness, and bowl height use default ratios to the bowl diameter. FCENTRIFUGE UID=DD1,NAME=FCEN-103-3 FEED F101 PROD FILTRATE=L101, CAKE=S101 RATING DEFINE DIAMETER AS CALCULATOR=CA1, RESULT(1) DEFINE RPM AS CALCULATOR=CA1, RESULT(2) DEFINE PSOLIDS AS CALCULATOR=CA1, RESULT(3) DEFINE POROSITY AS CALCULATOR=CA1, RESULT(4) CAKEPROP SRES=2.2E+09, MRES=1.5E+7

Chapter 15.3

FILTERING CENTRIFUGE 702

15.4 Counter- current Decanter

Keyword Summary Unit Identification (required)
CCDECANTER UID=uid, {NAME=text}

Slurry Feed Streams (required)

SLURRY FEED sid, {sid, . . .}

Wash Feed Streams (optional)

WASH FEED sid, {sid, ...},

Product Streams (required)

PROD OVERFLOW=sid, UNDERFLOW=sid

Selecting DESIGN or RATING Mode (required)

DESIGN or RATING STAGES=value STAGES=1,10,50, OVERFLOW or UNDERFLOW, RECOVERY=value and COMP=i, j

Defining Operating Conditions (required)

OPERATION LRATIO=value, WRATIO=0.0, DP=0.0 or PRESSURE=value

Alternative Definition of CCDECANTER Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>}

{ } entries are optional values given are defaults

Chapter 15.4

( ) keyword qualifiers underlined keywords are default.

COUNTERCURRENT DECANTER 703

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The counter-current decanter (CCDECANTER) models a multistage process of liquid dilution and solid separation. Each stage consists of a mixing step and a solids separation step. The overflow stream contains primarily liquid with a little entrained solids, and the underflow stream contains primarily solids with some entrained liquid. The model is intended for material balance calculations only and not for design analysis of parameters such as settling velocities, residence times, or particle diameters, and so on. The model can be used in rating mode with a single stage or with multiple stages. Every stage operates with the same overflow to underflow volumetric flowrate ratio and the same overflow to underflow solids mass concentration ratio. No external interstage feed or product streams are allowed. Such requirements can be modeled using several CCDECANTERs in series and recycle. The CCDECANTER is intended for use when it is desired to recover one or more liquid phase components from the slurry liquid, by countercurrent decantation with a solvent. The CCDECANTER can be used either as a clarifier or thickener, depending on the application. If the objective is a clear overflow, then the term clarifier is appropriate. If the objective is to concentrate the underflow, then the term thickener is appropriate. In either case, a slurry mixture is fed to the unit, and separation of the solid and liquid phases is achieved using gravity. This is sometimes referred to as sedimentation. However, note that rigorous sedimentation calculations are not performed. Solid separation calculations are based on straightforward separation factors. The CCDECANTER may be operated in design or rating mode. In design mode, the number of stages is determined within a designated range, to satisfy a specification of a liquid component recovery in either the overflow or underflow streams. In rating mode, the number of stages is fixed, and the overflow and underflow liquid compositions are calculated. Refer to the PRO/II Reference Manual for a description of the CCDECANTER computational algorithm.

Chapter 15.4

COUNTERCURRENT DECANTER 704

Input Description Unit Identification (required)

CCDECANTER UID=uid, {NAME=text}

This must be the first statement of a CCDECANTER unit. Section 10.2, Unit Operation Input, describes all optional entries.

Slurry Feed Streams (required)

SLURRY FEED sid, {sid, . . .}

At least one slurry feed stream must be given, and it must contain both liquid and solid phases.

Wash Feed Streams (optional)

WASH FEED sid, {sid, ...},

Wash streams are optional. If no WASH stream is provided, the unit performs as a solids separator only. Under these conditions, only RATING mode is allowed and not the DESIGN mode.

Product Streams (required)

PROD OVERFLOW=sid, UNDERFLOW=sid

The CCDECANTER always has two products. The OVERFLOW product consists of the liquid components in the feed(s) and normally contains ppm solids. The UNDERFLOW stream is a mixed phase stream containing predominantly solids with some liquid.

Selecting DESIGN or RATING Mode (required)

DESIGN STAGES=1,10,50, OVERFLOW or UNDERFLOW, RECOVERY=value and COMP=i, j or RATING STAGES=value

Either DESIGN or RATING must be used, not both. In DESIGN mode, the number of stages is selected to achieve a given liquid component recovery in either the OVERFLOW or UNDERFLOW streams, generally, the OVERFLOW stream. For DESIGN mode, a WASH feed must be present. In RATING mode, the number of stages is fixed, and the solids content in the product streams is calculated. Keyword definitions are as follows:

Chapter 15.4

COUNTERCURRENT DECANTER 705

STAGES

In RATING mode, enter the number of stages directly. In DESIGN mode, enter three numbers separated by commas. STAGES = min, max, fail The min and max entries are the minimum and maximum allowable number of stages and default to 1 and 10, respectively. (The calculated solids content is based on the next largest integer number for stages.) The fail entry must always be greater than or equal to the maximum number of stages, and it defaults to 50. If the number of stages required is greater than the max entry and less than the fail entry, then a warning message is printed, and the unit solves at the calculated number of stages. If the number of stages required is greater than the fail entry, then the unit fails to converge.

OVERFLOW or UNDERFLOW RECOVERY and COMP

The DESIGN specification is on the overflow stream. This is the default. The DESIGN specification is on the underflow stream. For DESIGN, enter the percentage recovery on a weight basis for a desired liquid phase component (COMP=i) or group of components (COMP=i, j). The number of stages is determined to meet this specification. The only basis for the recovery specification is weight.

Defining Operating Conditions (required)

OPERATION LRATIO=value, WRATIO=0.0, DP=0.0 or PRESSURE=value

This statement is required and defines the solids separation in each stage of the CCDECANTER. Both LRATIO and WRATIO must be given.
LRATIO

The ratio of the OVERFLOW volumetric flowrate to the UNDERFLOW volumetric flowrate from any stage. This is assumed to be the same for all stages. This value must be greater than 0.0. The ratio of the solids concentration in the OVERFLOW to the solids concentration in the UNDERFLOW on a mass basis. Concentration is defined as weight solids / volume liquid. This is assumed to be the same for all stages. The default is 0.0. The pressure drop across the unit which defaults to 0.0

WRATIO

DP

Chapter 15.4

COUNTERCURRENT DECANTER 706

or PRESSURE

The outlet pressure for the unit.

Alternative Definition of CCDECANTER Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>}

CCDECANTER parameters, WRATIO, LRATIO, and RECOVERY, may all be defined relative to any available stream/tray property (Table 10.2-2) or unit parameter (Table 10.2-3). Examples are given at the end of this section. Refer to Section 10.5 for a discussion of the DEFINE construct. The CCDECANTER supports a maximum of three DEFINE statements. Note that use of a DEFINE statement is equivalent to the direct use of the keyword. Therefore, the appropriate rules must be obeyed. For example, if RECOVERY is DEFINEd, then a DESIGN statement must be present without RECOVERY entered on it. Under such circumstances, a RATING statement is also not allowed.

Thermodynamic Set Selection

METHOD SET=setid

When more than one thermodynamic method set appears in the problem, the METHOD statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

Examples
E15.4-1: Countercurrent Decanter Design In this example, a countercurrent decanter is to be designed. A slurry stream F101 consisting of sodium hydroxide and calcium carbonate is fed to the first stage of the decanter, and a wash stream F102 of water is fed to the last stage. They are separated into an underflow product S101 and an overflow product, L101. The number of stages is to be determined (within the default range of 1 to 10) such that the recovery of sodium hydroxide (component 1) in stream L101 is at 80.0 percent on a weight basis. The volumetric ratio of overflow to underflow is 2.0, and the mass ratio of solids concentration in the overflow with respect to the underflow is 0.0.
CCDECANTER UID=D1,NAME=CCDE-104-1 SLURRY FEED F101

Chapter 15.4

COUNTERCURRENT DECANTER 707

WASH FEED F102 PRODUCT OVERFLOW=L101, UNDERFLOW=S101 DESIGN RECOVERY=80.0, COMPONENT=1 OPERATION LRATIO=2.0, WRATIO=0.0

E15.4-2: Counter Current Decanter Rating In this example, slurry feed stream F101 and wash feed stream F102 are fed to the mixing sections of the first and last stages respectively, of a counter current decanter with 4 stages. The overflow product is designated as stream L101, and the underflow product is designated S101. The operating parameters are the same as discussed in Example 1 above. The amount of sodium hydroxide lost with the underflow is determined.
CCDECANTER UID=D2,NAME=CCDE-104-2 SLURRY FEED F101 WASH FEED F102 PRODUCT OVERFLOW=L101, UNDERFLOW=S101 RATING STAGES=4 OPERATION LRATIO=2.0, WRATIO=0.0

E15.4-3: Counter Current Decanter using DEFINEs This is the same as example 2 above, except that the OPERATIONS data are DEFINED as being the results of a CALCULATOR unit operation which exists somewhere else in the flowsheet. This enables this data to be determined at run time based on other flowsheet values, if appropriate.
CCDECANTER UID=DD1,NAME=CCDE-104-3 SLURRY FEED F101 WASH FEED F102 PROD OVERFLOW=L101, UNDERFLOW=S101 RATING STAGES=4 DEFINE WRATIO AS CALCULATOR=CA1, RESULT(1) DEFINE LRATIO AS CALCULATOR=CA1, RESULT(2)

Chapter 15.4

COUNTERCURRENT DECANTER 708

15.5 Dissolver
Keyword Summary Unit Identification (required)
DISSOLVER UID=uid, {NAME=text}

Feed Streams (required)

FEED sid, {sid, . . .}

Product Streams (required)

PROD OVHD=sid, BTMS=sid

Defining Operating Conditions (required)

OPERATION SOLUTE=i, SOLVENT=j, PRESSURE(unit)=value or DP(unit)=0.0, TEMP(unit)=value or DT(unit)=0.0 or DUTY(unit)=value, CSPEST=value

Defining Additional Printout (optional)

PRINT CSD

Selecting DESIGN or RATING Mode (optional)

DESIGN or RATING VOLUME(unit)=value DRATE(unit)=value or DFRACTION=value

Defining Mass Transfer (optional)

MASSTRANS DKC(m)=0.002, {AKC=value and BKC=value}

Alternative Definition of DISSOLVER Parameters (optional)

DEFINE or { } entries are optional values given are defaults
Chapter 15.5

<param> AS <unit type>=uid, <param>, {<op>, <ref>} ( ) keyword qualifiers underlined keywords are default.
DISSOLVER 709

DEFINE

<param> AS STREAM=sid, <param>, {<op>, <ref>}

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
Mass transfer controlled dissolution is a unit operation used in both organic and inorganic processes. The most common is the stirred tank dissolver, in which the liquid is assumed to be well mixed. The primary objective of the dissolver is to transform crystals in solution from the solid to the liquid phase. For a given feed particle size distribution (PSD) and operating condition, this model calculates the volume of the dissolver in design mode or the exit PSD in rating mode when the volume is specified. The unit will automatically calculate any required heat duty based on specified operating conditions. If required, the heat exchanger is considered an integral part of the unit. The mass transfer coefficient, Kc, depends on particle size, mixing intensity, liquid viscosity, and diffusivity of the solute. In addition, Kc increases with decreasing particle size when the particle diameter is sufficiently small. The user may enter data for calculating the mass transfer coefficient, Kc, or allow PRO/II software to calculate Kc using Treybals method. Binary diffusivity data may be entered in the Thermodynamic Data Category (Section 8). Refer to the PRO/II Reference Manual for a description of the DISSOLVER computational algorithm.

Input Description Unit Identification (required)

DISSOLVER UID=uid, {NAME=text}

This must be the first statement of a DISSOLVER unit. Section 10.2, Unit Operation Input, describes all optional entries.

Feed Streams (required)

FEED sid, {sid, . . .}

At least one feed stream must be given. If more than one feed is declared, the feed pressure is assumed to be the lowest of the feed stream pressures. An adiabatic flash is performed to determine the feed temperature.

Product Streams (required)

Chapter 15.5

DISSOLVER 710

PROD

OVHD=sid, BTMS=sid

The DISSOLVER must have both an OVHD and BTMS product. If no vapor is generated, the OVHD is a null stream. The BTMS stream can be a mixed phase stream containing any remaining solid crystals with liquids, or it may be all liquid.

Defining Operating Conditions (required)

OPERATION SOLUTE=i, SOLVENT=j, PRESSURE(unit)=value or DP(unit)=0.0, TEMP(utemp)=value or DT(utemp)=0.0 or DUTY(uduty)=value, CSPEST=value

The SOLUTE and SOLVENT components must be identified on the OPERATION statement. The SOLUTE is the component which is expected to dissolve. The SOLVENT component is used as an aid in model convergence and is typically the predominant liquid phase component. The operating temperature or the heat exchanger duty or the temperature rise may be given. If none is given, the temperature rise defaults to zero. The pressure drop defaults to zero if not given. Valid operating conditions are DUTY or TEMP (or DT) with PRESSURE (or DP).
SOLUTE SOLVENT TEMP or DT Or DUTY DP or PRESSURE CSPEST

Enter the component number for the crystal solute. Enter the component number for the predominant component of the solvent. The crystallizer operating temperature. The temperature increase across the DISSOLVER. A negative value implies a temperature decrease. The default is 0.0. The heat duty in the DISSOLVER in millions of energy unit per time unit. The pressure drop across the DISSOLVER. This defaults to 0.0. The operating (outlet) pressure. Estimate of the concentration of solute in the BTMS product. This is optional.

Defining Additional Printout (optional)

Chapter 15.5

DISSOLVER 711

PRINT

CSD

Adding the PRINT statement requests auxiliary printout, which includes tables of fractions and population densities for the feed and product streams, as a function of the crystal size distribution.

Selecting DESIGN or RATING Mode (required)

DESIGN or RATING VOLUME(unit)=value DRATE(unit)=value or DFRACTION=value

Either DESIGN or RATING can be selected, not both. For RATING, the DISSOLVER volume must be given. For DESIGN, enter one (and only one) of the two possible design criteria. The required volume is then calculated.

DRATE or DFRACTION VOLUME

The dissolution rate of crystals in weight units per time. The fraction of the total solute in the combined feeds that is to be dissolved. For RATING mode only, enter the DISSOLVER volume in liquid volume units.

Defining Mass Transfer (optional)

MASSTRANS DKC(m)=0.002, {AKC=value and BKC=value}

This statement is used to define the terms in the mass transfer coefficient expression:

Kc = AKC/D + BKC/(D ** 0.1733)

where: Kc D and
AKC BKC DKC

15.5-1

= mass transfer coefficient, m/sec = crystal diameter, m

2

constant with dimensions m /s constant with dimensions consistent with D in meters. If AKC is given, BKC must also be given. Threshold diameter. By default, given in meters. When D is greater than DKC, the mass transfer expression is evaluated at DKC.

Chapter 15.5

DISSOLVER 712

When D is less than or equal to DKC, the mass transfer expression is evaluated at D. If the MASSTRANS statement is not given, the DISSOLVER uses the Treybal method to calculate the mass transfer coefficient. This method requires that the DIFFUSIVITY method be provided in the Thermodynamic data Catagory. Further details are available in the PRO/II Reference Manual.

Alternative Definition of DISSOLVER Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>}

DISSOLVER parameters TEMP, DT, PRESSURE, DP, DUTY, VOLUME, AKC, BKC, DRATE, AND DFRACTION may all be defined relative to any available stream/tray property (Table 10.2-2) or unit parameter (Table 10.2-3). Examples are given at the end of this chapter. Refer to Section 10.5 for a discussion of the DEFINE construct. The DISSOLVER supports any number of DEFINE statements.

Thermodynamic Set Selection (optional)

METHOD SET=setid

When more than one thermodynamic method set appears in the problem, the METHOD statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

Examples
E15.5-1: DISSOLVER Design Determine the DISSOLVER volume such that the dissolution rate of crystals of the solute component is 1600 LB/HR. Two feed streams are present. The solute is defined as component number 3; the solvent is component number 1. The slurry product is S1, and the remaining components leave in stream V1. The DISSOLVER operating temperature is given as 10 degrees greater than the feed and a pressure drop is given as 0.5 PSI. The mass transfer rate is calculated using the Treybal method.

Chapter 15.5

DISSOLVER 713

DISSOLVER UID=D1, NAME=DISS-105-1 FEED FD1, WASH PRODUCT OVHD=V1, BTMS=S1 PRINT CSD OPERATION SOLUTE=2, SOLVENT=3, DT=10, DP=0.5 DESIGN DRATE=1600

E15.5-2: DISSOLVER Rating This DISSOLVER is essentially the same as the previous example, except that it operates in rating mode. The volume is fixed at 40 cubic feet and the crystal production rate is calculated. Instead of giving the operating temperature, the duty of the unit is given as 0.2 million Btu/hr. The total pressure drop is given.
DISSOLVER UID=D1, NAME=DISS-105-2 FEED FD1, WASH PRODUCT OVHD=V1, BTMS=S1 PRINT CSD RATING VOLUME(FT3)=40 OPERATION SOLUTE=2, SOLVENT=3, & DUTY(BTU/H)=0.2, DP=0.5

E15.5-3: DISSOLVER using DEFINEs This DISSOLVER is the same as the previous example except that the duty and the mass transfer coefficient constants are computed in a CALCULATOR unit operation prior to executing the DISSOLVER.
DISSOLVER UID=D1, NAME=DISS-105-3 FEED FD1, WASH PRODUCT OVHD=V1, BTMS=S1 PRINT CSD RATING VOLUME(FT3)=1214.3 OPERATION SOLUTE=2, SOLVENT=3, DP=0.5 MASSTRANS DEFINE DUTY(BTU/H) AS CALC=CAL1, RESULT(1) DEFINE AKC AS CALC=CAL1, RESULT(2) DEFINE BKC AS CALC=CAL1, RESULT(3)

Chapter 15.5

DISSOLVER 714

15.6 Crystallizer
Keyword Summary Unit Identification (required)
CRYSTALLIZER UID=uid, {NAME=text}

Feed Streams (required)

FEED sid, {sid, . . .}

Product Streams (required)

PROD OVHD=sid, BTMS=sid

Defining Operating Conditions (required)

OPERATION SOLUTE=i, SOLVENT=j, TEMP(utemp)=value or DUTY(uduty)=value, DP(upres)=0.0 or PRESSURE(upres)=value, DT(utemp)=value or RECIRCULATION(ulvrate)=value

Defining Crystal Characteristics (optional)

CCALC SHAPE=1.0

Defining Additional Printout (optional)

PRINT CSD

Selecting DESIGN or RATING Mode (required)

DESIGN or RATING VOLUME(unit)=value PRATE(unit)=value or PFRACTION=value MT(unit)=value or SSRATIO=value

Defining Crystal Growth Rate (required)

GROWTH KG(unit)=value, GEXPONENT=1.0

Defining Crystal Nucleation Rate (required)

NUCLEATION KB(unit)=value, RPM=100.0, BEXPONENT=0.0,1.0,0.0,0.0

{ } entries are optional values given are defaults

Chapter 15.6

( ) keyword qualifiers underlined keywords are default.

CRYSTALLIZER 715

Alternative Definition of CRYSTALLIZER Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
Crystallization is used in industrial processes for the manufacturing of organics, inorganics, fertilizers, biochemicals, and polymers. The primary objective of the crystallizer is to transform a supersaturated solution into a mixed solid/liquid crystal slurry.

Figure 15.6-1 Crystallizer Model The crystallizer is simulated as a Mixed Suspension Mixed Product Removal (MSMPR) model. The model allows feed streams with or without crystals. The model currently does not account for breakage or agglomeration of crystals. The crystallizer unit consists of several component parts, as Illustrated by Figure 15.6-1.

Chapter 15.6

CRYSTALLIZER 716

If an operating temperature or duty is supplied, a feed heat exchanger is employed. If a differential temperature or recirculation rate is supplied, a recirculation calculation is employed. There are two liquid-solid equilibrium methods available in PRO/II software, the vant Hoff and solubility. The vant Hoff method provides a good representation for near ideal solutions which include most organic crystallization systems. A polynomial expression for the solubility as a function of temperature should be used when data are available and with inorganic systems. A transport properties method must also be specified by the user. Crystallization occurs in supersaturated solutions. Formation of new crystals (nucleation) may result from any one, or a combination of different mechanisms. Secondary nucleation usually has a predominant influence and is the one considered in the model. As with nucleation, growth rate can also be a complex differential expression. For engineering design purposes, an empirical power law relationship is typically found to be adequate. Refer to the PRO/II Reference Manual for a desription of the CRYSTALLIZER computational algorithm.

Input Description Unit Identification (required)

CRYSTALLIZER UID=uid, {NAME=text} This must be the first statement of a CRYSTALLIZER unit. Section 10.2, Unit Operation Input, describes all optional entries.

Feed Streams (required)

FEED sid, {sid, . . .} At least one feed stream must be given. If more than one feed is declared, the feed pressure is assumed to be the lowest of the feed stream pressures. An adiabatic flash is performed to determine the feed temperature.

Product Streams (required)

PROD OVHD=sid, BTMS=sid The CRYSTALLIZER must have a BTMS product which is a mixed phase stream containing solid crystals in liquid. The OVHD stream is required and consists of any vapor generated in the unit. If no vapor is present, the OVHD is a null stream.

Defining Operating Conditions (required)

Chapter 15.6

CRYSTALLIZER 717

OPERATION

SOLUTE=i, SOLVENT=j, TEMP(unit)=value or DUTY(unit)=value, DP(unit)=0.0 or PRESSURE(unit)=value, DT(unit)=value or RECIRCULATION(unit)=value

The SOLUTE and SOLVENT components must be identified on the OPERATION statement. The SOLUTE is the component which is expected to crystallize. The SOLVENT component is used as aid in model convergence, and is typically the predominant liquid-phase component. The CRYSTALLIZER unit includes a heat exchanger, crystallizer and recirculation flow. Either the operating temperature or the heat exchanger duty may be given. If neither is given, the operating temperature of the crystallizer is assumed to be at feed conditions. Likewise, either the recirculation flowrate or the temperature change across the heat exchanger must be given to activate the recirculation option. If neither flowrate nor the temperature rise is given, recirculation is turned off. The pressure drop default is zero, if not given.

SOLUTE SOLVENT TEMP or DUTY DP or PRESSURE DT

Enter the component number for the crystal solute. Enter the component number for the predominant component of the solvent. The crystallizer operating temperature. The heat duty for the heat exchanger in millions of energy units per time. The pressure drop across the heat exchanger and the crystallizer. The operating (outlet) pressure. The temperature change across the heat exchanger. A negative value implies a temperature decrease. Used to calculate the recirculation flowrate. The recirculation flowrate in liquid volume units per time unit. Used to calculate the temperature change across the heat exchanger.

or RECIRCULATION

Defining Crystal Characteristics (optional)

CCALC SHAPE=1.0 The definition of the crystal shape factor is optional and the default is 1.0, indicating cubic. For spherical crystals, the shape factor is p/6.

Chapter 15.6

CRYSTALLIZER 718

Defining Additional Printout (optional)

PRINT CSD Adding the PRINT statement requests auxiliary printout, which includes tables of fractions and population densities for the feed and product streams, as a function of the crystal size distribution.

Selecting DESIGN or RATING Mode (required)

DESIGN or RATING VOLUME(unit)=value Either DESIGN or RATING can be selected, not both. For RATING, CRYSTALLIZER volume must be given. For DESIGN, enter one (and only one) of the four possible design criteria. The required volume is calculated. PRATE(unit)=value or PFRACTION=value MT(unit)=value or SSRATIO=value

PRATE or PFRACTION or MT or SSRATIO where: X exit Xeq

The production rate of crystals, in weight units per time unit. The fraction of the total solute in the combined feeds that is to be crystallized. The magma density required in the BTMS product in units of liquid density (weight units of crystals per liquid volume units of slurry). The supersaturation ratio defined as:

(Xexit - Xeq) / Xeq

= The liquid phase mole fraction of the solute component in the BTMS product. = The equilibrium (or saturation) mole fraction of the solute component in the BTMS liquid as calculated by the thermodynamic solubility method selected.

VOLUME

For RATING mode only, enter the CRYSTALLIZER volume in liquid volume units.

Chapter 15.6

CRYSTALLIZER 719

Defining Crystal Growth Rate (required)

GROWTH KG(unit)=value, GEXPONENT=1.0 The crystal growth, G, is typically in the range of 2E-7 to 2E-8 m/sec. G is governed by the following expression:

G = KG * (SSRATIO)GEXPONENT
where:

15.6-1

SSRATIO Supersaturation ratio (dimensionless) G Crystal growth rate, in units of velocity or length per time as given on the KG qualifier. and Kinetic rate constant for growth rate. This is required. The KG dimensional units must be either FT/S (the default for English units) or M/S (the default for metric and SI). GEXPONENT Exponential factor (defaults to 1.0). The value typically ranges between 0.0 and 2.5, with 1.0 being most common.

Defining Crystal Nucleation Rate (required)

NUCLEATION KB=value, RPM=100.0, BEXPONENT=I, j, k, l This statement is required and defines the crystal nucleation rate. The units for the nucleation rate are the number of crystals nucleated per unit time per unit liquid volume according to the expression:

B = KB * MTi * SSRATIOj * Gk * RPMl

where: B

15.6-2

= Nucleation rate (units of number per time per liquid volume). The volume units are given on the KB qualifier. A typical value for B is on the order of 2E+4 crystals/S/L of solution. = Magma Density (units of liquid density)

MT

SSRATIO = Supersaturation ratio (dimensionless) G and KB RPM BEXPONENT Kinetic rate constant for nucleation. Impeller speed in revolutions/minute. Exponential parameters. Default values are i=0.0, j=1.0, k=0.0 and l=0.0. Typical values for j range between 0.5 to 2.5 for secondary nucleation and higher (up to 10) for primary nucleation. = Crystal growth rate (units of velocity)

Chapter 15.6

CRYSTALLIZER 720

A consistent set of units must be used for terms in the nucleation expression. Dimensional units are defined on the DIMENSION statement in the General Data category.

Alternative Definition of CRYSTALLIZER Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} There CRYSTALLIZER parameters, TEMP, DT, PRESSURE, DP, DUTY, VOLUME, MT, PRATE, PFRACTION, SSRATIO and RECIRCULATION, may all be defined relative to any available stream/tray property (Table 10.2-2) or unit parameter (Table 10.2-3). Examples are given at the end of this section. Refer to Section 10.5 for a discussion of the DEFINE construct. The CRYSTALLIZER supports any number of DEFINE statements.

Thermodynamic Set Selection (optional)

METHOD SET=setid When more than one thermodynamic method set appears in the problem, the METHOD statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

Examples
E15.6-1: Crystallizer Design
In this CRYSTALLIZER the required volume is to be determined such that the production rate of crystals of the solute component is 10000 kgs/hour. Two feed streams are present. The slurry product is S1, and any resulting vapor components leave in stream V1. The solute is defined as component number 2, and the solvent as component number 1. The CRYSTALLIZER operating temperature and pressure are given as -80 degrees F and 15 psia. The temperature rise across the heat exchanger preceding the crystallizer is 2C. Growth and nucleation rates are directly proportional to the supersaturation ratio. Crystal size distributions are printed. CRYSTALLIZER UID=D1,NAME=CRYS-106-1 FEED FD1, WASH PRODUCT OVHD=V1, BTMS=S1 PRINT CSD OPERATION SOLUTE=2, SOLVENT=1,TEMP(F)=-80, & PRESSURE=15, DT(C)=2 DESIGN PRATE(KG/HR)=10000 GROWTH KG(M/S)=0.1217 NUCLEATION KB=12650.

Chapter 15.6

CRYSTALLIZER 721

E15.6-2: Crystallizer Rating

This CRYSTALLIZER is essentially the same as the previous example, except that it operates in rating mode. The volume is fixed at 1214.3 cubic feet and the crystal production rate is calculated. Instead of giving the temperature rise across the heat exchanger, the recirculation flowrate is given. The total pressure drop is given instead of the operating pressure. CRYSTALLIZER UID=D1, NAME=CRYS-106-2 FEED FD1, WASH PRODUCT OVHD=V1, BTMS=S1 PRINT CSD RATING VOLUME(FT3)=1214.3 OPERATION SOLUTE=2, SOLVENT=1,TEMP(F)=-80, & DP=0.5, RECIRC(GAL/M)=50.0 GROWTH KG(M/S)=0.1217 NUCLEATION KB=12650.

E15.6-3: Crystallizer using DEFINEs

This CRYSTALLIZER is the same as the previous example, except that the recirculation flow rate is computed in a CALCULATOR unit operation prior to executing the CRYSTALLIZER. CRYSTALLIZER UID=D1, NAME=CRYS-106-3 FEED FD1, WASH PRODUCT OVHD=V1, BTMS=S1 PRINT CSD RATING VOLUME(FT3)=1214.3 OPERATION SOLUTE=2, SOLVENT=1, DP=0.5 GROWTH KG(M/S) =0.1217 NUCLEATION KB=12650. DEFINE RECIRC(GAL/M) AS CALC=CAL1, RESULT(1)

Chapter 15.6

CRYSTALLIZER 722

15.7 Melter / Freezer

Keyword Summary Unit Identification (required)
MELTER/FREEZER UID=uid, {NAME=text}

Feeds and Products (required)

FEED PROD or or S=sid, M=sid, {W=sid}, or V=sid or L=sid or S=sid or M=sid {W=sid} sid, {sid, . . .} V=sid L=sid, {W=sid, S=sid}, V=sid or L=sid, {S=sid, W=sid},

Defining Operating Conditions (required)

OPERATION TEMPERATURE(utemp)=value or DT(utemp)=0.0, PRESSURE(upres)=value or DP(upres)=0.0, {TESTIMATE(utemp)=value, MELFRAC (basis) = i, j, fraction/ FREFRAC (basis) = i, j, fraction/

Alternative Definition of Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Valid<param> entries are PRESSURE, DP, TEMPERATURE, DT, MELFRAC and FREFRAC.

Thermodynamic Set Selection (optional)

METHOD SET=setid

{ } entries are optional values given are defaults

Chapter 15.7

( ) keyword qualifiers underlined keywords are default.

MELTER/FREEZER 723

General Information
The MELTER/FREEZER unit operation model provides the capability to melt a solid to transform it into the liquid phase and freeze a liquid to transform it into the solid phase. The component phase type must be VLS or LS for each component to be considered for this operation. Calculations are based on the melting temperature of the component and liquid-solid equilibrium effects are not considered. This unit can operate in two modes. If the optional MELFRAC or FREFRAC keywords are not supplied on the OPERATION statement, the melting temperature is used to determine appropriate phase transformations. If the MELFRAC and FREFRAC keywords are used, the unit will ignore the melting temperature for those components specified. The specified fractions then determine the extent of phase transformation. The products are flashed at outlet pressure and temperature to determine vaporliquid distribution. The duty is reported taking into account the initial and final thermodynamic states (which includes the heat of fusion for transformed solid components).

Input Description Unit Identification (required)

MELTER/FREEZER UID=uid, {NAME=text}

This must be the first statement of a MELTER/FREEZER unit. Section 10.2, Unit Operation Input, describes all optional entries.

Feeds and Products (required)

FEED PROD or or S=sid, M=sid, {W=sid}, or V=sid or L=sid or S=sid or M=sid {W=sid} sid, {sid, . . .} V=sid L=sid, {W=sid, S=sid}, V=sid or L=sid, {S=sid, W=sid},

One FEED and one PRODUCT statement is required by each MELTER/FREEZER module. Most of the entries on both statements are general to all unit operations. Refer to Section 10.2 for description of their usage. The phase distribution for each product on the PROD statement is given in Table 15.7-1.

Chapter 15.7

MELTER/FREEZER 724

TABLE 15.7-1 PHASE DISTRIBUTION FOR MELTER/FREEZER PRODUCTS Product Statement Entries V=sid, L=sid, S=sid V=sid, L=sid V=sid, S=sid L=sid, S=sid S=sid, M=sid V=sid Phase Distribution V L S M vap vap vap liq vap liq sol liq sol vap liq -

liq sol - sol liq sol vap - sol

L=sid

S=sid

M=sid

vap liq - sol - vap liq sol vap liq sol

If free water (liquid) is present and no W stream is specified, any free water appears in the first available product stream according to the following hierarchy: L, V, M, S.

Defining Operating Conditions (required)

OPERATION TEMPERATURE(utemp)=value or DT(utemp)=0.0, PRESSURE(upres)=value or DP(upres)=0.0, {TESTIMATE(utemp)=value, MELFRAC (basis)=i, j, fraction/ FREFRAC (basis) =i, j, fraction/

Chapter 15.7

MELTER/FREEZER 725

The pressure and temperature are declared on the OPERATION statement. Optionally, the melt-fraction or freeze-fraction of each component may be given here.
TEMPERATURE or DT

The operating temperature or temperature change from the combined feeds temperature. A positive DT represents a temperature decrease. The default DT is 0.0. Initial estimate for outlet temperature (optional). The operating pressure or pressure drop from the combined feeds pressure. The default DP is 0.0. Specifies the solids that are to be converted to liquid. fraction is the fraction of components I through j present as solids in the feed to be converted. The melting temperature is not considered in this calculation. The exit thermal conditions determine if the melted components are further transformed to vapor. If j is not provided, only a single component I is converted. If at least one MELFRAC or FREFRAC keyword is given, components not included on either a MELFRAC or a FREFRAC keyword do not undergo any phase transformation. Liquid quantities of components I through j present in the feed are not considered in determining how much solids are melted. The fraction entry considers initial solids only.

TEST PRESSURE or DP MELFRAC

FREFRAC

Specifies the liquids that are to be converted to solid. fraction is the fraction of components I through j present as liquids in the combined feed to be converted. The melting temperature is not considered in this calculation. If j is not provided, only a single component I is converted. If at least one MELFRAC or FREFRAC keyword is given, components not included on either a MELFRAC or a FREFRAC keyword donot undergo any phase transformation. Solid and vapor quantities of components I through j present in the combined feed are not considered in determining how much is frozen. The fraction entry considers only liquid present in the feed after adiabatically combining all feeds at the lowest feed pressure.

Chapter 15.7

MELTER/FREEZER 726

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>}

MELTER/FREEZER parameters TEMPERATURE, DT, PRESSURE, DP, MELFRAC and FREFRAC may all be defined relative to any available stream/tray property (Tables 10.3-2 A-B) or unit parameter (Tables 10.3-3 A-H). Examples are given at the end of this chapter. Refer to Section 10.5 for a discussion of the DEFINE construct. The MELTER/FREEZER supports any number of DEFINE statements.

Thermodynamic Set Selection (optional)

METHOD SET=setid

When more than one thermodynamic method set appears in the problem, the METHOD statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

Examples
E15.7-1: Partial Melting/Freezing In this example, the liquid product goes into stream 1 and the solid product into stream 2. Components 1 and 2 melt at a feed fraction of 0.09 and component 4 melts completely. Half of the component 3 is frozen.
MELTER UID=EX1, NAME=MELTFREEZ FEED F1 PRODUCT L=1, S=2 OPERATION TEMP=100, DP=0.0, MELFRAC=1,2,0.09/4,1.0, & FREFRAC=3,0.5

Chapter 15.7

MELTER/FREEZER 727

E15.7-2: Complete Melting/Freezing In this example, the melted liquid product goes into stream 1 and the solid product into stream 2. Each component in feed F2 will be totally solid or totally liquid depending on its melting temperature.
MELTER UID=EX2, NAME=MELTFREEZ FEED F2 PRODUCT L=1, S=2 OPERATION TEMP=150, DP=0.0 .

Chapter 15.7

MELTER/FREEZER 728

15.8 Solids Separator

Keyword Summary Unit Identification (required)
SSEPARATOR UID=uid, {NAME=text}

Feeds and Products (required)

FEED sid, {sid, . . .} PROD sid1, sid2

Defining Operating Conditions (required)

RPARM 1.00

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The SOLIDS SEPARATOR unit operation provides the capability to separate solid phase material from a mixture of feed streams. The maximum allowed number of feed streams is 10 and the unit requires both an overhead and a bottom product. The solids separator operates adiabatically at the lowest of the individual feed stream pressures.

Input Description Unit Identification (required)

SSEPARATOR UID=uid, {NAME=text}

This must be the first statement of a SOLIDS SEPARATOR unit. Section 10.2, Unit Operation Input, describes all optional entries.

Feeds and Products (required)

FEED sid, {sid, . . .} { } entries are optional values given are defaults
Chapter 15.8

( ) keyword qualifiers underlined keywords are default.

SOLIDS SEPARATOR 729

PROD

sid1, sid2

One FEED and one PROD statement is required. At least one feed stream must be supplied, but a maximum of 10 may be provided. An overhead product stream (sid1) and a bottom product stream (sid2) must be provided on the PROD statement.

Defining Operating Conditions (required)

RPARM 1.00

The fraction of the solid component separated in the bottoms stream is specified on the RPARM statement. By default, this fraction is 1.00.

Thermodynamic Set Selection (optional)

METHOD SET=setid

When more than one thermodynamic method set appears in the problem, the METHOD statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

Chapter 15.8

SOLIDS SEPARATOR 730

15.9 Cyclone

Keyword Summary Unit Identification (required)

CYCLONE UID=uid, {NAME=text}

Feeds and Products (required)

FEED PROD sid, {sid,...} sid1, sid2

Defining Operating Conditions (required)

IPARM i, j, k, ... RPARM r, p, q, ...

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The cyclone separator unit operation provides the capability to separate solid phase material with particle size distribution data from vapor streams. A mixture of up to 10 feed streams is allowed and the unit requires both an overhead and a bottoms product. The cyclone operates adiabatically at the lowest of the individual feed stream pressures unless otherwise specified (inlet pressure or pressure drop between feed stream and inlet may be specified). Liquid feeds are not allowed and all solid components must have particle size distribution data. The cyclone may be operated in either rating or design mode.

Using the Cyclone Unit in Rating Mode

In rating mode, the unit determines the efficiency of a cyclone if the appropriate cyclone size parameters are provided. See the Defining Operating Conditions section below for the required parameters.

Chapter 15.9

Fuel Cell 731

Three methods are provided for determining the efficiency of the cyclone: 3. The Lapple method. This model is based on a ratio of particle diameter to cut diameter (the diameter of the particles which are collected with 50% efficiency). 4. The Koch and Licht method, and 5. The American Petroleum Institute (API) method. The API method offers an adjustment to cyclone efficiency based on the amount of solids fed to the cyclone. Strictly speaking, the API adjustment is applicable only to the overall efficiency and not to the individual efficiencies. However, there is no way to determine the individual efficiencies and so no way to determine the particle size distribution of the exiting streams without applying the adjustment to the individual efficiencies. The alternative is to ignore the adjustment due to loading completely. That adjustment is optional in the cyclone. Also, some individual efficiencies may be greater than 100% (more than complete removal of those solids from the gas stream) in which case, the efficiencies are reduced to 100% (complete removal of those solids from the gas stream) and a warning is printed in the output. The cyclone can determine the overall efficiency and particle size distribution of a stream with multiple components (up to a total of 76 solid components) each with different inlet particle size distributions. The particle size distribution of each component is limited to 26 cut sizes (25 size ranges). Two methods are provided for determining the pressure drop in the cyclone: The Koch and Licht method. This model yields a conservative estimate of the pressure drop since it assumes a gas-only feed. An adjustment to the pressure drop to account for low solids loading is applied if the solid loading is sufficiently small. The API method. This method is recommended only for solids loading greater than 4 pounds of solids per second per square foot of inlet area. A setting is available in the cyclone to automatically switch from one pressure drop method to another, based on the solids entering the cyclone (e.g., as the loading changes in series cyclones). The rating mode supports multiple cyclones in series or in parallel, provided the cyclones are of identical size.

Using the Cyclone Unit in Design Mode

In the design mode, the diameter of the cyclone is determined given a desired efficiency. The result may dictate the need for multiple cyclones. The user can specify the multiple cyclones to be configured either in parallel or in series. A
{ } entries are optional values given are defaults
Chapter 15.9

( ) keyword qualifiers underlined keywords are default.

Fuel Cell 732

maximum pressure drop (across all cyclones in the unit) may be specified in design mode.

Keyword Description Unit Identification (required)

CYCLONE UID=uid, {NAME=text}

This must be used as the first statement of a CYCLONE unit. Section 10.2, Unit Operation Input, describes all optional entries.

Feeds and Products (required)

FEED PROD sid, {sid,...} sid1, sid2

One FEED and one PROD statement is required. At least one feed stream must be supplied, but a maximum of 10 may be provided. An overhead product stream (sid1) and a bottom product stream (sid2) must be provided on the PROD statement.

Defining Operating Conditions (required)

IPARM i, j, k, ... RPARM r, p, q, ...

The CYCLONE unit operating conditions are specified using RPARM and IPARM entries. These entries must be separated by commas; unspecified values may be left blank or filled with a zero (A) except for the first entry on each statement which must be specified or filled with a zero. The numbers in parentheses following the words IPARM or RPARM are described in the sections below and indicate the position on the appropriate statement, which corresponds to the attribute described. For example, IPARM(1) indicates that the first position on the IPARM statement is associated with the rating or design mode choice, IPARM(2) is associated with the choice of efficiency calculation model, and IPARM(3) is associated with the pressure drop calculation model. The statement:
IPARM 1,3,2,

indicates that the rating mode with Lapple efficiency calculations and API pressure drop calculations will be used.

Chapter 15.9

Fuel Cell 733

IPARM Input Data

IPARM(1)

(Rating and Design modes)

IPARM(2)

This input is the calculation mode: 1: rating 2: design This optional entry is the efficiency model: 1: Koch & Licht 2: API 3: Lapple

(Rating and Design modes)

The Lapple model is based on a ratio of particle diameter to cut diameter (the diameter of the particles which are collected with 50% efficiency). The API method is based on a ratio of particle diameter to critical diameter (the diameter of particles which would be collected at 100%). The Koch & Licht method is not based on a particle size ratio.
IPARM(3)

(Rating and Design modes)

IPARM(4)

This optional entry is the pressure model: 1: Koch & Licht 2: API This optional entry is the geometry: 1: Stairmand 2: High efficiency Swift 3: Lapple 4: General purpose Swift 5: Peterson & Whitby 6: User-defined geometry

(Rating and Design modes)

If the user-defined geometry is used, values must be specified for the inlet height ratio, inlet width ratio, cyclone dust outlet diameter ratio, cyclone gas outlet diameter ratio, gas outlet tube length ratio, height of cylindrical section ratio, and total cyclone height ratio as appropriate for the calculation method used as shown in Figure 15.9-1.

Chapter 15.9

Fuel Cell 734

Figure 15.9-1: Typical Cyclone

where: a b B Dc De h H S = = = = = = = = inlet height inlet width cyclone dust-outlet diameter cyclone diameter cyclone gas outlet diameter cyclone cylindrical height height of cylinder and cone cyclone gas outlet length

For a standard cyclone, the dimensions are related to the diameter as follows: A b B De = = = = Dc/2 Dc/4 Dc/4 Dc/2

Chapter 15.9

Fuel Cell 735

Figure 15.9-2: Inlet Types Available as Cyclone Unit Choices in IPARM(6)

IPARAM(5) (Rating and Design modes) IPARM(6) (Rating and Design modes)

This optional entry is the inlet vane: 1: no 2: yes This optional entry selects the shape of the gas inlet, as shown by Figure 15.9-2: 1: tangential (this is the default setting) 2: scroll or volute 3: axial This optional entry specifies whether the cyclone is inside a vessel or not: 1: no For option 2, RPARM(9) and RPARM(10) 2: yes must be specified. dip leg size, RPARM(62), is calculated when option 2 is entered. This optional entry is the setting for efficiency adjustment due to loading: 1: adjust for loading 2: do not adjust. This entry allows automatically changing the pressure drop model between the Koch & Licht and API methods based on solids loading. 1: do not switch 2: switch

IPARM(7) (Rating and Design modes)

IPARM(8) (Rating and Design modes)

IPARM(9) (Rating and Design modes)

Chapter 15.9

Fuel Cell 736

IPARM(10)= 1 (Rating and Design modes)

This optional entry determines the configuration of multiple cyclones: 1: parallel 2: series. This optional entry is the number of identical cyclones in series or parallel and is based on the value supplied for the maximum number of cyclones (IPARM(20)). The default is 1. IPARM(12) and IPARM(13) can be used together to specify the component and PSD size range whose weight fraction in the overhead will be output to RPARM(64). RPARM(64) can be accessed by a controller, MVC or optimizer. For example, if a solid with PSD data: 10, 20, 30, 40 (in default input units) were required to have a weight fraction of 0.20 in size range 20 to 30, the value for IPARM(12) would be 2, and the value for a DEFINE statement would be 0.20.This optional entry is the number of particle range to specify. The default is 1.

IPARM(11)= 1

(Rating modes)

IPARM(12)= 1

(Rating mode)

IPARM(13)= cno

(Rating mode)

This optional input is the number of the component with particle size distribution data to be used specified in the design. The default is, the first solid component with a PSD that the design mode may evaluate. This optional entry is the maximum number of cyclones. The value indicates the number of cyclones in parallel or series as appropriate based on the value of IPARM(10). The default is 20 for parallel (IPARM(10)=1), 3 for series (IPARM(10)=2).

IPARM(20)= n (Design mode)

RPARM Input Data

RPARM(1)

(Rating and Design modes)

This required input is the diameter of the cyclone cylinder

RPARM(2) through RPARM(10) are used if IPARM(4) is set equal to 6, signifying a user-defined geometry. The cyclone geometry is input as the ratio of length divided by overall cyclone body diameter, so that an inlet height of 0.1 meters on a cyclone of diameter 0.2 meters would have an inlet height ratio of 0.1/0.2 = 0.5.

Chapter 15.9

Fuel Cell 737

If a user-defined geometry is used, values must be specified for the inlet height ratio, inlet width ratio, cyclone dust outlet diameter ratio, cyclone gas outlet diameter ratio, gas outlet tube length ratio, height of cylindrical section ratio, and total cyclone height ratio as appropriate for the calculation method used (RPARM(2) through RPARM(8)).
RPARM(2)

This optional entry is the inlet height ratio.

(Rating and Design modes)

RPARM(3)

This optional entry is the inlet width ratio.

(Rating and Design modes)

RPARM(4)

(Rating and Design modes)

RPARM(5)

This optional entry is the cyclone dust outlet diameter ratio. This optional entry is the cyclone gas outlet diameter ratio. This optional entry is the gas outlet tube length ratio.

(Rating and Design modes)

RPARM(6)

(Rating and Design modes)

RPARM(7) (Rating and Design modes) RPARM(8)

This optional entry is the height of cylindrical section ratio. This optional entry is the inlet height ratio

(Rating and Design modes)

RPARM(9)

Diameter of vessel housing cyclone (IPARM(7)=2).

(Rating and Design modes)

RPARM(10)

(Rating and Design modes)

RPARM(11)

This optional entry is the superficial gas velocity. If the diameter of the vessel housing the cyclone and the superficial gas velocity are used, the value for IPARM(7) must be set to 2. This optional entry is the pressure drop to inlet, i.e., the pressure drop between the feed stream and the inlet to the cyclone. The default is 0. This optional entry is the absolute pressure at cyclone inlet. For use if cyclone inlet pressure differs from feed stream pressure. The default is the lowest feed stream pressure.

(Rating and Design modes) RPARM(12) (Rating and Design modes)

Chapter 15.9

Fuel Cell 738

RPARM(13)

(Design mode)
RPARM(14)

This required input is the goal efficiency for design mode, overall efficiency (weight %). This optional entry is the minimum cyclone diameter. The default is 0.1 m. This optional entry is the maximum cyclone diameter. The default is 5.0 m. This optional entry is the maximum pressure drop across cyclones in unit. The default is 2.488 kPa. This optional entry is the tolerance for cyclone body diameter. The default is 0.001.

(Design mode)
RPARM(15)

(Design mode)
RPARM(16)

(Design mode)
RPARM(17)

(Design mode)

RPARM Output Data

RPARM(51)

(Rating and Design modes)

RPARM(52)

Overall efficiency (weight %). In design mode, this is an input value included in the output report for the cyclone unit. Diameter of cyclone cylinder. In rating mode, this is an input value included in the output report for the cyclone unit. Pressure drop. This is adjusted for loading as specified by the user. Total solids in overhead (weight % of total overhead stream). Inlet height dimension.

(Rating and Design modes)

RPARM(53)

(Rating and Design modes)

RPARM(54)

(Rating and Design modes)

RPARM(55)

(Rating and Design modes) RPARM(56) (Rating and Design modes)

RPARM(57)

Inlet width dimension.

Cyclone dust outlet diameter dimension.

(Rating and Design modes)

RPARM(58)

Cyclone gas outlet diameter dimension.

(Rating and Design modes)

Chapter 15.9

Fuel Cell 739

RPARM(59)

Gas outlet tube length dimension

(Rating and Design modes)

RPARM(60)

Height of cylindrical section dimension.

(Rating and Design modes)

RPARM(61)

Total cyclone height dimension.

(Rating and Design modes) RPARM(62) (Rating and Design modes)

Dip leg diameter. This requires that the cyclone be located above a fluidized bed, i.e., IPARM(7) must be set equal to 2. This value is output in the cyclone output report, only if applicable. PSD weight fraction in the overhead of the size and component specified by IPARM(12) and IPARM(13). This is the ratio of weight in the specified size range divided by the weight of the component in the overhead. This value is output in the cyclone output report, only if applicable.

RPARM(64)

(Rating and Design modes)

Thermodynamic Set Selection (optional)

METHOD SET=setid

When more than one thermodynamic method set appears in the problem, the METHOD statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2, Unit Operation Input, for information on defining and selecting thermodynamic sets for unit operations.

Chapter 15.9

Fuel Cell 740

Example
Example 15.9-1: Typical Cyclone Model TITLE PRINT INPUT=PART, WTFRAC, ION=NONE DIMENSION SI, TIME=SEC, STDTEMP=273.15, STDPRESSURE=101.325 SEQUENCE SIMSCI CALCULATION RVPBASIS=APIN, TVP=310.93 COMPONENT DATA LIBID 1,AIR/2,CACO3 ATTR COMP=2, PSD(MIC)= 10, 20, 30, 40, 60 THERMODYNAMIC DATA METHOD SYSTEM=IDEAL, DENSITY(L)=API, & SET=IDEA01, DEFAULT STREAM DATA PROPERTY STREAM=F1, TEMPERATURE=300, PRESSURE=101, & PHASE=M, COMPOSITION(WT,KG/S)=1,0.9 SOLID STREAM=F1, COMPOSITION(WT,KG/S)=2,0.1 PSD COMP=2, DATA=0.1,0.15,0.5,0.25, STREAM=F1 PROPERTY STREAM=F2, TEMPERATURE=300, PRESSURE=101, & PHASE=M, COMPOSITION(WT,KG/S)=1,0.9 SOLID STREAM=F2, COMPOSITION(WT,KG/S)=2,0.1 PSD COMP=2, DATA=0.1,0.15,0.5,0.25, STREAM=F2 UNIT OPERATIONS CYCLO UID=CYC1 FEED F1 PRODUCT OVHD,BTMS IPARM =2,3,2,1,1,1,1,1,2,2,4,,,,,,,,,6 RPARM =0.79244,,,,,,,,,,,,99.99 CYCLO UID=CYC2 FEED F2 PRODUCT OVHD2,BTMS2 IPARM =1,3,2,1,1,1,1,1,2,2,4,,,,,,,,,6 RPARM =0.78832 END

Chapter 15.9

Fuel Cell 741

15.10 Solids Removal

Keyword Summary Unit Identification (required)
SOLREMOVE UID=uid, {NAME=text}

Feeds and Products (required)

FEED PROD sid sid1, sid2

Defining Operating Conditions (required)

OPERATION ISOT or OPERATION ADIA or OPERATION FRZT, PRES=value, FCOMP = i,j, SEAR=NEGATIVE or POSITIVE or OPERATION FRZP, TEMP=value, FCOMP =i,j, SEAR=NEGATIVE or POSITIVE

Thermodynamic Set Selection (optional)

METHOD SET=setid

{ } entries are optional; values given are defaults

( ) keyword qualifiers; underlined keywords are default.

Chapter 15.10

Solids Removal 742

General Information
The solids removal unit operation allows the user to remove the components (C6H6/H2S/CO2) that form solids for the selected streams. The selected stream is input into the operation and the products are checked for formation of solids. This process is repeated until there are no more solids formed in the products

Input Description Unit Identification (required)

SOLREMOVE UID=uid, {NAME=text}

This must be the first statement of a SOLIDS REMOVAL unit.

Feeds and Products (required)

FEED PROD sid sid1, sid2

This unit operation consists of only one FEED and two PROD statements. A mixed/liquid phase product stream (sid1) and a solid product stream (sid2) must be provided on the PROD statement.

Defining Operating Conditions (required)

OPERATION ISOT or OPERATION ADIA or OPERATION FRZT, PRES=value, FCOMP = i,j, SEAR=NEGATIVE or POSITIVE or OPERATION FRZP, TEMP=value, FCOMP =i,j, SEAR=NEGATIVE or POSITIVE

The SOLIDS REMOVAL unit operating conditions are specified using the following enteries :

ISOT ADIA FRZT FRZP

The Isothermal calculation for Solids Removal unit. The Adiabatic calculation for Solids Removal unit. The freezing operating temperature. The freezing operating pressure.

Chapter 15.10

Solids Removal 743

The additional parameters required for FRZT and FRZP are:

PRES TEMP FCOMP SEAR

Used as fixed pressure at which the freezing temperature is found. Used as fixed temperature at which the freezing pressure is found. Used as a freezing component (C6H6/H2S/CO2) Used for the search direction

Thermodynamic Set Selection (optional)

METHOD SET=setid

When more than one thermodynamic method set appears in the problem, the METHOD statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

Chapter 15.10

Solids Removal 744

16 Utility Units
Overview
In addition to unit operations that model plant equipment, PRO/II software offers a range of utilities that perform functions uniquely suitable for use in a flow sheet simulator. Table 16-1 is a quick reference to information for each utility described in this section.
Table 16-1: General Unit Operations

Keyword Identifier

Brief Description

Chapter
16.1 Calculator 16.2 Stream Calculator 16.3 Heating/Cooling Curves 16.4 Phase Envelope

CALCULATOR Creates algorithms in pseudo-Fortran using flow sheet parameters, and executes as a unit operation. STCALC HCURVE The Stream Calculator blends, splits, or synthesizes streams. Generates detailed Heating-Cooling curves for any flowsheet stream, even internal unit operation streams. Generates complete Phase Envelopes for streams using SRK, PR, and their derivative forms.

PHASE

HYDRATE

Predicts and reports hydrate formation of 16.5 Hydrate specified streams in various temperature and Analysis pressure ranges. Validates Binary VLE and LLE Data for any component pair. HEXTRAN Property Data Generator produces property tables of use in the HEXTRAN program.
16.6 Binary VLE/ LLE Data 16.7 HEXTRAN Property Data Generator

BVLE HEXTABLES

Chapter 16

UTILITIES 745

Table 16-1: General Unit Operations

Keyword Identifier LUMP

Brief Description Component Lumping clusters groups of library and assay components and calculates lumped properties.

Chapter 16.8 Component Lumping

SOLCHK

Checks and reports Solids formation of 16.9 CHECK specified streams in various temperature and SOLIDS pressure ranges. The Upstream unit provides several options, each of which emulates a different calculation mode. Some are typical of a GasOil process.
16.10 Upstream Unit Operation

UPSTREAM

Because they have such different input requirements and perform such diverse functions, each utility is described in a separate chapter of this section. The information supplied in Section 10, Unit Operations may not always apply to specific utilities. Use the information in the chapters of this section as the guide to the input requirements of individual utilities.

Chapter 16

UTILITIES 746

16.1 Calculator
Keyword Summary Unit Identification (required)
CALCULATOR UID=uid, {NAME=text}

Calculator Setup (optional)

All statements in the setup section are optional. Most CALCULATORS have as a minimum one DEFINE statement. DIMENSION SEQUENCE CONSTANT DEFINE or DEFINE RESULT P(i) AS STREAM=sid, <param>, {<op>, <ref>} i, text/... C(50), P(50), V(200), R(200), IX(9), IS(9) STREAM= sid, ... i, j, value/ ... P(i) AS <unit type>=uid, <param>, {<op>, <ref>}

Thermodynamic Set Selection (optional)

METHOD SET=setid

Calculator Procedure (required)

The PROCEDURE and RETURN statements are required. All others are optional. PROCEDURE

Fortran Statements
DIMENSION var( ), var( ), ... INTEGER var{()}, var{()}, ... REAL var{()}, var{()}, ... var = expression CALL routine () GOTO mm CONTINUE IF (expression) conditional clause IF (expression) THEN ELSEIF (expression) THEN ELSE ENDIF DO mm IXi= i, j, k DO mm ISi= sid1, sid2 OPEN (FILE=fileid, ACCESS=OVERWRITE or APPEND) WRITE (*, format) expression, expression, ... FORMAT (item, item, ...)
{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 16.1 values given are defaults

nn nn nn nn nn nn

nn nn nn nn nn

CALCULATOR 747

nn nn nn nn nn

OUTPUT {R( i : j ), P( i : j ), C( i : j ), V( i : j ), IX( i : j ), IS ( i : j )} DISPLAY {R( i : j ), P( i : j ), C( i : j ), V( i : j ), IX( i : j ), IS( i : j )} TRACE option STOP RETURN

General Information
The CALCULATOR is a versatile utility module offering much of the calculational power of FORTRAN. As a unit operation module, it may be placed anywhere in the flowsheet calculation sequence. Using a simple language based on FORTRAN 77, it computes a result or array of results for printout, for storage in a stream vector, or for use by other unit modules. Its usefulness is limited only by the imagination of the user. Typical applications include: 1. Compute special stream properties for use by a CONTROLLER, MVC, or OPTIMIZER unit operation. 2. Compute process utility or operating costs for printout, convergence control, or optimization. 3. Compute equipment size and cost, based on calculated unit parameters, for printout or optimization. The CALCULATOR has two main sections: setup and procedure. The setup section retrieves flowsheet variables involved in the calculations, dimensions certain supplied arrays, defines invariant constants, sequences streams for DO loop processing, and assigns descriptive labels to elements of the RESULTS vector. The procedure section contains FORTRAN-based statements which perform calculations.

Input Description Calculator Setup

All statements in the setup section are optional.
DIMENSION C(50), P(50), V(200), R(200), IX(9), IS(9)

The DIMENSION statement overrides default dimensions to declare the number of elements in CALCULATOR supplied arrays C, P, V, R, IX, and IS. The section Elements of the Language describes each of these arrays. In earlier versions of PRO/II software, the V and IX arrays were used to hold local real and integer variables. They have not been needed since PRO/II 5.0, as these now are handled using standard FORTRAN variable conventions.

Chapter 16.1

CALCULATOR 748

Integer arrays IX and IS each include element zero (IX(0) and IS(0) respectively). For these arrays, the default dimension of nine indicates there are a total of 10 elements, IX(0) through IX(9), and IS(0) through IS(9).
SEQUENCE STREAM= sid, ...

The SEQUENCE statement is required if code in the procedure section references streams or cycles through a series of streams using a DO loop. Streams used in intrinsic functions must appear on the SEQUENCE statement, even when no DO loops are present.
CONSTANT i, j, value/ ...

The CONSTANT statement allows initialization of array C. These are values that remain unchanged by any calculations in the procedure section. Note that integer values are converted to floating-point numbers. The number of elements in this array may be defined on the DIMENSION statement. Elements not defined on the CONSTANT statement have large negative values. i, j These positive integers denote the beginning and ending element index in the CONSTANT array. When j is given, all elements of array C between i and j assume the specified value. If j is omitted, the single element specified by i is used. When i is missing, the next available element takes the specified value. The value stored in elements i through j of array C. Note integer values are stored as floating-point numbers.

value

For example, to initialize elements 3 through 11 of array C to zero, use:

CONSTANT 3, 11, 0.0 DEFINE P(i) AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE P(i) AS STREAM=sid, <param>, {<op>, <ref>}

DEFINE allows retrieval of stream properties or unit operations parameter values from the flowsheet, and stores them as elements of the P array. Each DEFINE statement initializes a single element. The number of elements in the P array may be defined on the DIMENSION statement. The DEFINE statement has the standard DEFINE construct described in Section 10.5, except the normal <parameter> entry is replaced by P(i). All stream <reference> parameters shown in Table 10.3-2 A-B, and all unit operation <reference> parameters shown in Table 10.3-3 A-H may be retrieved by the DEFINE statement.
RESULT i, text/...

The RESULT statement allows the user to supply descriptive labels for each CALCULATOR result in array R. Labels may consist of up to 12 characters of

Chapter 16.1

CALCULATOR 749

text, but must not contain the characters =/,( ) or &. Embedded blanks are acceptable.

Thermodynamic Set Selection (optional)

METHOD SET=setid

When more than one thermodynamic method set appears in the problem, the METHOD statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

Calculator Procedure (required)

The procedure section is required. It begins with a PROCEDURE statement and ends with a RETURN statement.

Elements of the Language

Each statement contains a maximum of 80 characters. An ampersand (&) at the end of a line indicates continuation on the following line. Note that an asterisk () is not valid as a continuation marker, since it signifies multiplication. All lines of code except the PROCEDURE statement may be preceded by a unique numeric label from 1 to 99999 (shown as nn in this manual). A currency sign ($ in the United States) causes all following data on the remainder of the line to be interpreted as a comment rather than as code. Unlike FORTRAN, a C in column one does not designate a comment statement.

Predefined Variables
Definitions of predefined variables, including default dimensions for arrays, appear in Table 16.1-1. Use a DIMENSION statement in the CALCULATOR setup section to reset the number of elements in each array. Arrays C, P, V, and R store values in floating-point form. Array IX stores integer values. Forms of use include: An A(index) where A is any of C, P, V, R, or IX and n is an integer indicating a single element of the array. where A is any of C, P, V, R, or IX and (index) is an expression, such as (IX2 5). The parenthesis is required. A(n) denotes the same element as An.

Instead of, or in addition to, the supplied V and IX arrays, standard FORTRAN variables may be used. They may be up to 8 characters long and may not duplicate the names of any supplied variables; otherwise they follow the

Chapter 16.1

CALCULATOR 750

conventional FORTRAN rules. The introduction of this feature in PRO/II software 5.0 means that the V and IX arrays need not be used. If this is the case, they can be dimensioned to one word each, to save memory. Array IS normally is used as the index of a DO loop to step through a sequence of streams in the order defined on the SEQUENCE statement. It may serve as the stream index in PRO/II intrinsic functions. The only form allowed is ISn. IS(index) is invalid in all cases.

Table 16.1-1 Predefined Variables Variable

Cn or C(index)

Default Range 1n50

Description and Comments Constant values defined in the setup section. Used only on the right-hand side of assignment statements. Flowsheet parameters set by DEFINE statements. Used only on the right-hand side of assignment statements. A floating-point work array used on either the left or right side of assignment statements. All elements are initialized to a large negative value and are not available outside the calculator. The array of calculator results, used on either side of assignment statements. This results vector is available to other flowsheet modules external to the CALCULATOR. All elements are initialized to a large negative value. An array of integer values. The form IX(index) is invalid on a DO statement. It may be used on either side of assignment statements. An array of elements used as indices of DO loops for stepping through a series of streams in the order defined on the SEQUENCE statement.

Pn or P(index)

1n50

Vn or V(index)

1n200

Rn or R(index)

1n200

IXn or IX(index)

0n9

ISn

0n9

Chapter 16.1

CALCULATOR 751

Table 16.1-1 Predefined Variables Variable

ISOLVE

Default Range

Description and Comments

This variable indicates whether or not the CALCULATOR solved. It is initialized to 0 upon each entry into the calculation procedure. The user assigns all subsequent values using an assignment statement. 0 The CALCULATOR has not yet executed (default) or has solved successfully. 1 The CALCULATOR solved (expected return value). 2 The CALCULATOR did not solve, but continue flowsheet calculations within a recycle loop. (non-fatal error) 3 The CALCULATOR did not solve, all calculations stop unconditionally. (abort flowsheet calculations) 4 The CALCULATOR solved; but stop all subsequent flowsheet calculations. This sets the flowsheet solution flag to SOLVED. (fatal error) Total number of components in the problem. Maximum number of streams in the problem.

MAXC MAXS

Fortran Statements
PROCEDURE This statement marks the start of the FORTRAN-based procedure section of the CALCULATOR. It is required.

Declaration Statements
REAL INTEGER DIMENSION rname1, rname2(i), rname3(j,k) ... iname1, iname2(i), iname3(j,k) ... name1(i), name2(j,k) ...

These statements are used to define local scalars and arrays for use in the code. Each subscript may be an integer constant, or two integer constants separated by a colon to specify both the lower and upper array bounds. When defined by the DIMENSION statement, variables assume the normal FORTRAN convention that assigns names starting with I through N as integers, and all others as reals. Name lengths may be 8 characters long. Variables defined here may be changed

Chapter 16.1

CALCULATOR 752

in the code. Variables not defined here are assumed to be real or integer according to the first character. Variable names must not conflict with any reserved words or predefined variables (Table 16.1-1).
Examples: DIMENSION A(20,20), B(20), X(20) REAL MASS INTEGER COUNT, TAB(100 REAL REVENU(1990:1995), PROFIT(1990:1995), LOSS(1990:1995)

A variable may only appear once on these statements. The following is valid in standard FORTRAN, but not in the CALCULATOR:
REAL MOLWT DIMENSION MOLWT(50)

Both standard FORTRAN and the CALCULATOR accept this equivalent form:
REAL MOLWT(50)

Assignment Statements
nn VARIABLE = expression

The expression is governed by standard FORTRAN conventions. The operations on a given statement are executed in the following order: 1. 2. 3. 4. 5. Expressions within parentheses ( ) Functions (refer to TABLE 16.1-2 ) Exponential (**) Multiplications and divisions (*,/) Additions and subtractions (+,-)

With the exception of exponentiation, calculations with the same precedence are evaluated from left to right. Multiple exponentiations without parentheses to explicitly specify the evaluation the evaluation order are not permitted. For example, the following is invalid: BADVAL = A**B**C Arrays C and P (supplied by the CALCULATOR) may not appear on the left side of an assignment statement.

Chapter 16.1

CALCULATOR 753

FORTRAN Intrinsic Functions

The following FORTRAN intrinsic functions are available for use in expressions: TABLE 16.1-2 FORTRAN INTRINSIC FUNCTIONS Arguments Function ABS DIM EXP INT LOG LOG10 MIN MAX MOD NINT SQRT SIN COS TAN ASIN ACOS ATAN SINH COSH TANH Description Absolute Value Positive Difference Exponential e Truncation Natural Logarithm Common Logarithm Minimum Value Maximum Value Remainder Nearest integer Square Root Sine (radians) Cosine (radians) Tangent (radians) Arc Sine (radians) Arc Cosine (rad) Arc Tangent (rad) Hyperbolic Sine Hyperbolic Cosine Hyperbolic Tangent Number 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 Type real real real real real real real real real real real real real real real real real real real real Type of Result real real real integer real real real real real integer real real real real radian radian real real real real

Chapter 16.1

CALCULATOR 754

PRO/II Intrinsic Functions

Table 16.1-3 lists special functions that allow direct retrieval of stream and component properties. In the table, cno represents an integer component number which is an integer constant or variable, sid is a stream identifier or ISn value. This identifier must appear on the SEQUENCE statement to be used by a PRO/II intrinsic function. Property values are retrieved in the dimensional units used for problem input. Table 16.1-3 PRO/II Intrinsic Functions Function Pure Component Properties CMW(cno) CNBP(cno) CSPGR(cno) CTC(cno) CPC(cno) CVC(cno) COMEGA(cno) Molecular weight Normal boiling temperature Specific gravity (60F/60F) Critical temperature Critical pressure Critical volume, cc/gm-mole Acentric factor Description of Property

Properties of Components in Streams SCMF(cno,sid) SCWF(cno,sid) SCVF(cno,sid) SCMR(cno,sid) SCWR(cno,sid) SCLVR(cno,sid) SCGVR(cno,sid) Stream Properties SMR(sid) SWR(sid) SLVR(sid) ASLVR(sid) SGVR(sid) ASGVR(sid) STEMP(sid) SPRESSURE(sid) Mole rate of stream Weight rate of stream Standard liquid volume rate of stream Adjusted std. liquid volume rate of stream Standard gas volume rate of stream Adjusted std. gas volume rate of stream Stream temperature Stream pressure Molar fraction of component in stream Weight fraction of component in stream Standard liquid volume fraction Molar rate of component in stream Weight rate of component in stream Standard liquid volume rate of component Standard gas volume rate of component

Chapter 16.1

CALCULATOR 755

Stream Property Storage Subroutines

SRXSTR Syntax
nn CALL SRXSTR(type, value, sid)

A call to SRXSTR stores a CALCULATOR vector element as a property of stream sid. Values being stored must be computed in the dimensional units used for data input. The resulting stream is flashed at the new conditions to determine its thermodynamic state.

type

This entry identifies the stream property to store. Available options are listed in Table 16.1-4. TABLE 16.1-4 STREAM PROPERTIES STORED BY SRXSTR type= SMR SWR SLVR ASLVR SGVR ASGVR STEMP SPRESSURE Description mole rate of stream weight rate of stream standard liquid volume rate adjusted std liquid volume rate standard gas volume rate of stream adjusted std gas volume rate of stream stream temperature stream pressure

value

This argument supplies or identifies the value of the property to store. It can be a real constant or variable. The sid entry identifies the stream in which to store the property. It may be any stream identifier listed on the SEQUENCE statement of the setup section, or an element of array IS in the form ISn. For example:
CALL SRXSTR(STEMP, R(14), SR4) stores the value of element 14 from array R as the temperature of stream SR4.

sid

Consider these examples.

CALL SRXSTR( ASLVR, 100, SRL ) Sets adjusted standard liquid volume rate of stream SRL. The numeric value (100) uses the same liquid volume units used for simulation input data.

Chapter 16.1

CALCULATOR 756

CALL SRXSTR( ASGVR, 500, SRG ) Sets adjusted standard gas volume rate of stream SRG. The numeric value (500) uses the same gas volume units used for problem input.

SRVSTR Syntax
nn CALL SRVSTR(type, array, sid, i, j)

A call to SRVSTR stores a range of values representing component stream properties from a CALCULATOR array into a stream. The resulting stream is flashed at the new conditions to determine its thermodynamic state. type This entry identifies the component property to store in the stream. Available options are listed in Table 16.1-5. Table 16.1-5 Stream Component Properties Stored by SRVSTR type= SCMR SCWR SCLVR SCGVR Description molar rate of component in stream weight rate of component in stream component standard of liquid volume rate ccomponent standard gas volume rate

array sid

The initial element of a real CALCULATOR array containing values to store as properties of components in a stream. The sid entry identifies the stream in which to store the property. It may be any stream identifier listed on the SEQUENCE statement of the setup section, or an element of array IS in the form ISn. These two entries are component id numbers. They indicate the first and last components, respectively, for which the property is stored. For example:

i, j

100 CALL SRVSTR(SCWR, V(12), FD1, 2, 5 )

stores elements V(12) - V(15) as the weight flow rates of components 2 - 5 in stream FD1. Stream FD1 is re-flashed using the new composition with the previous temperature and pressure.

Chapter 16.1

CALCULATOR 757

Calculational Flow Control Statements

nn GOTO mm

This is the standard FORTRAN statement that branches to label mm unconditionally. GO TO written as two words is also supported.
nn CONTINUE

This statement serves as a branch destination or the end of a DO loop. It performs no calculations.

IF Statements
nn IF (logical expression) conditional clause The IF statement allows logical branching during calculations and conforms to standard FORTRAN rules for IF statements. A logical expression that evaluates to TRUE initiates execution of the conditional clause. When the logical expression evaluates to FALSE, the conditional clause does not execute. The conditional clause must not be one of the following:
REAL IF ENDIF INTEGER ELSEIF DO DIMENSION ELSE RETURN

Table 16.1-6 lists logical operators allowed in an IF expression. These operators are valid only when they appear inside the logical expression (enclosed by parenthesis) of IF statements, and not in the general Fortran code. Table 16.1-6 Logical Operators In IF Statements Operator .EQ. .NE. .LT. .GT. .GE. .LE. .AND. .OR. .EQV. .NEQV. .NOT. Description equal to not equal to less than greater than greater than or equal to less than or equal to both true either true equivalent not equivalent true/false toggle

Chapter 16.1

CALCULATOR 758

nn IF (expression) THEN ELSEIF (expression) THEN ELSE ENDIF

These statements conform to standard FORTRAN IF-THEN-ELSE statements, allowing for structured branching of code. ELSE IF and END IF written as two words are also accepted. Block IF constructs may be nested.

DO Loops
nn DO mm iname= i, j, k

This statement defines the beginning of a DO loop having a range extending through statement label mm. i and j are initial and final indices respectively. The increment step k is optional and defaults to 1.
nn DO mm ISn= sid1, sid2

This statement defines the beginning of a stream DO loop having a range extending through statement label mm. ISn is a stream variable, and sid1 and sid2 must be stream ids appearing on the SEQUENCE statement. No incremental step index (comparable to k) is allowed.

OPEN Statement
nn OPEN(FILE=fileide, ACCESS=OVERWRITE or APPEND)

The OPEN statement opens a file for CALCULATOR output. For PC, VAX, and UNIX platforms, the default output name is fileid.CAL, where fileid is the current input file name. A unique filename of up to 12 characters, can be specified, if necessary. However, it must have a .CAL extension. Underscore characters are not allowed (e.g., FILE_01). Any OPEN statement automatically closes the previously opened file.

WRITE and FORMAT Statements

nn WRITE (*, format) expression, expression, ... nn FORMAT (item, item, ...)

These statements allow output using full FORTRAN format control. Output will be to the file most recently opened with the OPEN statement. The WRITE statement list may include constants, variables, expressions, or array names. Specifying an array name causes all elements of the array to be written. The WRITE statement refers to a FORMAT statement defining the output format. The following standard FORTRAN format items are supported.

Chapter 16.1

CALCULATOR 759

Format Items nIw.d nFw.d, nEw.dEe, nDw.d, nGw.dEe xxxxx, nHxxxxx Tn, TLn, TRn, nX kP S, SS, SP /, : n(...)

Function Output integer data Output real data Output character constants Tab control Scale factor Control of sign output Line control Grouping

OUTPUT Statement
nn OUTPUT {R( i : j ), P( i : j ), C( i : j ), V( i : j ), IX( i : j ), IS( i : j )}

This is a special output statement provided with PRO/II application. It outputs calculator-supplied arrays or portions of these arrays to the currently open file. Entries i and j refer to the first and last elements of the array to be output. If they are absent, the entire array will be output.

DISPLAY Statement
nn DISPLAY {R( i : j ), P( i : j ), C ( i : j ), V( i : j ), IX( i : j ), IS( i : j )}

The DISPLAY statement prints out calculator-supplied array values to the standard report file during calculations. Entries i and j are defined in the same way as the OUTPUT statement.

TRACE Statement
nn TRACE option

Trace statements control printing an historical trace as calculations proceed. This facilitates debugging the code in the procedure. Options are: ON BRANCH OFF Example:
TRACE BRANCH (Traces branching only) TRACE OFF (No trace at all) TRACE ON (Traces every statement)

Prints line number, statement number, and (action taken/new variable value) as each statement executes. Prints TRACE information only for branching statements such as IF, GOTO or DO. Turns off all TRACE options.

Chapter 16.1

CALCULATOR 760

Calculation Termination Statements

nn STOP

This statement stops all flowsheet calculations and proceeds directly to the output report. The solution flag for the entire flowsheet is set according to the user-defined value of ISOLVE.
nn RETURN

The RETURN statement signals the end of the calculation procedure of the calculator and must appear as the last statement in the procedure section. Only one RETURN statement is allowed. The solution flag for the CALCULATOR is set according to the user-defined value of ISOLVE.

Examples
E16.1-1: Determination of Flash Point Use Nelsons method to estimate the flash point from D86 distillation characterization data.
CALCULATOR UID=CL1,NAME=FLASH POINTS $ $ This unit calculates the FLASH POINTS of STREAMS $ V1, V2, V3, V4, V5, and V6 using the formula: $ FP= 0.64 * (D86(10)+D86(IP))/2.0 - 100.0 $ Method of Nelson where the D86 points are in deg F. $ The final results in deg C are stored in R(1) through R(6). $ $ SETUP SECTION - RETRIEVE PARAMETERS $ DEFINE P(1), AS, STREAM=V1, D86(10) DEFINE P(2), AS, STREAM=V1, D86(IP) DEFINE P(3), AS, STREAM =V2, D86(10) DEFINE P(4), AS, STREAM =V2, D86(IP) DEFINE P(5), AS, STREAM =V3, D86(10) DEFINE P(6), AS, STREAM =V3, D86(IP) DEFINE P(7), AS, STREAM =V4, D86(10) DEFINE P(8), AS, STREAM =V4, D86(IP) DEFINE P(9), AS, STREAM =V5, D86(10) DEFINE P(10), AS, STREAM =V5, D86(IP) DEFINE P(11), AS, STREAM =V6, D86(10) DEFINE P(12), AS, STREAM =V6, D86(IP) $ $ PROCEDURE SECTION - METHOD OF NELSON

Chapter 16.1

CALCULATOR 761

$ PROCEDURE DIMENSION D8610(6), D86IP(6) DO 10 I = 1, 6 $ $ $ $ $ $ $ $ $ COPY PARAMETERS TO LOCAL ARRAYS, CONVERT TO DEG F D8610(I) = P(2*I-1) * 1.8D0 + 32.0D0 D86IP(I) = P(2*I-1) * 1.8D0 + 32.0D0 EVALUATE FORMULA D86AVG = (D8610(I) + D86IP(I)) / 2.0D0 FP = (D86AVG * 0.64D0) - 100.0D0 CONVERT BACK TO DEG C AND STORE

R(I) = (FP - 32.0D0) / 1.8D0 10 CONTINUE RETURN

E16.1-2: Material Balancing with the Calculator

Compute the material balance of hydrogen (component 2) about a recycle loop. If the balance is not met to within 0.1% based on the overall feeds, set the solution flag to indicate unit not solved. This forces the recycle to continue iterating, even if the flowing streams have changed less than the flowsheet stream tolerance. CALCULATOR UID=CL2 $ $ SETUP SECTION Set up feeds and product stream labels $ on SEQUENCE statement, and assign a label to RESULT 1. $ SEQUENCE STREAM=H2FD, FD1, FD2, PURG, PRDV, PRDL RESULT 1, RELATIVE MB $ $ PROCEDURE SECTION $ PROCEDURE $ $ Sum up H2 in the feeds H2FEED = 0. DO 10 IS1 = H2FD, FD2 H2FEED = H2FEED + SCMR(2,IS1) 10 CONTINUE $

Chapter 16.1

CALCULATOR 762

Check for any H2 in feed. If not, set NOT SOLVED flag. IF (H2FEED .LT. 0.0001) THEN R(1) =O ISOLVE = 2 GO TO 99 ENDIF

Sum up H2 in the products H2PROD = 0. DO 20 IS1 = PURG, PRDL H2PROD = H2PROD + SCMR(2, IS1) 20 CONTINUE $ $ Calculate the imbalance of H2 across the unit R(1) = (H2FEED - H2PROD) / H2FEED $ $ If H2 balance is within tolerance, return ISOLVE = 1. $ If out of balance, return not solved flag ISOLVE = 2. $ IF(ABS(R(1)) .LE. 0.001) THEN ISOLVE = 1 ELSE ISOLVE = 2 ENDIF $ 99 RETURN

$ $

Chapter 16.1

CALCULATOR 763

E16.1-3: Calculating A Variable Value Only Once for Use In A VARY Construct In iterative flow sheets, each CALCULATOR may execute on each iteration of the recycle loops, depending upon where the CALCULATOR is located in the flowsheet. This can compromise a value when the same variable is used in a VARY statement in another unit, such as a CONTROLLER or OPTIMIZER.

To prevent such data corruption, the Fortran PROCEDURE should use an IF construct to control when the CALCULATOR computes a new value. Typically, the value is computed only once. PRO/II software initializes the pre-defined variables to a large negative value on the first invocation of the CALCULATOR. It does not re-initialize them on subsequent re-entries. The following sample code illustrates how to use an IF statement to take advantage of this behavior. Variables R( 1 ) and R( 4 ) are assumed to appear in VARY statements elsewhere in the flowsheet.

$ 3A. Use the variable value itself as a calculation flag

$ PROCEDURE IF( R( 1 ) .LT. -1.0E-30 ) R( 1 ) = 150.0 $ $ 3B. Set R( 4 ) on every odd iteration. IX( 1 ) is used as an iteration counter. $ The MOD function returns the remainder when IX( 1 ) is divided by 2. IF( IX(1) .LE. 0 ) THEN IX(1) = 1 R ( 4 ) = 0.0 END IF IF( MOD( IX( 1 ) , 2 ) .NE. 0 ) THEN R( 1 ) = R( 1 ) + 150.0 IX( 1 ) = IX( 1 ) + 1 END IF RETURN

Chapter 16.1

CALCULATOR 764

16.2 Stream Calculator

Keyword Summary Unit Identification (required)
STCALC UID=uid, {NAME=text}

Feeds and Feed Blending (conditional)

The FEED statement is required when using the OVHD and BTMS statements. It is optional if only a PROD statement is present.
FEED {sid, 1.0/ ...}

Stream Splitting Products (optional)

The OVHD and BTMS statements are both required for stream splitting.
OVHD or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid}, {PRESSURE(upres)=value or DP(upres)=0.0}, {TEMP(utemp)=value or DT(utemp)=value or DEWT or BUBT or DTAD(utemp)=value or DTBB(utemp)=value}, {TEST(utemp)=value} and BTMS V=sid or L=sid ,{W=sid, S=sid}, or V=sid, L=sid, {W=sid, S=sid}, or M=sid, {W=sid, S=sid}, {PRESSURE(upres)=value or DP(upres)=0.0}, {TEMP(utemp)=value or DT(utemp)=value or DEWT or BUBT or DTAD(utemp)=value or DTBB(utemp)=value}, V=sid or L=sid ,{W=sid, S=sid},

Chapter 16.2

STREAM CALCULATOR 765

Stream Splitting Specifications (conditional)

At least one specification statement is required for stream splitting. Fraction based on feed:
FOVHD(basis) i, j, value/ ... FBTMS(basis) i, j, value/ ...

Actual rate:
ROVHD (urate) i, j, value/ ... RBTMS (urate) i, j, value/ ...

Actual composition:
XOVHD(basis) XBTMS(basis) i, j, value/ ... i, j, value/ ...

Stream Synthesis Products (optional)

The PROD statement is required only for stream synthesis.
PROD or or M=sid, {W=sid, S=sid}, {PRESSURE(upres)=value or DP(upres)=0.0}, {TEMP(utemp)=value or DT(utemp)=value or DEWT or BUBT or DTAD(utemp)=value or DTBB(utemp)=value}, {TEST(utemp)=value} V=sid or L=sid ,{W=sid, S=sid}, V=sid, L=sid, {W=sid, S=sid},

Stream Synthesis Specifications (conditional)

At least one specification statement is required for stream synthesis. Fraction based on feed:
FPROD(basis) i, j, value/ ...

Actual rate:
RPROD(urate) i, j, value/ ...

Actual composition:
XPROD(basis) i, j, value/ ...

{ } entries are optional values given are defaults

Chapter 16.2

( ) keyword qualifiers underlined keywords are default.

STREAM CALCULATOR 766

Calculation Options (optional)

OPERATION STOP=ZERO, DUTY=0.0

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>}

Valid <param> entries are given in Table 16.2-2.

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The STream CALCulator (STCALC) is a general purpose utility module that provides three distinct modes of stream manipulation: feed blending, stream splitting, and stream synthesis. All three modes of operation may appear in a single stream calculator module. Input requirements are listed in Table 16.2-1. The feed blending mode allows an unlimited number of feed streams to be combined in any proportion. Feed streams may be added to or subtracted from each other using arbitrary co-factors to form a blended feed having the desired composition. The stream splitting mode of operation allows the splitting of the components in the resulting feed blend into overhead and bottom products specified by simple splitting rules. In this mode, feed streams must be declared using the FEED statement. The OVHD and BTMS statements together define the desired products, and the FOVHD, FBTMS, ROVHD, RBTMS, XOVHD, and XBTMS statements supply the splitting rules. The products must satisfy the material balance required by the composition and rate of the combined feed. The full thermodynamic state may be defined on the OVHD and/or BTMS statement for their respective products. If the thermal conditions are not given, the product thermodynamic states are calculated by enthalpy balance such that the temperatures are equal. The stream synthesis mode of operation provides the ability to create composite product streams of any composition and thermodynamic state. In this mode, the PROD statement identifies the product streams and defines the thermodynamic state. The FPROD, RPROD, and XPROD statements specify the composition of the products. Feed streams are allowed, but not required. When no feed streams

Chapter 16.2

STREAM CALCULATOR 767

are declared, the products are generated totally independent of material balance considerations. Table 16.2-1 Stream Calculator Input Requirements Statement STCALC FEED OVHD and BTMS ROVHD RBTMS FOVHD FBTMS XOVHD XBTMS PROD RPROD XPROD FPROD OPERATION DEFINE METHODS Stream Separation required required required Stream Synthesis No feeds required optional invalid
1

With feeds required required invalid

Stream Separation & Synthesis required required required

one or more required invalid invalid optional

invalid

invalid

one or more required required one or more required optional

required required invalid optional

required one or more required optional

1 No feed option is functionally equivalent to defining a stream on the PROPERTY statement.

Input Description Unit Identification (required)

The STCALC statement is required as the first statement of each Stream Calculator module. All entries on it are general to all unit operations. Refer to Chapter 11 for descriptions of their use.
STCALC UID=uid, {NAME=text}

Chapter 16.2

STREAM CALCULATOR 768

Feed Blending (conditional)

FEED {sid, 1.0/ ...}

The FEED statement is required when using OVHD and BTMS statements, but is optional if only a PROD statement is present. An unlimited number of feeds are allowed. Feed blending may be accomplished by supplying a scaling factor associated with each feed. For example, suppose the following compositions and FEED statements are given for three feed streams FD1, FD2, and FD3: RATE (MOLES/HR) Component methane ethane propane FD1 121.2 321.3 41.1 FD2 26.5 101.4 99.1 FD3 79.2 55.0 101.2

FEED FD1, 0.5 / FD2, 0.6 / FD3, 0.7

The resulting composition and enthalpy are computed from: methane ethane propane enthalpy 0.5(121.2) + 0.6(26.5) + 0.7(79.2) = 131.94 moles/hr 0.5(321.3) + 0.6(101.4) + 0.7(55.0) = 259.99 moles/hr 0.5(41.1) + 0.6(99.1) + 0.7(101.2) = 150.85 moles/hr 0.5(HFD1) + 0.6(HFD2 )+ 0.7(HFD3 )= Hfeed moles/hr

An adiabatic flash determines the thermal condition of the composite feed. The stream scaling factors may be of any magnitude, greater or less than unity, positive or negative. If any composite feed component flow is negative, an adjustment is made according to the STOP entry on the OPERATION statement. The feed condition then is calculated by a mole weighted average blend of the individual feed stream temperatures.

Stream Splitting Products (optional)

OVHD or or M=sid, {W=sid, S=sid}, {PRESSURE(unit)=value or DP(unit)=0.0}, {TEMP(unit)=value or DT(unit)=value or DEWT or BUBT or V=sid or L=sid ,{W=sid, S=sid}, V=sid, L=sid, {W=sid, S=sid},

Chapter 16.2

STREAM CALCULATOR 769

DTAD(unit)=value or DTBB(unit)=value}, {TEST(unit)=value}

If stream splitting is desired, both the OVHD and BTMS statements are required to identify the two product streams and define the thermodynamic state of each. The total flows of both streams sum to the composite feed rate defined by the FEED statement. Each product may be a single stream or may be flashed into its constituent vapor, liquid, water, and/or solid phases. V, L, or M W These keywords define the phase of each product stream: V for vapor, L for liquid, or M for mixed phase. If only one product is specified, the correct phase is determined and overrides the phase implied by V, L, or M. For water-hydrocarbon systems only, W may designate a decanted water stream. If not specified, decant water is included in the liquid product. The VLLE thermodynamic option is not valid for the STCALC module. For systems with solids, the solids may be separated into a stream designated by S. If S is not given, all solids will leave the separator with the liquid phase stream. PRESSURE is the outlet pressure for OVHD or PROD product streams. Alternatively, DP is the pressure drop measured from the feed with the lowest pressure. The default DP is 0.0. An estimated temperature for the product. In a few cases, this entry may reduce the computation time. It is not allowed when specifying either TEMP or DT. These entries specify that the product is at its dew point or bubble point temperature.

PRESSURE or DP TEST

DEWT or BUBT or TEMP or DT or DTBB or DTAD

TEMP is the outlet temperature for OVHD or BTMS product. Alternatively, DT is the temperature increase measured from the combined feed temperature. A default value is calculated from the heat balance (see the OPERATIONS statement described below). The temperature increment below the bubble point temperature or above the dew point temperature, respectively.

Chapter 16.2

STREAM CALCULATOR 770

Stream Splitting Specifications (conditional)

Splitting specifications are required when OVHD and BTMS statements are present. Each component must be specified exactly once. Fraction based on feed:
FOVHD FBTMS i, j, value/ ... i, j, value/ ...

The fraction of component i through j of the feed leaving with the overhead and bottom products, respectively. Actual rate:
ROVHD (basis, unit) RBTMS (basis, unit) i, j, value/ ... i, j, value/ ...

The actual flowing rate of component i through j in the overhead and bottom products, respectively. Allowable bases are M (mole, default), W (weight), LV (standard liquid volume), and GV (standard vapor volume). Actual composition:
XOVHD(basis) XBTMS(basis) i, j, value/ ... i, j, value/ ...

The fractional composition of components i through j in the overhead and bottom products, respectively. Allowable bases are M (mole, default), W (weight), LV (standard liquid volume), and GV (standard vapor volume). i, j Entries i and j are component ID numbers, indicating the first and last components, respectively, associated with the supplied splitting value. Supplying both i and j defines a group of components, and the value refers to the composition of all the components combined. Each component will have an equal fraction of the range according to the given basis. If j is omitted, it defaults to i, indicating a single component. If i is omitted, it defaults to the first available (unspecified) component. For example: XOVHD(WT) 1, 3, 0.6 FBTMS 4, 100.1/8.05 Components 1, 2, and 3 together comprise 60 weight percent of the overhead (20 weight percent each). 100.1 moles of

Chapter 16.2

STREAM CALCULATOR 771

component 4 and 8.05 moles of component 5 go out the bottom.

Stream Synthesis Products (optional)

The PROD statement is required only for stream synthesis.
PROD or or M=sid, {W=sid, S=sid}, {PRES(unit)=value or DP(unit)=0.0}, {TEMP(unit)=value or DT(unit)=value or DEWT or BUBT or DTAD(unit)=value or DTBB(unit)=value}, {TEST(unit)=value} V=sid or L=sid ,{W=sid, S=sid}, V=sid, L=sid, {W=sid, S=sid},

When a single synthesized product is desired, the PROD statement is required. This statement identifies the synthesized product stream and defines its thermodynamic state. Each product may be a single stream or may be flashed into its constituent vapor, liquid, water and/or solid phases. Product splitting and product synthesis may both occur in the same STCALC module.

V, L or M W

These keywords define the phase of each product stream: V for vapor, L for liquid, or M for mixed phase. If only one product is specified, the correct phase is determined and overrides the phase implied by V, L, or M. For water-hydrocarbon systems only, W may designate a decanted water stream. If not specified, decant water is included in the liquid product. The VLLE thermodynamic option is not valid for the STCALC module. For systems with solids, the solids may be separated into a stream designated by S. If S is not given, all solids will leave the separator with the liquid phase stream. PRES is the outlet pressure for the product stream. Alternatively, DP is the pressure drop measured from the feed with the lowest pressure. When no FEED statement is present, the PRES entry is required. When using a feed statement, the default DP is 0.0. An estimated temperature for the product. In a few cases, this entry may reduce the computation time. It is not allowed when specifying entries TEMP or DT. These entries set the product to the dew point or bubble point temperature. When no FEED statement is present,

PRES or DP

TEST

DEWT or

Chapter 16.2

STREAM CALCULATOR 772

BUBT or TEMP or DT or DTBB or DTAD

STCALC

one of the TEMP, DEWT, BUBT, DTAD, or DTBB entries is required. In this case, DT is invalid. TEMP is the outlet temperature for the product stream. Alternatively, DT is the temperature increase measured from the combined feed temperature. When the FEED statement is present, the default DT is 0.0. These entries specify the temperature increment below the bubble point or above the dew point temperature, respectively, for the product.
UID=uid, {NAME=text}

Stream Synthesis Specifications (conditional)

At least one of the following specification statements is required when a PROD statement is present. Every component must be specified exactly once. FPROD i, j, value/ ...

The fraction of components i through j in the feed which is contained in the synthesized stream. value may be any non-negative number, including values greater than 1.0. FPROD may be used only when the FEED statement is present. RPROD (basis, unit) i, j, value/ ...

The actual total flowing rate of components i through j in the synthesized product. For example, if the total rate for components 1 through 4 is given as 1.0, each component will have a rate of 0.25. Allowable bases are M (mole, default), W (weight), LV (standard liquid volume) and GV (standard vapor volume). XPROD (basis) i, j, value/ ...

The fractional composition of components i through j in the synthesized product. Allowable bases are M (mole, default), W (weight), LV (standard liquid volume) and GV (standard vapor volume). XPROD may only be used when the FEED statement is present.

i, j

Entries i and j are component ID numbers, indicating the first and last components, respectively, associated with the supplied synthesis value. Supplying both i and j defines a group of components, and the value refers to the composition of all the components combined. Each component will have an equal fraction of the range according to the given basis. If j is omitted, it defaults to i, indicating a single component. If i is omitted, it defaults to the first available (unspecified)

Chapter 16.2

STREAM CALCULATOR 773

component. Refer to Example 16.2-1.

Calculation Options (optional)

OPERATION STOP=ZERO, DUTY=0.0

The OPERATION statement controls negative composition handling for the composite feed and overall heat balance.

STOP

This entry sets the error handling flag. Available options are defined below. ZERO Reset any negative component rates in the composite feed to zero. If specified component rates are greater than those in the composite feed, reset the component rates in either the OVHD or BTMS (whichever is specified) to the limiting feed rate, and set the component rate in the other stream to zero. If a specification is impossible, set it to the limiting value. Set the unit solution flag to solved. This is the default.

ABSO

Set the rates of negative components in the feed to their absolute value. When product splitting specifies component flow rates greater than those in the composite feed, reset those rates in either the OVHD or BTMS (whichever is specified) to the limiting feed rate, and set the component rate in the other stream to zero. If a specification is impossible, set it to the limiting value. Set the unit solution flag to solved. Negative compositions or impossible specifications set the unit solution flag to not solved. Within a recycle environment, three consecutive failures are allowed before termination. If INTERACTIVE is active, control reverts to the interactive command line.

FAIL

DUTY

The overall heat supplied to the separation device as measured by enthalpy balance around all the feeds and separated products. This is used only if temperature is not specified in some way on both the OVHD or BTMS products. If the thermal conditions are supplied for both products, then this entry is ignored and a warning message is issued. If thermal conditions for neither product are supplied, then both products leave the separation device at the same temperature required to satisfy the heat balance. The streams generated by the

Chapter 16.2

STREAM CALCULATOR 774

PROD statement are not considered for the heat balance.

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>}

Valid <param> entries are given in Table 16.2-2.

TABLE 16.2-2 VALID DEFINE <PARAM> ENTRIES TEMP(prno,unit) PRESSURE(prno,unit) DT(prno,unit) DTBB(prno, unit) DTAD(prno, unit) DP(prno, unit)
prno idno
1

FACTOR(fdno) DUTY(unit,basis) 2 FOVHD(idno,basis) FBTMS(idno,basis) FPROD(idno,basis) ROVHD(idno,basis)

RBTMS(idno,basis) RPROD(idno,basis) XOVHD(idno,basis) XBTMS(idno,basis) XPROD(idno,basis)

refers to product numbers: OVHD=1, BTMS=2, PROD=3 refers to spec value in sequence given on the FOVHD (or FBTMS, etc.) statement.

Thermodynamic Set Selection (optional)

METHOD SET=setid

When two or more thermodynamic method sets appear in the problem, the METHODS statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

Examples
E16.2-1: Component separation with net duty. Split feed stream 5 into streams 6 and 7. Stream 6 has a pressure drop of 5 input pressure units and a temperature drop of 10 degrees. Stream 7 has an increase of 5 input pressure units and a temperature determined by enthalpy balance with a heat gain of 0.5 million input duty units. Specify a split such that 95% of component 1, 93% of component 2, and 70% of each of components 3 and 4 go to the overhead. Components 5 through 9 each contribute 24 (120 divided by 5

Chapter 16.2

STREAM CALCULATOR 775

components) standard liquid volume units to the bottoms, while 100 input weight units of component 10 exit in the overhead product.

STCALC

UID=M1, NAME=SYN-FEED FEED 5 OVHD M=6, DP=5, DT=-10 BTMS M=7, DP=-5 FOVHD 0.95 / .93 / 3, 4, .7 RBTMS(LV) 5, 9, 120 ROVHD(WT) 10, 100 OPERATION DUTY=0.5

E16.2-2: Stream synthesis. Create stream SY1 at 100 C, 200 KPa, with a flow rate of 42.1 Kg/hr for component 1, and 0.5 Kg/hr for component 2. All other components have a rate of zero.
STCALC UID=SYN, NAME=FD SYN PROD M=SY1, TEMP(C)=100, PRESSURE(KPA)=200 RPROD(WT,KG/HR) 1, 42.1 / 2, 0.5 / 3, 20, 0.0

E16.2-3: Combination feed synthesis and component splitter. Synthesize feed stream FD as the sum of 50% of stream C3A, 100% of stream C3B, and subtract from that 20% of stream C3C. Set the temperature of stream FD to 100. The overhead has a 2 pressure unit drop from the lowest pressured feed and is at bubble point. The synthesized product pressure is set to the same pressure as stream C3A. The overhead is 99% pure propylene on a mole basis, and the bottoms contains 97% of the propane in the feed.
STCALC UID=ST-1, NAME=C3SPLIT FEED C3A, 0.5 / C3B, 1.0 / C3C, -.2 OVHD M=PPYN, DP=2, BUBT BTMS M=PPAN, DP=-3, PROD M=FD, TEMP=100 XOVHD 1, 0.99 XBTMS 2, 0.97 FPROD 1, 2, 1.0 DEFINE PRESSURE(3,KPA) as STREAM=C3A, PRESSURE

Chapter 16.2

STREAM CALCULATOR 776

16.3 Heating/Cooling Curves

Keyword Summary Unit Identification (required)
HCURVE UID=uid, {NAME=text} {PLOT}

Evaluation Conditions (required)

Constant Entropy Curve
ISOTHERMAL STREAM=sid, DT(utemp)=0.0 or TEMP(utemp)=value, value, DP(upres)=0.0 or PRESSURE(upres)=value, value or HX=uid, HOT or COLD, or HXRIG=uid, SHELL or TUBE, or LNGHX=uid, CELL=i, or AIRCOOL=uid, AIR or TUBE, or COLUMN=uid, or SIDESTRIPPER=uid, HEAT=i or COOL=i, {PRESSURE(upres)=value,value}, or FLASH=uid, POINTS=11, {GAMMA, KPRINT}

Equal enthalpy increment curves:

ADIABATIC STREAM=sid, DT(utemp)=0.0 or TEMP(utemp)=value, value, or DUTY(uduty)=value, DP(upres)=0.0 or PRESSURE(upres)=value, value, or DUTY(uduty)=value,or HX=uid, HOT or COLD, or HXRIG=uid, SHELL or TUBE, or LNGHX=uid, CELL=i, or AIRCOOL=uid, AIR or TUBE, { } entries are optional values given are defaults
Chapter 16.3

( ) keyword qualifiers underlined keywords are default.

HEATING-COOLING CURVES 777

or COLUMN=uid, or SIDESTRIPPER=uid, HEAT=i or COOL=i, {PRESSURE(unit)=value,value}, or FLASH=uid, POINTS=11, {GAMMA, KPRINT}

Equal entropy increment curves:

ISENTROPIC STREAM=sid, DT(utemp)=0.0 or TEMP(utemp)=value, value, or DP(upres)=0.0 or PRESSURE(upres)=value, value, POINTS=11, {GAMMA, KPRINT}

Bubble point curves:

BUBT STREAM=sid, DP(upres)=value or PRESSURE(upres)=value, value, POINTS=11, {TEST(utemp)=value, GAMMA, KPRINT} STREAM=sid, DT(utemp)=value or TEMP(utemp)=value, value, POINTS=11, {PEST(upres)=value, GAMMA, KPRINT}

or BUBP

Dew point curves:

DEWT STREAM=sid, DP(upres)=value or PRESSURE(upres)=value, value, POINTS=11, {TEST(utemp)=value, GAMMA, KPRINT} STREAM=sid, DT(utemp)=value or TEMP(utemp)=value, value, PEST(upres)=value, POINTS=11, { GAMMA, KPRINT}

or DEWP

Print Options (optional)

PROPERTY GENERAL, THERMO, TRANSPORT, CRITICAL, PETROLEUM, ALL, SUMMARY

Thermodynamic Set Selection (optional)

METHODS SET=setid

Chapter 16.3

HEATING-COOLING CURVES 778

General Information
The HCURVE module generates heating or cooling curves for any process stream in the flowsheet, including internal unit operation streams that undergo heating or cooling. Optionally, HCURVE generates additional curves including physical, critical, thermodynamic, transport, and petroleum properties. The generated curves represent a composite of equilibrium flash calculations. If the first and last points are not defined by the user, they are taken from the stream or unit operation data. Flash curves are selected by using the ISO, ADIA, and ISEN statements. ISO curves generate points using equal temperature and pressure increments. ADIA curves use equal enthalpy and either temperature or pressure increments, and ISEN curves use equal entropy and either temperature or pressure increments. ISO curves require less computer time, but ADIA calculations usually yield a better representation of curves that include an inflection point, such as at a phase boundary. Only one pair of bubble point (BUBT or BUBP) and dew point (DEWT or DEWP) curves will be plotted per HCURVE unit. Points that fail during calculations are omitted from plots.

Input Description Unit Identification (required)

HCURVE UID=uid, {NAME=text}, {PLOT}

The UID, NAME, and PLOT entries on the HCURVE statement are general to all unit operations. Refer to Section 10.2 for a description of their use. The PLOT entry may be used to request a plot for a phase diagram.

Evaluation Conditions (required)

ISOTHERMAL STREAM=sid, DT(utemp)=0.0 or TEMP(utemp)=value, value, DP(upres)=0.0 or PRESSURE(upres)=value, value, POINTS=11, {GAMMA, KPRINT} STREAM=sid, DT(utemp)=0.0 or TEMP(utemp)=value, value, DP(upres)=0.0 or PRESSURE(upres)=value, value, or DUTY(uduty)=value, POINTS=11, {GAMMA, KPRINT}

or ADIABATIC

Chapter 16.3

HEATING-COOLING CURVES 779

or ISENTROPIC STREAM=sid, DT(utemp)=0.0 or TEMP(utemp)=value, value, or DP(upres)=0.0 or PRESSURE(upres)=value, value, POINTS=11, {GAMMA, KPRINT} HX=uid, HOT or COLD, HXRIG=uid, SHELL or TUBE, LNGHX=uid, CELL=i, AIRCOOL=uid, AIR or TUBE, COLUMN=uid, or SIDESTRIPPER=uid, HEAT=i, or COOL=i, {PRESSURE(upres)=value,value}, FLASH= uid, POINTS=11, {GAMMA, KPRINT}

or ISOTHERMAL and or ADIABATIC or or or or

or or or BUBT BUBP DEWT DEWP

STREAM=sid, DT(utemp)=0.0 or TEMP(utemp)=value, value, DP(upres)=0.0 or PRESSURE(upres)=value, value, POINTS=11, {GAMMA, KPRINT}, {TEST(utemp)=value or PEST(upres)=value}

A maximum of 99 heating/cooling curves may be defined within any HCURVE unit operation. Individual ISO, ADIA, ISEN, BUBT, BUBP, DEWT and DEWP statements may be included in any order. ISOTHERMAL Each curve is constructed from a series of flashes at equal temperature and pressure increments. Additional points are reported if phase boundaries are crossed. Each curve is constructed from a series of flashes at equal enthalpy and pressure increments. Additional points are reported if phase boundaries are crossed. Each curve is constructed from a series of flashes at equal temperature or pressure increments at constant entropy. Additional points are reported if phase boundaries are crossed. Each curve is constructed from a series of bubble point temperature calculations at equal pressure increments. Each curve is constructed from a series of bubble point pressure calculations at equal temperature increments. Each curve is constructed from a series of dew point

ADIABATIC

ISENTROPIC

BUBT

BUBP

DEWT

Chapter 16.3

HEATING-COOLING CURVES 780

temperature calculations at equal pressure increments. DEWP Each curve is constructed from a series of dew point pressure calculations at equal temperature increments. This entry is required to specify a single stream label identifying the stream for the heating/cooling curve. Multiple streams are not allowed in a single curve. One of these entries may be used to supply a single unit operation identifier. The heating/cooling curve is evaluated on a stream internal to this unit operation, as identified with the following entries. These entries are used only with the HX entry to select either the hot or cold side of the heat exchanger for evaluation. The feed and product streams define the thermal conditions at the beginning and end points on the curve. These entries are used only with the HXRIG entry to select either the shell or tube side of the heat exchanger for evaluation. The feed and product streams define the thermal conditions at the beginning and end points on the curve. The CELL entry is used only with the LNGHX entry to identify the cell number of the LNG heat exchanger. The feed and product streams define the thermal conditions of the beginning and end points on the curve. The argument i is the assigned CELL number. These entries are used only with the AIRCOOL entry to select either the air or shell side of the heat exchanger for evaluation. The feed and product streams define the thermal conditions at the beginning and end points on the curve. Used with either the COLUMN or SIDE entry to identify the heater (or cooler) number in the column. The HEAT and COOL keywords are equivalent, and may be used interchangeably. The i argument is the assigned

STREAM or HX or HXRIG or LNGHX or AIRC or COLUMN or SIDE or FLASH HOT or COLD

SHELL or TUBE

CELL=i

AIR or TUBE

HEAT=i or COOL=

Chapter 16.3

HEATING-COOLING CURVES 781

HEATER/COOLER number. The first flash point on the curve is thermally defined by the thermodynamic state of the process stream in the column. For a condenser, this is the overhead vapor entering the condenser. For a reboiler represented by a heater on bottom tray, this is the bottom product. For a pumparound, this is the liquid or vapor on the FROM tray. The last flash point on the curve is thermally defined by the duty on the heater/cooler calculated in the column solution. The pressure is set at the return tray pressure for pumparounds or by DP=0.0 for the condenser and reboiler. TEMP=a,b The TEMP entry defines the beginning and ending temperatures for the heating or cooling curve. The TEMP keyword is not valid with any unit operation entries (HX, HXRIG, LNGHX, AIRCOOL, COLUMN, SIDE, or FLASH), since the thermal conditions are defined by the unit operations. TEMP is not valid with DT or DUTY. Argument a represents the beginning temperature, while b is the endpoint temperature of the curve. If b is not given, it defaults to a (constant temperature). Specifying argument a is mandatory. The DT entry defines the temperature increment between flashes on the heating/cooling curve. Positive values indicate temperature increase. DT is valid only on ISO, BUBP, and DEWP statements. DT is not valid with any unit operation entries (HX, HXRIG, LNGHX, AIRCOOL, COLUMN, SIDE, or FLASH), since the thermal conditions are defined by the unit operations. DT cannot be used with TEMP or DUTY. DUTY defines the enthalpy difference between the final and initial points of the heating or cooling curve. DUTY is not valid with any unit operation entries (HX, HXRIG, LNGHX, AIRCOOL, COLUMN, SIDE, or FLASH), since the endpoint conditions are defined by the unit operations. Using DUTY excludes using the TEMP and DT entries. When COLUMN or SIDE is active, DUTY does not refer to the duty id of the column. Use the HEAT/COOL keyword instead.

or DT

or DUTY=a

Chapter 16.3

HEATING-COOLING CURVES 782

PRESSURE=a,b

Argument a is the beginning pressure and b is the ending pressure for the heating/cooling curve. The PRESSURE keyword is not valid with any of the following unit operation entries HX, HXRIG, LNGHX, AIRCOOL, or FLASH, since pressure conditions are defined by the unit operations. The PRESSURE keyword is valid with the COLUMN and SIDE unit operations, enabling modeling of pumped reboiler circuits. PRESSURE also is not valid with the DP keyword. If b is not given, it defaults to a (constant pressure). If a is not given, it defaults to the stream pressure.

or DP

DP is the pressure increment between flashes on the heating/cooling curve. Positive values indicate pressure increase. The DP keyword is valid only on ISO, ADIA, BUBT, and DEWT statements. DP is not valid with unit operation entries (HX, HXRIG, LNGHX, AIRCOOL, COLUMN, SIDE, or FLASH), since the pressure conditions are defined within the unit operations. DP excludes the PRESSURE entry. This entry supplies the number of flash calculations performed to construct the heating/cooling curve. The number of points is always one greater than the number of increments. Thus, the default of 11 points implies 10 equal increments. Flashes performed to cross phase boundaries may generate additional points. Presence of the GAMMA keyword requests a report of liquid activity coefficients, vapor fugacity coefficients and Poynting correction factors for each flash point. GAMMA is valid only when used with liquid activity coefficient methods. This requests a report of K-values for each flash point. TEST allows supplying an estimate of temperature for the first flash point in the curve. It is allowed only for bubble point or dew point temperature calculations, but is used rarely. PEST supplies an estimate of pressure for the first flash

POINTS

GAMMA

KPRINT TEST

PEST

Chapter 16.3

HEATING-COOLING CURVES 783

point in the curve. It is allowed only for bubble point or dew point pressure calculations, but is used rarely.

Print Options (optional)

PROPERTY GENERAL, THERMO, TRANSPORT, CRITICAL, PETROLEUM, ALL, SUMMARY

Entries on the PROPERTY statement select various output reports for every heating/cooling curve in the HCURVE module. Table 16.3-1 lists the properties available for each option. TABLE 16.3-1 PROPERTY STATEMENT PRINTOUT OPTIONS KEYWORD OPTION printed by default PROPERTY temperature pressure molar flow rate flowing enthalpy weight flow rate molecular weight entropy (per mole) molecular weight actual density standard volume flow Z factor specific gravity flowing entropy enthalpy (per weight) ideal heat capacity heat capacity entropy (per weight) latent heat viscosity thermal conductivity surface tension Pseudo-critical X X TOTAL STREAM X X X X X X X X X X X X X X X X X X X VAPOR PHASE LIQUID PHASE

GENERAL

THERMO

X X X X

X X X

TRANSPORT

X X

X X X

CRITICAL

Chapter 16.3

HEATING-COOLING CURVES 784

TABLE 16.3-1 PROPERTY STATEMENT PRINTOUT OPTIONS KEYWORD OPTION PROPERTY temperature pressure Z factor PETROLEUM API gravity Watson K MABP temperature Selects all options above total molar flow temperature pressure mole fraction vapor weight fraction vapor flowing enthalpy X X X X X X TOTAL STREAM VAPOR PHASE X X X X X X LIQUID PHASE X X X X X X

ALL SUMMARY

The SUMMARY option is a special summary printout. When selected by itself, the default printout is suppressed. When any other print option is selected, the default printout is included.

Thermodynamic Set Selection (optional)

METHOD SET=setid

When two or more thermodynamic method sets appear in the problem, the METHODS statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations.

Chapter 16.3

HEATING-COOLING CURVES 785

Examples
E16.3-1: Sample Calculations Use a single HCURVE module to perform the following calculations: Use isothermal increments to flash stream 1 over the range (P,T) = (200,100) to (P,T) = (300,400). Use a temperature increment of 15 degrees and a pressure increment of 5 pressure units to generate 21 points. Perform adiabatic flashes on stream 2 using a pressure increment of 0.5 pressure units. Divide the overall flowing enthalpy increase of 5 million energy units into 10 equal increments, which requires 11 points. Flash stream 3 eleven times in the range from 100 to 200 pressure units to obtain the bubble point temperature at each point. Flash stream 4 eleven times to obtain a dew point pressure curve. Starting at its feed conditions, and increase temperature in increments of 20 degrees. Flash heater/cooler number 1 (usually the condenser) of distillation column C1 eleven times using constant enthalpy increments. Request reports of thermodynamic and petroleum properties.
HCURVE UID=HC1, NAME=HCURVE 1
ISOTHERMAL STREAM=1,TEMP=100, 400, PRESSURE=200, 300, POINTS=21

ADIA STREAM=2, DP=0.5, DUTY=5 BUBT STREAM=3, PRESSURE=100, 200 DEWP STREAM=4, DT=20 ADIA COLUMN=C1, HEAT=1 PROPERTY THERMO, PETROLEUM

E16.3-2: Reference A Unit Operation Product Generate an isothermal HCURVE for a stream created by a unit operation:
FLASH UID=FL1 FEED 1,2 PROD M=MIX ISO TEMP=80, PRESSURE=14.696 HCURVE UID=HC1 ISO FLASH=FL

Chapter 16.3

HEATING-COOLING CURVES 786

16.4 Phase Envelope

Keyword Summary Unit Identification (required)
PHASE UID=uid, {NAME=text} {PLOT}

Evaluation Conditions (required)

EVALUATE STREAM=sid, {LFRAC=value}, {POINTS=value and DP(upres)=value and IPRESSURE(upres)=147.0}, {IPLOT=ON or OFF, CPLOT=n} VERSION=V5 or V4 PSTART(upres)= value (Default for V5 PSTART(ATM)=1, V4 PSTART(ATM)=10)

General Information
The PHASE module generates phase envelopes for multi-component streams using the Peng-Robinson (PR) or Soave-Redlich-Kwong (SRK) equations of state and their derivatives (i.e., PRm, PRP, PRS, SRKM, SRKP, SRKS). Supplying a value for the optional LFRAC entry generates a curve of constant liquid mole fraction (L/F). Each EVALUATE statement calculates a separate phase envelope or liquid fraction curve. A maximum of five EVALUATE statements may appear in each PHASE module. The true critical point, cricondentherm, cricondenbar, and other points on the envelope are determined with the Michelsen method. The PHASE module always treats water as a regular component, regardless of the declared state of water immiscibility. Note that systems containing more than one mole percent hydrogen usually are not totally condensable, so bubble points may not be possible. Among others, helium and nitrogen often cause the same problem. Results of bubble point calculations for streams containing high percentages of these components should be reviewed carefully.

Chapter 16.4

PHASE ENVELOPE 787

An optional report of the results of each curve is available by supplying the POINTS, DP, and IPRESSURE entries. These points are supplemental to the normal phase diagram. Prior to PRO/II software version 5, the phase envelope was limited to systems of less than 50 components.

Input Description
Unit Identification (required)
PHASE UID=uid, {NAME=text,} {PLOT}

All entries on the PHASE statement are general to all unit operations. Refer to Section 10.2 for a description of their use.

Evaluation Conditions (required)

EVALUATE STREAM=sid, {LFRAC=value}, {POINTS=value and DP(unit)=value and IPRESSURE(PSIA)=147.0}, {IPLOT=ON or OFF, CPLOT=n} VERSION=V5 or V4 PSTART(upres)= value (Default for V5 PSTART(ATM)=1, V4 PSTART(ATM)=10)

Each EVALUATE statement defines a single curve. A minimum of one and a maximum of five EVALUATE statements are permitted in one PHASE module.

STREAM LFRAC

This entry identifies the stream for which the curve is generated. LFRAC requests the generation of a curve of constant liquid mole fraction. The value of the entry must be between 0.0 and 1.0. Supplying values for both the POINTS and DP entries requests generation of a supplemental report with that number of POINTS spaced DP pressure units apart. IPRESSURE is the initial pressure value for the supplemental report generated when both the POINTS and DP entries are supplied.

POINTS and DP and IPRESSURE

Chapter 16.4

PHASE ENVELOPE 788

IPLOT

This keyword specifies an individual plot containing the phase diagram for the stream specified on the EVALUATE statement. ON This option specifies that the individual plot be generated. This is the default. OFF This option turns off the individual plot feature. This keyword specifies that a combination plot be generated for all the streams provided on the EVALUATE statement(s). An optional number n (any number from 1 to 9) may be provided for labeling each curve. If a number is not provided, PRO/II software provides a default numbering scheme when the comparison plot is produced A CPLOT keyword must be supplied via the EVALUATE statement for every stream that is to be included on the comparison plot.

CPLOT

VERSION

This keyword specifies the type of algorithm. V5 is for the PRO/II VERSION 5 algorithm. V4 is for the PRO/II VERSION 4 algorithm. VERSION 5 allows the following thermodynamic methods: SRK, SRKM, SRKS, SRKH, SRKP, PR, PRM, PRS, PRH, and PRP. VERSION 4 allows the following thermodynamic methods: SRK, and PR. Starting pressure for the calculation.

PSTART

Thermodynamic Set Selection (optional)

METHOD SET=setid

When two or more thermodynamic method sets appear in the problem, the METHODS statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations. Note that only PR or SRK thermodynamic generators are valid for the Phase Envelope unit operation.

Chapter 16.4

PHASE ENVELOPE 789

Examples
E16.4-1: Phase Envelope of a Natural Gas Stream Calculate the phase envelope of a natural gas stream, and evaluate the curves of constant liquid fraction for L/F=0.01 and L/F=0.025.
PHASE EVALUATE STREAM=1, EVALUATE STREAM=1, LFRAC=0.01 EVALUATE STREAM=1, LFRAC=0.025

E16.4-2: Alternate Report of Phase EnvelopE For the same stream used in Example 125.1, calculate an alternative report containing 100 points on a 5 pressure unit increment. Use a starting point of 175 pressure units.
PHASE EVALUATE STREAM=1, DP=5.0, IPRESSURE=175, POINTS=100

Chapter 16.4

PHASE ENVELOPE 790

16.5 Hydrate Analysis

Keyword Summary Unit Identification (required)
HYDRATE UID=uid, {NAME=text}

Evaluation Conditions (required)

EVALUATE STREAM=sid, POINTS=30, {INHIBITOR(type)=wtpercent}, IPRESSURE(ATM)=0.1, MAXPRESSURE(ATM)=400.0 {DP(unit)=value, PESTIMATE=value} or ITEMP(unit)=value, {DT=value}, {MAXTEMP(unit)=value}, {TESTIMATE(unit)=value}

General Information
Hydrates are solid mixtures of water and other small molecules. Under certain process conditions, particularly in the gas processing industry, hydrate formation may clog lines and foul process equipment. The HYDRATE unit operation predicts the pressure and temperature regime in which the process is vulnerable to hydrate formation. Calculations performed assume the presence of free water for hydrates to form. Possible hydrate formers include C1 through iC4, CO2, H2S, N2, ethylene, propylene, Ar, Kr, Xe, cyclo-propane and sulfur hexafluoride. The effect of NaCl, methanol, EG, DEG and TEG hydrate inhibitors can also be studied.

Input Description Evaluation Conditions (required)

EVALUATE STREAM=sid, POINTS=30, {INHIBITOR(type)=wtpercent}, IPRESSURE(ATM)=0.1, MAXPRESSURE(ATM)=400.0 {DP(unit)=value, PESTIMATE=value} or ITEMP(unit)=value, {DT=value}, {MAXTEMP(unit)=value}, {TESTIMATE(unit)=value}

Chapter 16.5

HYDRATES 791

Each EVALUATE statement generates a single curve which defines the incipient formation of hydrates. STREAM This entry is required to specify a single stream label identifying the stream which is to be checked for hydrate formation. Specifies an inhibitor and the weight percent concentration (based on the aqueous phase) to be added for the calculation. Allowable types are: NACL or SALT METH or MEOH EG DEG TEG POINTS IPRESSURE Specifies the number of points in the table. The default and maximum value is 30. Lower allowed pressure limit for prediction of incipient hydrate formation. By default, this value is set at 0.1 ATM. Pressure increment for hydrate tables. Maximum pressure for hydrate predictions. By default, this value is set at 400 ATM. Estimate of incipient formation pressure at the lower temperature limit. Lower allowed temperature limit for incipient hydrate calculations. Temperature increment for hydrate tables. Maximum temperature for hydrate formation. Estimate of incipient formation temperature at the lower pressure limit.

INHIBITOR(type)

DP MAXPRESSURE PESTIMATE ITEMP DT MAXTEMP TESTIMATE

Chapter 16.5

HYDRATES 792

Example
E16.5-1: Use a single HYDRATE module to perform the following evaluations. Stream A1 contains 6% propane and 94% carbon dioxide at 50 psia and 50 F. Stream A2 contains 8% propane and 92% carbon dioxide at 50 psia and 50 F. For stream A1, evaluate the formation of hydrates in a regime with an initial pressure of 50 psia for a maximum of 20 points with a pressure step size of 5 psi. For stream A2, evaluate the formation of hydrates in a pressure range of 50 to 175 psia with pressure step size of 5 psi. Note that while water is not a specified component, hydrate calculations assume the presence of free water for hydrates to form.

TITLE PROJ=HYDRATE, PROB=TEST, USER=SIMSCI $ COMPONENT DATA LIBID 1,C3/2,CO2 $ THERMO DATA METHOD SYSTEM=PR $ STREAM DATA PROP STRM=A1,TEMP=50,PRESSURE=50,COMP=6.0/94.0 PROP STRM=A2,TEMP=50,PRESSURE=50,COMP=8.0/92.0 $ UNIT OPERATIONS DATA HYDR UID=H1 EVAL STRM=A1,IPRESSURE=50,DP=5,POINTS=20 EVAL STRM=A2,IPRESSURE=50,DP=5,MAXPRESSURE=175 $ END

{ } entries are optional values given are defaults

Chapter 16.5

( ) keyword qualifiers underlined keywords are default.

HYDRATES 793

This page is intentionally left blank.

Chapter 16.5

HYDRATES 794

16.6 Binary VLE/ LLE Data

Keyword Summary Unit Identification (required)
BVLE UID=uid, {NAME=text}

Evaluation Conditions (required)

EVALUATE COMP=i,j, PRESSURE(upres)=value or TEMP(utemp)=value, {TEST(utemp)=value, PEST(upres)=value}, {XVALUES=0.0,1.0, POINTS=21, DELX=value, DEW, PLOT=XY or GAMMA or KVALUE or ALL}

Thermodynamic Set Selection (optional)

METHODS SET=setid

General Information
The BVLE module is used to validate binary vapor-liquid or vapor-liquid-liquid equilibrium data for any given pair of components. This unit operation generates tables and plots of K-values and fugacity coefficients versus liquid and vapor composition at a specified temperature or pressure. A number of plot options are available. Any thermodynamic VLE or VLLE K-value method may be used to validate the VLE or VLLE data. For liquid activity thermodynamic methods, the K-values, liquid activity coefficient, vapor fugacity coefficient, vapor pressures, and Poynting correction are determined. For non-liquid activity methods such as the SRK cubic equation of state, K-values, and liquid and vapor fugacity coefficients are determined. The binary VLE/VLLE unit operation does not affect flowsheet convergence. It is always executed after the flowsheet has fully converged.

{ } entries are optional values given are defaults

Chapter 16.6

( ) keyword qualifiers underlined keywords are default.

BINARY VLE/LLE DATA 795

Input Description Unit Identification (required)

BVLE UID=uid, {NAME=text}

All the entries on the BVLE statement are general to all unit operations. Refer to Section 10.2, Unit Operation Input, for a description of their use.

Evaluation Conditions (required)

EVALUATE COMP=i,j, PRESSURE(unit)=value or TEMP(unit)=value, {TEST(unit)=value, PEST(unit)=value}, {XVALUES=0.0,1.0, POINTS=21, DELX=value, DEW, PLOT=XY or GAMMA or KVALUE or ALL}

Each EVALUATE statement defines a specific pair of components. At least one EVALUATE statement is required.
COMP

This entry gives the component pair to be evaluated. The more volatile component should be designated as component i. This is the pressure in input dimension units. This is the temperature in input dimensions units. This is the corresponding estimated temperature for the first bubble point calculation at the pressure given by the PRESSURE keyword. This is the estimated pressure for the calculation at the specified temperature given by the TEMP keyword. This keyword gives the starting and ending values for liquid/vapor mole fractions for component i. If only one value is given, it is assumed to be the starting value, with the number of points determined by the DELX and POINTS entries (see below). If two values are given, they are assumed to be the starting and terminal values. The default values are 0.0 and 1.0. If this keyword is specified, then the XVALUES entries are assumed to be vapor mole fractions. If this keyword is absent, then the XVALUES entries are assumed to be liquid mole fractions. This entry gives the number of mole fraction points to be calculated. The value may be any number greater than 2. The default value is 21.

PRESSURE TEMP TEST

PEST XVALUES

DEW

POINTS

Chapter 16.6

BINARY VLE/LLE DATA 796

DELX

This gives the fraction step between calculated points. DELX, POINTS and a starting XVALUE may be used to define the number of calculation points. This gives the plot options: XY plots vapor composition vs. liquid composition and temperature or pressure vs. liquid and vapor compositions, GAMMA plots the activity coefficients or liquid fugacity coefficients vs. liquid composition, KVALUE plots component K-values vs. liquid composition and component K-values vs. temperature or pressure, ALL plots all of the above.

PLOT

Thermodynamic Set Selection (optional)

METHOD SET=setid

When more than one thermodynamic method set appears in a problem, the METHODS statement may be used to chose the set applicable to this unit operation. Refer to Section 10.2, Unit Operation Input, for information on defining and selecting thermodynamic method sets for unit operations. Any thermodynamic VLE or VLLE K-value method is valid for the BVLE unit operation.

Examples
E16.6-1: BVLE Data Using Defaults

Using the SRK VLE thermodynamic method, validate binary VLE data for the component pair methane-ethane at 3 atmospheres. Use the default starting and terminal values of 0.0 and 1.0 for the liquid mole fractions, and the default number of calculation points of 21. Generate a plot of K-values vs. temperature.
TITLE PROJECT=MANUAL, PROBLEM=BVLE COMP DATA LIBID 1,METHANE/2,ETHANE THERMO DATA METHODS SYSTEM=SRK STREAM DATA PROP STRM=1, TEMP=50, PRESSURE=14.7, COMP=50/50

Chapter 16.6

BINARY VLE/LLE DATA 797

UNIT OPERATIONS BVLE UID=BVLE1 EVAL COMP=1,2,PRESSURE(ATM)=3,PLOT=KVALUE

E16.6-2: BVLE Data Using Multiple Thermodynamic Sets

Using the VLLE NRTL thermodynamic method and Peng-Robinson to calculate vapor fugacity, validate binary VLE data for component pairs watermethanol at 150 F, and acetone-methanol at 14.7 psia. Additionally, use the Rackett method to calculate the liquid molar volume (standard conditions are 1atm, 25C = 77F) and specify no Poynting correction. Also, validate binary VLE data for acetone-ethanol at 14.7 psia, methanol-ethanol at 100 F and methanol-water at 150 F using the Kabadi-Danner modification to the SRK equation of state. For the methanol-ethanol pair, validate the VLE data at vapor mole fractions of 0.0 and 1.0, while for the methanol-water pair, specify the liquid mole fraction evaluation points as 0.2, 0.4, 0.6, 0.7, 0.8 and 0.9.
TITLE PROJECT=MANUAL, PROBLEM=BVLE COMP DATA LIBID 1,WATER/2,METHANOL/3,ACETONE/4,ETHANOL THERMO DATA METHODS SETNO=1, SYSTEM(VLLE)=NRTL, PHI=PR KVALUE POYNT=NO, MOLVOL=RACKETT METHODS SETNO=2, SYSTEM=SRKKD STREAM DATA PROP STRM=1, TEMP=50, PRESSURE=14.7, & COMP=420/ 1010/290/440 UNIT OPERATIONS BVLE UID=BVLE1 EVAL COMP=2,1,TEMP=150,PLOT=KVALUE EVAL COMP=3,2,PRESSURE=14.7,PLOT=ALL METH SETNO=1 BVLE UID=BVL2 EVAL COMP=3,2,PRESSURE=14.7,PLOT=ALL EVAL COMP=2,4,TEMP=100,DEW,PLOT=GAMMA EVAL COMP=2,1,TEMP=150,XVAL=0.2,0.4,0.6,0.7,0.8,0.9, & PLOT=XY METH SETNO=2

Chapter 16.6

BINARY VLE/LLE DATA 798

16.7 HEXTRAN Property Data Generator

Keyword Summary Unit Identification (required)
HEXTABLES UID=uid, {NAME=text}

Evaluation Conditions (required)

GENERATE STREAM=sid, PRESSURE=p1,...p10, TEMP=t1,...t20, SETNO=hexno, ALL, {DT, DP, TPOINTS, PPOINTS, PXTRAPOLATE or TXTRAPOLATE, NOPRINT, THERMO=hexno, PETRO=hexno, DENSITY=hexno, TRANSPORT=hexno, LCON=hexno, LVIS=hexno, LCP=hexno, LDENS=hexno, VCON=hexno, VVIS=hexno, VCP=hexno, VDENS=hexno, LATENT=hexno, SURFACE=hexno, CFRAC=hexno, WFRAC=hexno, ENTHALPY=hexno, DUTY=hexno, LAPI=hexno, VAPI=hexno, LWATSONK=hexno, VWATSONK=hexno, LSPGR=hexno, VSPGR=hexno, BUBBLE=hexno, DEW=hexno, DEWWATER=hexno}

Dimensional Units (optional)

DIMENSION ENGLISH or METRIC or SI

File Identification (optional)

FILENAME fileid

Thermodynamic Set Selection (optional)

METHODS SET=setid

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 16.7

values given are defaults

HEXTRAN PROPERTY DATA GENERATOR 799

General Information
The HEXTABLES unit operation generates property data tables for use by the HEXTRAN program. Any number of GENERATE statements may appear in each HEXTABLES unit operation. Users of this utility should be familiar with the PROPERTY DATA category of input in the HEXTRAN Keyword Manual. The data table will be in the format described in the HEXTRAN Keyword Manual. The dimensions of the properties generated may be specified by use of a local DIMENSION statement. If this statement is omitted, the dimensions of the properties generated will correspond to those given on the global DIMENSION statement given in the General Data category of input. The HEXTRAN unit operation does not affect flowsheet convergence. It always executes after the flowsheet has fully converged.

Input Description Unit Identification (required)

HEXTABLES UID=uid, {NAME=text}

Evaluation Conditions (required)

GENERATE STREAM=sid, PRESSURE=p1,...p10, TEMP=t1,...t20, SETNO=hexno, ALL, {DT, DP, TPOINTS, PPOINTS, PXTRAPOLATE or TXTRAPOLATE, NOPRINT, THERMO=hexno, PETRO=hexno, DENSITY=hexno, TRANSPORT=hexno, LCON=hexno, LVIS=hexno, LCP=hexno, LDENS=hexno, VCON=hexno, VVIS=hexno, VCP=hexno, VDENS=hexno, LATENT=hexno, SURFACE=hexno, CFRAC=hexno, WFRAC=hexno, ENTHALPY=hexno, DUTY=hexno, LAPI=hexno, VAPI=hexno, LWATSONK=hexno, VWATSONK=hexno, LSPGR=hexno, VSPGR=hexno, BUBBLE=hexno, DEW=hexno, DEWWATER=hexno}

All entries on the HEXTABLES statement are general to all unit operations. Refer to Section 10.2, Unit Operation Input, for their usage description. Any number of GENERATE statements may appear in each HEXTABLES unit operation. hexno refers to the HEXTRAN set number (1-97).

STREAM

This entry identifies the stream for which property tables are to be generated.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 16.7

values given are defaults

HEXTRAN PROPERTY DATA GENERATOR 800

PRESSURE

This entry defines the pressure for the property table. Upto 10 values are allowed. If PRESSURE is not specified, then the current stream pressure will be used to generate properties. This entry defines the temperature for the property table. Upto 20 values are allowed. If no entries or one entry is supplied, then values for DT and TPOINTS are also required. If no TEMP entries are supplied, then the current stream temperature is assumed to be the first point. This entry gives the HEXTRAN set number (1-97) and applies globally to all requested properties. This keyword requests that all properties except DUTY, LSPGR, and VSPGR be calculated. This keyword is required if none of the properties are individually specified. This entry specifies the temperature increment when an entry is given for TPOINTS. The TPOINTS entry is required when this entry is given. This entry specifies the pressure increment when an entry is given for PPOINTS. The PPOINTS entry is required when this entry is given. This keyword specifies the number of temperature points. The maximum value allowed is 20. The DT entry is required if this entry is given. This keyword specifies the number of pressure points. The maximum value allowed is 10. The DP entry is required if this entry is given. This keyword selects the method for filling a grid of temperature and pressure points when a property disappears as the temperature increases or decreases, e.g., when liquid properties disappear as the dew point is reached. The default is PXTRAPOLATE, which fills up the missing grid points by copying the closest value at the same temperature. TXTRAPOLATE fills up the missing grid values by copying the closest temperature value at the same pressure. The presence of this keyword suppresses the printing of the tables in the PRO/II output. This keyword requests the calculation of the following properties; LCP, VCP, LATENT, ENTHALPY, CFRAC, and

TEMP

SETNO ALL

DT

DP

TPOINTS

PPOINTS

PXTRAPOLATE or TXTRAPOLATE

NOPRINT THERMO

Chapter 16.7

HEXTRAN PROPERTY DATA GENERATOR 801

WFRAC. If hexno is not given, the value given on the SETNO keyword is used instead.
PETRO

This keyword requests the calculation of the following properties; LAPI, VAPI, LWATSONK, and, VWATSONK. If hexno is not given, the value given on the SETNO keyword is used instead. This keyword requests the calculation of the following properties; LDENS and VDENS. If hexno is not given, the value given on the SETNO keyword is used instead. This keyword requests the calculation of the following properties; LCON, VCON, LVIS, VVIS, and SURFACE. If hexno is not given, the value given on the SETNO keyword is used instead.

DENSITY

TRANSPORT

The following keywords may be used to specify individual properties. For all cases, if hexno is not given, the value specified on the SETNO keyword is used as the default. The keyword DUTY is not allowed with THERMO or ALL or ENTHALPY.

LCON LVIS LCP LDENS VCON VVIS VCP VDENS LATENT SURFACE CFRAC WFRAC ENTHALPY DUTY LAPI VAPI

Liquid thermal conductivity. Liquid viscosity. Liquid specific heat. Liquid density. Vapor thermal conductivity. Vapor viscosity. Vapor specific heat. Vapor density. Stream latent heat. Surface tension. Condensate weight faction. Water weight faction condensate data. Total stream enthalpy. Total stream duty. Liquid API gravity. Vapor API gravity.

Chapter 16.7

HEXTRAN PROPERTY DATA GENERATOR 802

LWATSONK VWATSONK LSPGR VSPGR BUBBLE DEW DEWWATER

Liquid Watson (UOP) characterization factor. Vapor Watson (UOP) characterization factor. Liquid specific gravity. Vapor specific gravity. The stream bubble point and the corresponding enthalpy value. The stream dew point and the corresponding enthalpy value. The stream aqueous dew point and the corresponding enthalpy.

Dimensional Units (optional)

DIMENSION ENGLISH or METRIC or SI

The DIMENSION statement is used to specify the dimensions of the properties generated. The use of this statement overrides the global DIMENSION statement specified in the General Data category of input.

File Identification (optional)

FILENAME fileid

The FILENAME statement is used to specify the HEXTRAN output filename. The statement is optional if only one HEXTABLES unit operation is present. When multiple HEXTABLES unit operations are present, each must contain a unique file name. If fileidis not given, the input filename is the default for most platforms. However, on IBM VM computers, the input filename will not be used by default. On IBM computers, the fileid must be supplied. On computers that support file extensions (PC, VAX, UNIX), the filename will have an .EXT extension. If an extension other than .EXT is requested, PRO/II software will terminate with an input error. If the .EXT extension is not provided, it will be supplied automatically.

Thermodynamic Set Selection (optional)

METHOD SET=setid

When two or more thermodynamic method sets appear in the problem, the METHODS statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2, Unit Operation Input, for information on defining and selecting thermodynamic sets for unit operations.

Chapter 16.7

HEXTRAN PROPERTY DATA GENERATOR 803

Example
E16.7-1: Generate HEXTABLES Using Multiple Thermodynamic Methods
TITLE PROJECT=MANUAL, PROB=HEXTAB COMP LIBID 1, METHANOL/2,WATER/3,BENZENE/4,TOLUENE/5,PHENOL THERMO METHODS SETNO=1, SYSTEM=SRKKD, TRANSPORT=LIBRARY METHODS SETNO=2, SYSTEM=BK10, TRANSPORT=LIBRARY STREAM PROP STREAM=STR1, TEMP=160, PRESSURE=14, & COMP=1, 420/2, 1010 PROP STREAM=STR2, TEMP=50, PRESSURE=14.7, COMP=1, 0.0/2, & 720/3, 0.0/4, 1010 UNITS HEXTABLES UID=HEX1 GENERATE STREAM=STR1, DT=10, TPOINTS=5, DP=2, & PPOINTS=2, TXTRAPOLATE, PETRO=2, SETNO=11, & LSPGR, VSPGR, BUBBLE=3, DEWWATER=4 FILENAME CALC2 METHOD SETNO=1 DIMENSION SI HEXTABLES UID=HEX2 GENERATE STREAM=STR2, TEMP=160, DT=10, TPOINTS=7, & PRESSURE=14, DP=1, PPOINTS=3, SETNO=1, CFRA, WFRA, DEW, & DUTY, LWAT, VAPI METHOD SETNO=2 DIMENSION METRIC

Chapter 16.7

HEXTRAN PROPERTY DATA GENERATOR 804

16.8 Component Lumping Unit

Keyword Summary Unit Identification (required)
LUMP UID=uid, {NAME=text}

Feed Streams (required)

FEED sid1

Lumping Conditions (required)

CLUSTER NPS=i, ISTART=1, INDEX=i1, i2, ...

Thermodynamic Set Selection (optional)

METHODS SET=setid

General Information
The Component Lumping unit allows you to reduce your flowsheet component slate by clustering groups of library or assay components into lumped components. The unit algorithm will determine the best lumped component and thermodynamic property data for your selected component slate. The Component Lumping unit generates a partial keyword input file that contains the calculated properties for these lumped components (in the Component Data category of input), along with the General, Thermodynamic, and Stream Data categories of input. Other data categories (e.g., the Unit Operations data category) are not generated by running the Component Lumping unit. You must edit the file created by the Component Lumping unit to add your unit operation and miscellaneous flowsheet data. The Component Lumping unit operation does not affect flowsheet convergence. It always executes after the flowsheet has fully converged.

{ } entries are optional values given are defaults

Chapter 16.8

( ) keyword qualifiers underlined keywords are default.

COMPONENT LUMPING 805

Input Description Unit Identification (required)

LUMP UID=uid, {NAME=text}

All entries on the LUMP statement are general to all unit operations. Refer to Section 10.2, Unit Operation Input, for their usage description.

Lumping Conditions (required)

CLUSTER NPS=i, ISTART=1, INDEX=i1, i2, ...

The CLUSTER statement defines a single slate of components. Only one CLUSTER statement is permitted in one LUMPING module. NPS and ISTART are used for dynamic clustering; INDEX is used for manual clustering. NPS ISTART This keyword specifies the number of clusters (pseudocomponents) to generate. This keyword specifies the component that starts the lumping procedure. The default is 1. For example, if BUTANE is component number 5 on the LIBID statement in the Component Data category of input, ISTART=5 means that component lumping will be performed for BUTANE and all subsequent components in the component list. The NPS keyword is required. This keyword specifies which cluster individual components will be assigned to. The NPS and ISTART keywords are not used. For example: INDEX=1,1, 2,2,2, 3,3,3 assigns that the first two components to cluster 1, the next three components to cluster 2, and the subsequent three components to cluster 3.

INDEX

Thermodynamic Set Selection (optional)

METHOD SET=setid

When more than one thermodynamic method set appears in the problem, the METHODS statement may be used to choose the set applicable to this unit operation. Refer to Section 10.2 for information on defining and selecting thermodynamic sets for unit operations. The Component Lumping unit operation

Chapter 16.8

COMPONENT LUMPING 806

requires the thermodynamic method assigned to it to be either SRK or PR with the standard (default) mixing rules.

Examples

E16.8-1: For a crude feed with 7 lightend components (C2 through C5 and H2O), use the lumping unit to request 10 clusters (10 pseudocomponents) starting with component 8 (i.e., only cluster the assay components).
TITLE PRINT STREAM=NONE, INPUT=NONE DIMEN PRESSURE=PSIG, LIQV=BBL COMPONENT DATA LIBID 1,H2O/2,C2/3,C3/4,IC4/5,NC4/6,IC5/7,NC5 CUTPOINT CUTSET=SIMSCI THERMODYNAMIC DATA METHODS SYSTEM=PR,COND=PETR,VISC(V)=PETR,VISC(L)=API STREAM DATA PROP STREAM=1,TEMP=450,PRESSURE=14,PHASE=L,RATE(V)=5000, & ASSAY=LV TBP STREAM=1,PRESSURE(MMHG)=760, & DATA=3,97/5,149/10,208/20,330/30,459/40,590/ & 50,690/60,770/70,865/80,980/100,1600 API STREAM=1,AVG=29.2 LIGHT STREAM=1,PERCENT(V)=3, & COMP(V)=2,0.1/3,0.2/4,0.3/5,0.7/6,0.5/7,1.2, & NORMALIZE NAME 1,CRUDE FEED UNIT OPERATIONS LUMP UID=LM FEED 1 CLUSTER NPS=10, ISTART=8 END

Chapter 16.8

COMPONENT LUMPING 807

E16.8-12: Use the lumping unit to lump 10 hydrocarbon components into 4 clusters (4 pseodocomponents), assigning C1, C2, and C3 to cluster 1, IC4 and NC4 to cluster 2, IC5 and NC5 to cluster 3, and NC6, NC7, and NC8 to cluster 4.
TITLE PRINT STREAM=NONE, INPUT=NONE DIMEN PRESSURE=PSIG,LIQV=BBL COMPONENT DATA LIBID 1,C1/2,C2/3,C3/4,IC4/5,NC4/ & 6,IC5/7,NC5/8,NC6/9,NC7/10,NC8 THERMODYNAMIC DATA METHODS SYSTEM=PR,COND=PETR,VISC(V)=PETR,VISC(L)=API STREAM DATA PROP STREAM=1,TEMP=450,PRESSURE=14, RATE(V)=5000, & COMP=1/2/3/4/5/5/4/3/2/1, NORMALIZE UNIT OPERATIONS LUMP UID=LM FEED 1 CLUSTER INDEX= 1,1,1, 2,2, 3,3, 4,4,4 END

Chapter 16.8

COMPONENT LUMPING 808

16.9 CHECK SOLIDS

Keyword Summary Unit Identification (required)
SOLCHK UID=uid, { NAME = text40 }

Feeds (required, no products allowed)

FEED T040, T041, T042, T043, T044

General Information
The Check Solids unit operation tests specified streams for the formation of a solid phase for a limited list of components: CO2, H2S, and benzene. The unit checks for conditions under which these components freeze and form solids. No solids form when the stream temperature is above the melting point of the potential solids former.

Input Considerations
Feeds
Each feed stream must have a positive flow rate with 2 or more components having positive (non-zero) compositions. Pure (single) component streams are bypassed, and the unit issues an error. The unit requires one feed stream and allows up to 10. Because the PROVISION Graphical User Interface does not allow a single stream to feed more than one unit operation, a typical strategy is to lay down additional streams to feed the Check solids unit. These streams should reference other process streams in the flowsheet that are candidates for solids formation. Refer to section 9.3, Reference Streams.

Products
There are no product streams from this unit operation. Since the unit operation does not affect the thermodynamic state of the feed streams, it does not participate in the material balance of the flowsheet simulation in which it is embedded.

{ } entries are optional values given are defaults

Chapter 16.9

( ) keyword qualifiers underlined keywords are default.

CHECK SOLIDS 809

Solids-Forming Components
The three components tested for formation of a solid phase are: Table 16.9-1: Supported Solid-forming Components Component carbon dioxide hydrogen sulfide benzene Formula CO2 H2S C6H6 Library ID Number 16020040 16020140 12010010

At least one of these components must be present in a feed stream for this unit to detect the formation of solids. Currently, no more than 50 components are supported.

Calculation Considerations
The presence of certain other specific components (that may interact with the solid-forming components) cause adjustments to the data and coefficients of the Peng-Robinson equation of state, as listed in Table 16.9-2. Table 16.9-2: Components That Affect Solids Formation Presence of hydrogen Helium methanol bitumenCO2 binary Causes adjustment of these data Tc, Pc, Kijs, and terms a and b of the Peng-Robinson equation of state. Tc, Pc, and terms a and b of the PengRobinson equation of state. (acentric factor) Kijs

See the topic Check Solids in Chapter 10, volume 2, of the PRO/II Reference Manual for further discussion of the algorithm.

Chapter 16.9

CHECK SOLIDS 810

Examples
Example E16.9-1 Test stream T60 for solids formation at one degree temperature increments between 40 K and 44 K.
TITLE PROJECT=CHKSOLID, PROBLEM=ST2 DESC CHECK SOLID FORMATION (AT 27.2 ATM) PRINT INPUT=NONE, STREAM=NONE DIMENSION ENGLISH, TEMP=K, PRESSURE=ATM, LIQVOL=CUFT, & VAPVOL=CUFT, XDENSITY=SPGR, CONDUCT=BTUH, & SURFACE=DYNE SEQUENCE ASENTERED COMPONENT DATA LIBID 1, C1/ 2, C2/ 3, C3/ 4, CO2/ 5, H2S, & BANK=SIMSCI, PROCESS ASSAY CONVERSION=API94, CURVEFIT=CURRENT, & KVRECONCILE=TAILS THERMODYNAMIC DATA METHOD SYSTEM=SRK, SET=SRK01 STREAM DATA PROPERTY STREAM=T060, TEMPERATURE=60, PRESSURE=27.2, & PHASE=M, COMPOSITION(M,LBM/H)=1, 66 / 2, 3 / 3, 1 / 4, 8 / 5, 22 PROPERTY STREAM=T040, TEMPERATURE=40, REFSTREAM=T060 PROPERTY STREAM=T041, TEMPERATURE=41, REFSTREAM=T060 PROPERTY STREAM=T042, TEMPERATURE=42, REFSTREAM=T060 PROPERTY STREAM=T043, TEMPERATURE=43, REFSTREAM=T060 PROPERTY STREAM=T044, TEMPERATURE=44, REFSTREAM=T060 UNIT OPERATIONS SOLCHK UID=UT04X, Name = Solids-Check Sample FEED T040, T041, T042, T043, T044 END

Note :The SOLCHK unit runs only against streams referenced to stream TO60 to investigate solids formation at 5 temperature points. There are no product streams. The output report consists of a single table that includes one line of information for each feed stream. Reported data include the stream temperature and pressure and the results for each of the three possible solids-forming components. See the topic Check Solids in Chapter 10, volume 2, of the PRO/II Reference Manual for a listing of the output generated by this example.

Chapter 16.9

CHECK SOLIDS 811

This page intentionally is left blank.

Chapter 16.9

CHECK SOLIDS 812

16.10 Upstream Unit Operation

Keyword Summary Unit Identification (required)
UPSTREAM UID=uid, {NAME=text}

Feeds (required)
FEED sid, {sid, . . .}

Product (required)
The PRODUCT statement is required for the SELECTOR option, optional for the GOR option, and not used for the DROPOUT, RELVOLUME, or CVD options.
PRODUCT V=sid, or L=sid, or W=sid, or M=sid

Calculation Options (required) The OPERATION statement is required. The GOR statement is required if this operation is selected. The DROPOUT and RELVOLUME statements are optional. Operation statements follow for each of the UPSTREAM operation options:
Stream Selector
OPERATION SELECTOR, STREAM=sid

Gas Oil Ratio

OPERATION GOR, {RFPL(upres)=value}, {RFTL(utemp)=value}, & {RFPV(upres)=value}, {RFTV(utemp)=value} and GOR(utemp, upres) temperature, pressure / temperature, pressure/ ...

Liquid Dropout
OPERATION DROPOUT, {REFPRESSURE(upres)=value}, {REFTEMPERATURE(utemp)=value}, PEND(unit)=value, & {POINTS=value or DP(upres)=value} and DROPOUT(upres) pressure, dropout, {weighting factor} / & pressure, dropout, {weighting factor} / ...

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 16.10

values given are defaults

UPSTREAM UNIT OPERATION 813

Relative Volume
OPERATION RELVOLUME, {REFPRESSURE(upres)=value}, {REFTEMPERATURE(utemp)=value}, PSTART(upres)=value, PEND(upres)=value, [POINTS=value or DP(upres)=value] and RELVOLUME(upres) pressure, relative volume, {weighting factor} / & pressure, relative volume, {weighting factor} / ...

Constant Volume Depletion

OPERATION CVD, {REFPRESSURE(unit)=value}, {REFTEMPERATURE(unit)=value}, PEND(unit)=value, {POINTS=value or DP(unit)=value}

Saturation Pressure
OPER SATP, TSPEC=value

Thermodynamic Set Selection (optional)

METHODS SET=setid

General Information
The UPSTREAM unit operation provides several different calculation modes, each of which performs calculations typical in oil and gas exploration and production activities. Some of the operation modes, such as the Stream Selector, are useful in other types of flow sheets. Each Upstream instance in the simulation flowsheet declares exactly one of these calculation options. Laying down an Upstream icon from the PDF palette in the PROVISION Graphical User Interface, requires the user to specify one mode of operation. The lay-down action will not complete until the operation mode is specified. This provides PRO/II software enough information to properly configure the Data Entry Windows. It also enables PRO/II software to perform appropriate crosschecks that ensure input and configuration data sufficiency. Once the operation mode is set, it cannot be changed in the GUI. Instead, another Upstream unit must be laid down to declare a different operation mode. The operation modes offered by the UPSTREAM unit are: Stream Selector (SELECTOR): Allows the user to run the same flowsheet repeatedly with changing inlet stream characteristics (temperature, flow rate, and composition). The user declares all the possible feed streams and selects one to feed the UPSTREAM unit. Combining this unit with the CASESTUDY option facilitates the comparison of flowsheet feed stocks. Gas Oil Ratio (GOR): Allows the user to calculate the Gas Oil Ratio on the basis of a series of isothermal flashes.

Chapter 16.10

UPSTREAM UNIT OPERATION 814

Liquid Dropout (DROPOUT): Allows the user to calculate the liquid dropout curve for a gas condensate reservoir fluid as a function of pressure at constant temperature. Relative Volume (RELVOL): Allows the user to calculate the volume as a function of pressure at constant temperature. Constant Volume Depletion (CVD): Allows the user to simulate the emptying of a vessel at constant temperature and constant volume. Saturation Pressure: Allows the user to calculate the saturation pressure for the given temperature. Sensitivity: Study temperature and pressure effects.

Input Description Unit Identification (required)

UPSTREAM UID=uid, {NAME=text}

This must be the first statement of each UPSTREAM unit.

Feeds (required)
FEED sid, {sid, . . .}

Stream Selector Feeds: FEED A list of all possible streams which are allowed feed streams to the UPSTREAM unit when the Stream Selector operation is used. Recycle streams are not permitted as feed streams. The stream selector requires at least two feeds to be meaningful.

Feeds for all other operational options: FEED The combined feed streams define the initial composition fed to the unit. At least one feed is required, Unit operations having no feeds are omitted from flowsheet convergence calculations.

Products (conditional, based upon calculation mode)

The PRODUCT statement is required for the STREAM SELECTOR, optional for the GOR option, and not used for the DROPOUT, RELVOLUME, or CVD options.
PRODUCT V=sid, or L=sid, or W=sid, or M=sid

Stream Selector Products: PRODUCT The required product statement identifies the stream which has been selected by the unit. Only one product stream may be identified.

Chapter 16.10

UPSTREAM UNIT OPERATION 815

Gas-Oil Ratio Products: PRODUCT The optional product statement identifies the streams produced by the GOR calculations. Up to three streams may be identified as described below.

The product stream identified by V=sid corresponds to the sum of all vapors produced at the different stages of the GOR process. It is set at the thermal condition that corresponds to the liquid reference conditions RFTL and RFPL (see GOR OPERATION statement below). Because it comes from a mixture of vapor phases at different temperatures and pressures, this stream is not necessarily a vapor and could contain water. The product stream identified by L=sid corresponds to the last liquid produced at the last stage of the GOR process. It is set at the thermal condition that corresponds to the liquid reference conditions RFTL and RFPL (see GOR OPERATION statement below). It is supposed to be a saturated liquid phase and could contain water.
The product stream identified by W=sid corresponds to the sum of all

water phases decanted at each stage of the GOR process. It is set at the thermal condition that corresponds to the liquid reference conditions RFTL and RFPL (see GOR OPERATION statement below).

Calculation Option (required)

OPERATION or OPERATION SELECTOR, STREAM=sid GOR, {RFPL(upres)=value}, {RFTL(utemp)=value}, {RFPV(upres)=value}, {RFTV(utemp)=value}

GOR(utemp, upres) temperature, pressure / temperature, pressure/ ... or OPERATION DROPOUT, {REFPRESSURE(upres)=value}, {REFTEMPERATURE(utemp)=value}, PEND(upres)=value, {POINTS=value or DP(upres)=value} DROPOUT(upres) pressure, dropout, {weighting factor} / & pressure, dropout, {weighting factor} / ... or OPERATION RELVOLUME, {REFPRESSURE(upres)=value}, {REFTEMPERATURE(utemp)=value}, PSTART(upres)=value, PEND(upres)=value, {POINTS=value or DP(upres)=value} RELVOL(upres) pressure, relative volume, {weighting factor} / & pressure, relative volume, {weighting factor} / ... or

Chapter 16.10

UPSTREAM UNIT OPERATION 816

OPERATION

CVD, {REFPRESSURE(unit)=value}, {REFTEMPERATURE(unit)=value}, PEND(unit)=value, {POINTS=value or DP(unit)=value}

The OPERATION statement specifies the desired calculation option for the UPSTREAM unit. Only one operational specification is allowed in each UPSTREAM module.
SELECTOR

The Stream Selector mode uses one feed stream from among all the feeds configured for the unit. All other feeds are ignored. All feed to the unit is taken only from the selected stream, and is passed through the unit to the single declared product. The product typically feeds another unit operation. In repeated executions of the flowsheet, this parametrically changes the feed to the unit fed by the product of the stream selector.

GOR

This calculation mode allows the user to compute the Gas Oil Ratio (GOR) as defined through a process of user-defined flashes specified on the GOR statement. The GOR is computed by collecting all the gas from the flash points and calculating the vapor volume rate using the stream thermo at reference conditions, as if it were all vapor and dividing that by the liquid volume flow of the last flash calculated at reference conditions. The GOR value and the declared products of the UPSTREAM unit are accessible to the CALCULATOR, CONTROLLER, MVC, and OPTIMIZER, allowing the user to perform other calculations with these results.

DROPOUT

This calculation mode allows the user to compute the liquid dropout curve for a gas condensate reservoir fluid at a specified temperature. PRO/II software produces tabular results and a printer plot of pressure versus the percentage of liquid volume produced by the flash with respect to the volume occupied by the vapor at its upper dew point saturation pressure or at any higher pressure (e.g., reservoir pressure). If the user provides experimental values, they will appear in the table and plot, and the PRO/II software will calculate the weighted sum of squares of the absolute errors (AERR) and the weighted sum of squares of the relative errors (RERR). These errors as well as the dew point pressure (PDEW) are accessible to the CALCULATOR, CONTROLLER, MVC, and OPTIMIZER, allowing the user to tune thermodynamic parameters to match the experimental data.

RELVOLUME

This calculation mode allows the user to compute the relative

Chapter 16.10

UPSTREAM UNIT OPERATION 817

volume of a fluid over a specified pressure range at a specified temperature. PRO/II software produces tabular results and a printer plot of pressure versus the relative volume of the fluid with respect to a reference pressure. If the user provides experimental values, they will appear in the table and plot, and PRO/II software will calculate the weighted sum of squares of the absolute errors (AERR) and the weighted sum of squares of the relative errors (RERR). These errors are accessible to the MVC, OPTIMIZER, CALCULATOR, and CONTROLLER, allowing users to tune thermodynamic parameters to match experimental data. If water is present in the system, PRO/II software decants the free-water during each flash calculation. However, dissolved water still saturates the vapor and liquid phases, and this affects the value of the computed relative volumes.
CVD

This calculation mode allows the user to simulate, at a specified temperature, a vessel that releases gas while maintaining the initial volume over a desired pressure range. This feature is typically used for oil and gas systems. The system must contain some vapor at its initial conditions (T=REFT, P=REFP) or PRO/II software will not execute the calculations. PRO/II software ends the CVD calculations when the lowest pressure (PEND) has been reached. However, if the system cannot produce any more vapor by depletion at a given pressure within the specified range, PRO/II software will terminate its calculations. Select your reference and end conditions carefully to avoid these situations. PRO/II software produces tabular results and plots giving pressure versus the standard volume of released gas, the cumulative standard volume of released gas, the MW of the released gas, and the actual volume of the liquid left in the vessel.

STREAM

This is the position number of the stream on the FEED statement that PRO/II software will copy to the PRODUCT stream of the UPSTREAM unit when the SELECTOR mode is chosen. The number assigned to STREAM must be an integer value, greater or equal to one. For example, STREAM=3 requires PRO/II software to copy the third stream appearing on the FEED statement into the UPSTREAM product stream.

The CASESTUDY Unit can change the STREAM number in order to review all or part of the streams on the FEED statement.
RFPV. RFTV

Specifies the reference conditions (pressure and temperature)

Chapter 16.10

UPSTREAM UNIT OPERATION 818

for the computation of the ideal vapor volume in GOR mode. Defaults to STDPRESSURE and STDTEMP parameter values given in the General Data Section of input.
RFPL, RFTL

Specifies the reference conditions (pressure and temperature) for the computation of the volume of the last liquid in GOR mode. Defaults to STDPRESSURE and STDTEMP parameter values given in the General Data Section of input.

REFPRESSURE Specifies the reference conditions (pressure and temperature) REFTEMP for the RELVOL, CVD, and DROPOUT modes.

REFTEMP defaults to the merged feed stream temperature. For the RELVOL and CVD modes, REFPRESSURE defaults to the merged feed stream pressure. In the RELVOL mode, REFPRESSURE typically corresponds to a saturation point (the bubble point in most cases). In DROPOUT mode, REFPRESSURE defaults to the dew point pressure. In this mode, users often specify REFPRESSURE as the reservoir pressure. During calculations, if the specified value is lower than the dew point pressure, PRO/II software uses the dew point pressure instead of the supplied value. The user-specified value of REFPRESSURE is not changed internally, but a warning message is issued to alert the user.
PEND(upres)

Specifies the lowest pressure for the DROPOUT, RELVOL, and CVD calculations. Typically, PSTART > REFPRESSURE > PEND in order to compute both sides of the curve.

PSTART(upres) Specifies the highest pressure for the RELVOL calculation.

POINTS or DP(upres)

Specifies which pressure values PRO/II software will use for the computation. The user may define either the number of POINTS=N (where N <100) or a specific step size between consecutive pressure values (DP(unit)=value). In the DROPOUT and CVD modes, PRO/II software determines the pressure values between REFPRESSURE (or perhaps the dew point pressure in DROPOUT) and PEND. In the RELVOL mode, PRO/II software determines the pressure values between PSTART and PEND.

Mode-Specific Input
GOR(utemp, upres) temperature, pressure / temperature, pressure/ ...

Chapter 16.10

UPSTREAM UNIT OPERATION 819

This statement is required for the GOR calculation. It specifies the temperature and pressure conditions for each of the flashes (excluding reference states). A maximum of 100 Temperature/Pressure points can be entered. The feed streams to the unit are combined and flashed at the first set of thermal conditions. The resulting liquid stream is flashed at the second set of thermal conditions, and the process repeats until all thermal conditions have been processed at which point the GOR value is calculated at the specified reference thermal conditions. The GOR computation uses the liquid volume (at T=RFTL, P=RFPL) using the composition of the liquid produced by the last flash. For this volume calculation, the fluid should be totally liquid. If however the fluid vaporizes at the reference conditions, a warning message is issued. If water is present in the system, it will be decanted during each flash calculation; however, the vapors and the last liquid will be saturated with water and this will affect the value of the computed GOR. If the liquid phase disappears at any set of conditions, a zero GOR value is produced and a warning message is given. None of the declared Product streams will be calculated in this event. If the thermal conditions listed on the GOR statement are in units of measure other than the default UOM, they are changed in the GOR statement [e.g., GOR(F, psia)]. DROPOUT(unit) pressure, dropout, {weighting factor}/ ... This statement is optional for the DROPOUT calculation. It allows the user to provide available experimental data for comparison. A maximum of 100 experimental points can be entered. The user may provide the experimental pressure, the corresponding percentage of liquid volume with respect to the volume of the gas at reference conditions, and the weight assigned to each experimental data point (this value is optional and defaults to 1.0). Based on these experimental data points, PRO/II software computes the absolute and relative differences between the experimental and calculated value for each data point and reports the weighted sums of the squared absolute and relative errors as AERR and RERR, respectively. The user can specify the pressure unit of measure if different than its default unit. RELVOLUME(unit) pressure, relative volume, {weighting factor}/ ... This statement is optional for the RELVOLUME calculation. It allows the user to provide available experimental data for comparison. A maximum of 100 experimental points can be entered. The user may provide the experimental pressure, the corresponding relative volume with respect to the reference volume at reference conditions, and the weight assigned to each experimental data point (this value is optional and defaults to 1.0). Based on these experimental data points, PRO/II software computes the absolute and relative

Chapter 16.10

UPSTREAM UNIT OPERATION 820

differences between the experimental and calculated value for each data point and reports the weighted sums of the squared absolute and relative errors as AERR and RERR, respectively. The user can specify the pressure unit of measure if different than its default unit.

Thermodynamic Set Selection (optional)

METHODS SET=setid

Examples
E19.2-1. STREAM SELECTOR. Use one input file to run five different feed stocks through a propane/propylene splitter (see Application Brief P1 for column details). The STREAM SELECTOR operation can be used with CASE STUDY, to vary feed streams while limiting the simulation to one input file.
TITLE CASE=CASE1, PROBLEM=P1MOD COMPONENT DATA LIBID 1, C2 / 2, PROPENE / 3, C3 / 4, NC4 THERMODYNAMIC METHOD SYSTEM=PR, DENSITY(L)=LK KVALUE KIJ 2,3,0.00663 STREAM DATA PROP STREAM=A1, PHASE=L, PRESSURE=240, COMP=0.3/550/200/5 PROP STREAM=A2, PHASE=L, PRESSURE=240, COMP=1.0/540/210/7 PROP STREAM=A3, PHASE=L, PRESSURE=240, COMP=0.8/555/192/6 PROP STREAM=A4, PHASE=L, PRESSURE=240, COMP=2.3/545/206/9 PROP STREAM=A5, PHASE=L, PRESSURE=240, COMP=1.8/560/213/8 UNIT OPERATION DATA UPSTREAM UID=UP1, FEED=A1, A2, A3, A4, A5 PRODUCT M=FD OPERATION SELECTOR, STREAM=1 COLUMN UID=C3SP PARA TRAY=149, IO=40 FEED FD, 110 PROD OVHD=TOPS, 542, BTMS=BOTS COND TYPE=BUBB PRESSURE 1,220/2,225/149,250 HEAT 1,1/2,149 ESTI MODEL=CONV, RRATIO=15

Chapter 16.10

UPSTREAM UNIT OPERATION 821

SPEC STRM=BOTS, COMP=2, FRAC(V), VALUE=0.04 SPEC STRM=TOPS, COMP=3, FRAC(W), VALUE=0.004 VARY HEAT=1,2 CASESTUDY OLDCASE=CASE1, NEWCASE=CASE2 CHANGE UPSTREAM=UP1, PRODUCT, VALUE=2 CASESTUDY OLDCASE =CASE2, NEWCASE =CASE3 CHANGE UPSTREAM =UP1, PRODUCT, VALUE=3 CASESTUDY OLDCASE =CASE3, NEWCASE =CASE4 CHANGE UPSTREAM =UP1, PRODUCT, VALUE=4 CASESTUDY OLDCASE =CASE4, NEWCASE =CASE5 CHANGE UPSTREAM =UP1, PRODUCT, VALUE=5 END

E19.2-2. GOR OPERATION. Simulate the following four stage process: 1. The reservoir fluid S0 is flashed at 100 C and 106 bars, producing vapor V1, liquid L1, and water W1. 2. Liquid L1 is subsequently flashed at 60 C and 30 bars, producing vapor V2, liquid L2, and water W2. 3. Liquid L2 is subsequently flashed at 30 C and 10 bars, producing vapor V3, liquid L3, and water W3. 4. Liquid L3 is subsequently flashed at 30 C and 1 bar, producing vapor V4, liquid L4, and water W4. Next, all vapor streams produced (V1, V2, V3, and V4) are added together and the corresponding ideal vapor volume is computed at vapor reference conditions of 15 C and 1 atm. The flowing volume of the last liquid L4 is computed at liquid reference conditions of 15 C and 1 atm. The ratio of these two numbers provides the gas oil ratio.
TITLE DIMENSION METRIC, PRESSURE =BAR COMPONENT DATA LIBID 1,C1/2,C2/3,C3/4,NC4/5,NC5/6,NC6/7,NC7/8,NC8/9,NC10/10,NC14 THERMODYNAMIC DATA METHOD SYSTEM=PR, DENSITY(L)=LK KVALUE FILL=CPHC STREAM DATA PROP STREAM=S0, TEMP=125, PRESSURE=159, & COMP=35 /3 /4 /6 /4 /3 /5 /5 /30 /5 UNIT OPERATION DATA UPSTREAM UID=UP1 FEED=S0

Chapter 16.10

UPSTREAM UNIT OPERATION 822

PROD V=VGOR, L=LGOR OPERATION GOR, RFTV=15, RFPV(ATM)=1, RFTL=15, RFPL(ATM)=1 GOR 100, 106/60,30/30,10/30,1 CALCULATOR UID=CAL1 RESULT 1, GOR/ 2, WOBBE/ 3, GHV/ 4, LHV/ 5, ACT_DENSITY DEFINE P(1) AS UPSTREAM=UP1 GOR DEFINE P(2) AS STREAM=VGOR WOBBE DEFINE P(3) AS STREAM =VGOR GHV DEFINE P(4) AS STREAM =VGOR LHV DEFINE P(5) AS STREAM =LGOR ADEN PROCEDURE R(1) = P(1) R(2) = P(2) R(3) = P(3) R(4) = P(4) R(5) = P(5) RETURN END

In this example, the CALCULATOR is used to retrieve and report several important physical properties for oil and gas activities, including the GOR. Also note that the CPHC Kvalue Fill Option has been used with the PR thermodynamic system to estimate any missing hydrocarbon/hydrocarbon binary interaction parameters. E19.2-3. DROPOUT OPERATION. Compute the Liquid Dropout Curve starting from the reference pressure of 400 bars down to 50 bars, using 50 points. Additionally, you are supplied with five experimental data points from a PVT report: (Pressure, Dropout) = 234, 3.5/ 202, 6.4/ 195, 9.3/ 160, 6.8/ 134, 4.7
TITLE ... UNIT OPERATION DATA UPSTREAM UID=UP1 FEED S0 OPERATION DROPOUT, REFTEMP=120, REFPRESSURE=400, & PEND=50, POINTS=50 DROPOUT 234, 3.5, 1.0/ 202, 6.4, 1.0/ 195, 9.3, 5.0/ 160, & 6.8, 1.0/ 134, 4.7, 1.0 END

For each of the data points, a weighting factor of 1.0 is used except for the third data set for which the weighting factor is specified as 5.0.

Chapter 16.10

UPSTREAM UNIT OPERATION 823

E19.2-4. RELATIVE VOLUME OPERATION. Compute a relative volume curve with 51 points between 50 and 250 bars for a known stream at its bubble point at 120 C. Compare the predicted results with some experimental data.
TITLE DIME METRIC, PRESSURE=BAR COMPONENT DATA LIBID 1,C1/2,C2/3,C3/4,NC4/5,NC5/6,NC6/7,NC7/8,NC8/9,NC10/10,NC14 THERMO DATA METHOD SYSTEM=PR, DENS(L)=LK STREAM DATA PROP STREAM=1, TEMP=400, PRESSURE=300, & COMP=35 /3 /4 /6 /4 /3 /5 /5 /30 /5 UNIT OPERATION DATA FLASH UID=F1 FEED 1 PROD L=2 BUBB TEMP=120 UPSTREAM UID=UP1 FEED 2 OPERATION RELVOL, PSTART=250, PEND=50, POINTS=51 RELVOL 201, 0.96/ 149, 0.983/ 132, 0.994/ 109, 1.066/ 101, 1.151 END

E19.2-5. CONSTANT VOLUME DEPLETION. Compute a constant volume depletion curve with an ending pressure of 10 bars and a DP of 0.1 bars between points. The reference temperature and pressure are 150 C and 100 bars, respectively.
TITLE DIME METRIC, PRESSURE=BAR COMPONENT DATA LIBID 1,C1/2,C2/3,C3/4,NC4/5,NC5/6,NC6/7,NC7/8,NC8/9,NC10/10,NC14 THERMO DATA METHOD SYSTEM=PR, DENS(L)=LK STREAM DATA PROP STREAM=1, TEMP=150, PRESSURE=100, & COMP=35 /3 /4 /6 /4 /3 /5 /5 /30 /5 UNIT OPERATION DATA UPSTREAM UID=UP1 FEED 2 OPERATION CVD, PEND=10, DP=0.1 END

Chapter 16.10

UPSTREAM UNIT OPERATION 824

The above input generates 901 points.

Chapter 16.10

UPSTREAM UNIT OPERATION 825

17 Controllers & Execution Control

Table 17A: Control Units Keyword Identifier Brief Description Chapter 17.1 FEEDBACK CONTROLLER 17.2 MULTI_VARIABLE CONTROLLER 17.3 FLOWSHEET OPTIMIZER 17.4 RECYCLE

FEEDBACK Adjust one upstream variable to satisfy CONTROLLER an objective in a downstream unit operation. MULTIAdjust any number of upstream VARIABLE variables to satisfy an equal number of CONTROLLER objectives. FLOWSHEET Maximize or minimize an objective function OPTIMIZER by varying a number of flowsheet variables
s ubject to a number of cons traints , while meeting a number of s pecifications

RECYCLE

Manually set up and modify flowsheet recycle loops to override default behavior. Table 17B: Execution Control

RESTART

Pause and resume execution of flowsheet calculations.

18.1 RESTART 18.2 CASE STUDY 18.3 INTERACTIVE EXECUTION

CASE STUDY Create and perform parametric studies on a solved flowsheet. INTERACTIVE Manually direct and modify flowsheet EXECUTION calculations through a DOS command line menu interface.

Chapter 17

CONTROLLERS AND EXECUTION CONTROL 826

Overview
PRO/II software provides three controller unit operations that allow setting up and satisfying dependencies within a flowsheet. All the control units operate only in feedback mode, generally using the following paradigm. First, the flowsheet is solved using starting values of upstream variables. Next, the values of specified down-stream objectives are analyzed to determine if they are satisfied. If not satisfied, the controllers alter the values of the upstream variables and re-solve the flowsheet. Calculations repeat iteratively using modified variable values until the down-stream objectives are satisfied. Recycle allows users to set up, modify, and tune the recycle loops within the flowsheet when it is desired to satisfy unusual simulation needs. PRO/II software normally does a very good job of automatically setting up efficient recycles. In the rare situations when the automatic algorithms do not perform satisfactorily, experienced users may use the recycle interface to modify the recycles to improve results. Some options, such as Broyden Acceleration, are available only through this interface. Additionally, PRO/II software provides several mechanisms that allow users to control calculations from outside the flowsheet. Restart resumes calculations from the point at which a user interrupted calculations before a solution was reached. For example, a tricky distillation may require extensive initial estimates. An experienced user might run only an initial iteration and stop the calculations, inspect the preliminary results, formulate detailed estimates, apply them and then restart the simulation. Case Study performs parametric studies on a converged flowsheet. It supports an almost unlimited number of parameters, each of which is controlled independently. Users identify the flowsheet properties to report as results. Since the entire flowsheet solves in each iteration, the number of parameters and the number of results are independent of each other. At the end of a case study, the flowsheet is left in its initial converged state. Interactive Execution is an older feature that provides a DOS-based command menu to control each step of calculations interactively. Most of this functionality now is available in a much more convenient form by using the RUN palette in the PROVISION Graphical User Interface. However, the older interface documented here still is fully functional.

Chapter 17

CONTROLLERS AND EXECUTION CONTROL 827

17.1 Feedback Controller

Keyword Summary Unit Identification (required)
CONTROLLER UID=uid, {NAME=text}

Performance Specification (required)

Exactly one specification statement is required. On a stream: SPEC STREAM=sid, <property 1>, PHASE=T or L or V or S, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

On a column-internal stream: SPEC COLUMN=uid or SIDESTRIPPER=uid, <property 1>, PHASE=L or V, TRAY=value, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

On a unit operation: SPEC <unit type=sid>, <property 1>, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Stream/Unit/Thermodynamic Variables (required)

Exactly one stream, unit, or thermodynamic parameter variable is required. On a stream: VARY STREAM=sid, <parameter>, {MINI=value, MAXI=value, STEPSIZE=value}, {EST2=value or PCT2=value}

On a unit operation: VARY <unit type>=uid, <parameter>, {MINI=value, MAXI=value, STEPSIZE=value}, {EST2=value or PCT2=value}

On a thermodynamic parameter: { } entries are optional values given are defaults

Chapter 17.1

( ) keyword qualifiers underlined keywords are default.

FEEDBACK CONTROLLER 829

VARY

THERM=setid, < parameter>, {MINI-value, MAXI=value, STEPSIZE=value}, {EST2=value or PCT2=value}

Controller Parameters (optional)

CPARAMETER ITER=10, IPRINT or NOPRINT, SOLVE or STOP or CONTINUE, {RETURNUNIT=uid}

General Information
The CONTROLLER is analogous to a feedback process controller. It adjusts an upstream parameter in the flowsheet to reach a specified objective on a process stream, unit, or thermodynamic parameter operation. A specification may be made on a stream property or rate, a unit operating condition, or a CALCULATOR result. The control variable may be a stream or unit operation condition, or a CALCULATOR result. There must be one specification and one variable. The PRO/II Reference Manual may be consulted for a description of the CONTROLLER computational algorithm.

Input Description Unit Identification (required)

CONTROLLER UID=uid, {NAME=text} This must be the first statement of a CONTROLLER unit. Section 10.2, Unit Operation Input, describes all optional entries.

Performance Specification (required)

The specification statement defines the CONTROLLER objective. Exactly one specification must be given. On a stream: SPEC <part1>, <operator>, <part 2>, VALUE=value, <tolerance>=value

SPEC is a stream or unit specification statement defining the CONTROLLER objective. A specification may be declared for a process stream, an internal column stream, or a unit operation. Refer to Section 10.4, Specs, Constraints and Objectives, for a discussion of the generalized specification format. Table 10.3-2, Stream Cross-Reference Availability, lists the stream variables available for specification and reference.

Chapter 17.1

FEEDBACK CONTROLLER 830

Table 10.3-3, Unit Operation Parameters Available for Cross-Referencing, lists the unit operation variables available for specification and reference.

Stream/Unit/Thermodynamic Variables (required)

Exactly one stream, unit, or thermodynamic parameter variable must be given for the CONTROLLER. On a stream: VARY STREAM=sid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {EST2=value or PCT2=value}

On a unit operation: VARY <unit type>=uid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {EST2=value or PCT2=value}

On a thermodynamic parameter: VARY THERM=setid, < parameter>, {MINI-value, MAXI=value}, {STEPSIZE=value}, {EST2=value or PCT2=value}

The VARY statement designates the stream or unit operation variable or thermodynamic parameter that is allowed to change to meet the specification. The statement must contain at least a stream, unit, or thermodynamic identification and a variable name. The other keyword entries are optional. Section 10.6, Vary and Change Statements, provides more detail about the general format of the VARY statement. The stream variables available to the VARY statement are TEMP, PRESSURE, and RATE. Table 10.3-3, Unit Operation Parameters Available for Cross-Referencing, lists the unit operation variables available to the VARY statement. Table 10.3-4, Thermodynamic Parameters, lists the thermodynamic parameter variables to the VARY statement.

Controller Parameters (optional)

Chapter 17.1

FEEDBACK CONTROLLER 831

CPARAMETER Statement
This statement defines various CONTROLLER options. Use only one controller parameter statement in a CONTROLLER unit. All entries on the statement are optional. CPARAMETER ITER=10, IPRINT or NOPRINT, SOLVE or STOP or CONTINUE, {RETURNUNIT=uid}

ITER IPRINT or NOPRINT

This keyword sets the maximum number of calculation loop iterations for the CONTROLLER. The default value is 10. When given, the IPRINT keyword causes PRO/II software to print results for each control loop iteration. The NOPRINT keyword suppresses the loop iteration printout. The default is IPRINT. Note that when an outer calculational loop (such as a recycle, optimizer, or another controller) contains the CONTROLLER as an inner unit, PRO/II software prints this summary each time the CONTROLLER calculation is completed.

SOLVE or STOP or CONTINUE

These entries control the actions taken when the value of a <parameter> on a VARY statement exceeds a limiting value as defined by its MAXI and MINI entries. SOLVE treats the CONTROLLER as legitimately solved upon reaching a limiting value. This is true even if the specification tolerance check fails. SOLVE is the default. NOSTOP is an alias for SOLVE. The STOP keyword fails the entire flowsheet solution and causes all calculations to terminate if a MAXI/MINI limit is reached. The CONTINUE option was first available in version 8.2. It instructs PRO/II software to fail the controller but continue flowsheet calculations if a limit is reached. This allows a controller nested in an inner (recycle) loop another chance to solve away from the limits.

RETURNUNIT

This keyword specifies the id of the unit (uid) in the calculation loop that is calculated after the CONTROLLER changes the value of <parameter>. With one exception, PRO/II software normally determines the return unit automatically. The RETURNUNIT keyword allows the user to override the automatically determined unit id, which may be desirable in certain cases, such as those involving recycle loops. The one exception is when the CONTROLLER is varying thermodynamic parameters. In this case, a RETURNUNIT is required since PRO/II software cannot determine which units are affected by the change in the thermodynamic parameters.

Chapter 17.1

FEEDBACK CONTROLLER 832

Examples
E17.1-1: Weight Fraction Controller
CONTROLLER UID=CNT1, NAME=CONTROLLER 1 SPEC STREAM=1, COMP=3,4, FRAC(W), VALUE=0.01 VARY FLASH=F1, TEMP, MAXI=300, MINI=100, & EST2=150, STEP=50 CPARAM ITER=20, NOPRINT, STOP Use a CONTROLLER to make the weight fraction of components 3+4 in stream 1 equal to 0.01. The temperature of flash unit F1 may be varied between 100 and 300 degrees. If the temperature reaches one of these limiting values, stop all flowsheet calculations. The CONTROLLER algorithm uses 150 degrees as a second estimate of the temperature, and a maximum iteration step size of 50 degrees. Allow a maximum of 20 iterations for the CONTROLLER loop calculations, and suppress the iteration printout.

E17.1-2: Control Compressor Head

CONTROLLER UID=CON2 SPEC COMPR=C1, HEAD, ADD, COMPR=C0, HEAD, VALUE=100000 VARY STREAM=101, RATE The CONTROLLER varies the rate of stream 101 to make the HEAD of compressor C1 plus the HEAD of compressor C0 equal to 100000.

E17.1-3: Reflux Control

CONTROLLER UID=FBC SPEC COLUMN=T100, TRAY=1, PHASE=L, RATE(W), & DRY, DIVIDEBY, STREAM=OVHD, VALUE=3, MINI=2.5 VARY COLUMN=T101,DUTY(2) For this CONTROLLER, the liquid weight rate from tray 1 of column T100 divided by the weight rate of stream OVHD is specified between limits of 2.5 and 3. The CONTROLLER varies the second duty in column T100 to reach this specification. Note that if OVHD is the overhead product from column T100, the specification is on the reflux ratio for the column.

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17.2 Multi-Variable Controller

Keyword Summary Unit Identification (required)
MVC UID=uid, {NAME=text}, {PLOT}

Performance Specification (required)

At least one specification statement must be given. On a stream: SPEC STREAM=sid, <property 1>, PHASE=T or L or V, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

On a column internal stream: SPEC COLUMN=uid or SIDESTRIPPER=uid, <property 1>, PHASE=L or V, TRAY=value, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

On a unit operation: SPEC <unit type>=uid, <property 1>, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Stream/Unit/Thermodynamic Variables (required)

One stream or unit or thermodynamic variable must be given for each specification. On a stream: VARY STREAM=sid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {EST2=value or PCT2=value}, {SFACTOR=a, b, NOSTOP}

On a unit operation: VARY <unit type>=uid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, ( ) keyword qualifiers underlined keywords are default.
MULTI-VARIABLE CONTROLLER 835

{ } entries are optional values given are defaults

Chapter 17.2

{EST2=value or PCT2=value}, {SFACTOR=a, b, NOSTOP} On a thermodynamic parameter: VARY THERM=setid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {EST2=value or PCT2=value}, {SFACTOR=a, b, NOSTOP}

MVC Parameters (optional)

MVCPARAMETER {RETURNUNIT=uid, CYCLES=value}, (IPRINT, NOSTOP}, SVARIABLE =100, SVSTEP=10, SVERROR=0.00001

General Information
The Multi-Variable Controller (MVC) is an expanded form of the CONTROLLER. While the CONTROLLER handles only one specification and one variable, the MVC adjusts an unlimited number of upstream variables to reach the same number of specified objectives. Specifications may be made on stream properties and rates, unit operating conditions, and CALCULATOR results. Variables may be stream and unit operation conditions and thermodynamic parameters and CALCULATOR results. The number of variables must equal the number of specifications. Refer to the PRO/II Reference Manual for a description of the MVC computational algorithm.

Input Description Unit Identification (required)

MVC UID=uid, {NAME=text}, {PLOT} This must be the first statement of a Multi-Variable Controller. Section 10.2, Unit Operation Input, describes all optional entries. The plot option requests diagnostic plots of the convergence history.

Performance Specification (required)

The specification statements define the controller objectives. An unlimited number of specifications may be given; at least one must be given. SPEC <part 1>, <operator>, <part 2>, VALUE=value, <tolerance>=value

SPEC is a stream or unit specification statement defining the controller objective(s). Specifications may be declared for process streams, internal column streams, or unit

Chapter 17.2

MULTI-VARIABLE CONTROLLER 836

operations. Refer to Section 10.4, Specs, Constraints, Objectives, for a discussion of the generalized specification format. Table 10.3-2, Stream Cross-Reference Availability, lists the stream variables available for specification and reference.

Stream/Unit/Thermodynamic Variables (required)

Give one stream or unit variable for each specification statement. The number of stream/unit/thermodynamic variables must be the same as the number of specifications. Since an unlimited number of specifications are allowed, an unlimited number of variables also are allowed. At least one must be given. VARY statements designate the stream or unit operation variables that are allowed to change to meet the specifications. Each VARY statement must contain at least a stream or unit identification and a variable name. The other keyword entries are optional. On a stream: VARY STREAM=sid,<parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {EST2=value or PCT2=value}, {SFACTOR=a, b, NOSTOP}

On a unit operation: VARY <unit type>=uid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {EST2=value or PCT2=value}, {SFACTOR=a, b, NOSTOP}

On a thermodynamic parameter: VARY THERM=setid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {EST2=value or PCT2=value}, {SFACTOR=a, b, NOSTOP}

Section 10.6, Vary and Changes Statements, provides more detail about the general format of the VARY statement. Besides the general keywords, the MVC allows one additional keyword to be used on the statement: NOSTOP. It is described below. The stream variables available to the VARY statement are TEMP, PRESSURE, and RATE. Table 10.3-3, Unit Operation Parameters Available for Cross-Referencing, lists the unit operation variables available to the VARY statement. Table 10.3-4, Thermodynamic Parameters, lists the thermodynamic parameter variables available to the VARY statement. SFACTOR This keyword allows the definition of two factors that are used to scale the value of the <parameter> entry. The equation X=a*<parameter>+b defines the scaled value, X, of <parameter> for the convergence algorithm. If omitted, PRO/II software scales <parameter> so that its magnitude is defined by SVARIABLE on the MVCPARAMETER statement.

Chapter 17.2

MULTI-VARIABLE CONTROLLER 837

NOSTOP

When the value of <parameter> exceeds a limit defined by MAXI or MINI, this option allows the MVC to use the limiting value as a solution. The calculations continue.

MVC Parameters (optional)

This statement defines various controller options. Use only one MVCPARAMETER statement in an MVC unit. All entries on the statement are optional. MVCPARAMETER {RETURNUNIT=uid, CYCLES=value}, {IPRINT, NOSTOP}, SVARIABLE=100, SVSTEP=10, SVERROR=0.00001 RETURNUNIT This keyword specifies the uid of the unit in the MVC calculation loop that the MVC calculates first. In most cases, the default is the first unit that the MVC affects in the flowsheet calculation sequence. However, when the MVC varies thermodynamic parameters, no default is available since PRO/II software cannot determine which units need to be recomputed. In this case, a RETURNUNIT is required. This keyword sets the maximum number of MVC cycles. PRO/II software restarts this counter each time it passes through an external calculation loop (recycles, optimizers, etc., which are external to the MVC). The default value is 18 plus the number of variables. When given, this keyword causes PRO/II software to print intermediate results for each MVC cycle. The keyword combination IPRINT=SUMMARY causes PRO/II software to print the computational history upon exiting the last cycle. Note that when an outer calculation loop (such as a recycle, optimizer, or another controller) contains the MVC as an inner unit, PRO/II software prints this summary each time the MVC calculation is completed. NOSTOP When a <parameter> value on any VARY statement exceeds the limits defined by its MAXI/MINI entries, or the calculated values for the specifications given on the SPEC statement are not met, this option allows the MVC to use the best cycle as a solution and to continue the calculations. This could be useful in the case where the MVC fails to converge, which may preclude PRO/II software in a few cases from finding an optimized solution along an infeasible solution path.

CYCLES

IPRINT

Chapter 17.2

MULTI-VARIABLE CONTROLLER 838

SVARIABLE SVSTEP SVERROR

This sets the initial value for all scaled <parameter> values. The default value is 100. Use this keyword to set the maximum (absolute) initial step size for any scaled <parameter>. The default value is 10. This keyword sets the maximum (absolute) error in any scaled specification at solution time. The default value is 0.00001.

Examples
E17.2-1: Heat Exchanger Control
MVC UID=MC1,NAME=MVC TEST SPEC STREAM=12, RATE, VALUE=39650, ATOL=50 SPEC STREAM=5, RATE(W), VALUE=82.3 SPEC HX=HX1, LMTD, VALUE=25 VARY FLASH=F1,TEMP, MAXI=600, MINI=300 VARY COMPR=C1, PRESSURE, EST2=100 VARY STREAM=1, RATE, MAXI=10000, MINI=4000 MVCPARAM IPRINT=SUMMARY Use a Multi-Variable Controller to get (1) a molar rate of 39650 plus-or-minus 50 moles for stream 12, (2) a weight rate of 82.3 for stream 5, and (3) a log-mean temperature difference of 25 F for heat exchanger HX1. (The heat exchanger has a UA specification.) To reach these specifications, vary (1) the temperature of flash unit F1 over the range of 300 to 600 F, (2) the pressure of compressor C1, and (3) the flow rate of stream 1 over the range of 4000 to 10000 moles per unit time. Print an intermediate summary at solution time.

E17.2-2: Vacuum Column Solution

MVC UID=MVC1,NAME=FLASH POINTS SPEC CALC=CAL1,R(2)=65, ATOL=2.0 VARY COLUMN=C1,SPEC(1),EST2=119 Use a Multi-Variable Controller to find the solution for a vacuum column. Vary the first column specification to get the value of a CALCULATOR result of 65. (This value represents a flash point that is calculated for one of the column products.) Note that tolerances are included with the specifications to simplify the solution.

Chapter 17.2

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Chapter 17.2

MULTI-VARIABLE CONTROLLER 840

17.3 Flowsheet Optimizer

Keyword Summary Unit Identification (required)
OPTIMIZER UID=uid, {NAME=text}, {PLOT}

Objective Function (required)

Exactly one objective function must be given. On a stream: OBJECTIVE STREAM=sid, <property 1>, PHASE=T or L or V, WET or DRY, {<operator>, <reference>, <property 2>}, MAXIMIZE or MINIMIZE, {RTOLER=0.005}

On a column internal stream: OBJECTIVE COLUMN=uid or SIDESTRIPPER=uid, <property 1>, PHASE=L or V, TRAY=value, WET or DRY, {<operator>, <reference>, <property 2>}, MAXIMIZE or MINIMIZE, {RTOLER=0.005}

On a unit operation: OBJECTIVE <unit type>=uid, <property 1>, {<operator>, <reference>, <property 2>}, MAXIMIZE or MINIMIZE, {RTOLER=0.005}

Optimization Variables (required)

At least one optimization VARY statement is required. On a stream: VARY STREAM=sid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {RTOLER=value}, {RPERTURB=value or APERTURB=value}

{ } entries are optional values given are defaults

Chapter 17.3

( ) keyword qualifiers underlined keywords are default.

FLOWSHEET OPTIMIZER 841

On a unit operation: VARY <unit type>=uid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {RTOLER=value}, {RPERTURB=value or APERTURB=value}

On a thermodynamic parameter: VARY THERM=setid, < parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {RTOLER=value}, {RPERTURB=value or APERTURB=value}

Constraints (optional)
The CONSTRAINT statement limits a flowsheet parameter (other than an optimization variable) to a specified range of values. On a stream: CONSTRAINT STREAM=sid, <property 1>, PHASE=T or L or V, WET or DRY, {<operator>, <reference>, <property 2>}, MAXIMUM=value, and/or MINIMUM=value, {ATOL=value or RTOL=value} On a column internal stream: CONSTRAINT COLUMN=uid or SIDESTRIPPER=uid, <property 1>, PHASE=L or V, TRAY=value, WET or DRY, {<operator>, <reference>, <property 2>}, MAXIMUM=value, and/or MINIMUM=value, {ATOL=value or RTOL=value} On a unit operation: CONSTRAINT <unit type>=uid, <property 1>, {<operator>, <reference>, <property 2>}, MAXIMUM=value, and/or MINIMUM=value, {ATOL=value or RTOL=value}

Performance Specification (optional)

The SPECIFICATION statement fixes a flowsheet parameter (other than an optimization variable) at a specific value. On a stream: SPEC STREAM=sid, <property 1>, PHASE=T or L or V, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

Chapter 17.3

FLOWSHEET OPTIMIZER 842

On a column internal stream: SPEC COLUMN=uid or SIDESTRIPPER=uid, <property 1>, PHASE=L or V, TRAY=value, WET or DRY, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

On a unit operation: SPEC <unit type>=uid, <property 1>, {<operator>, <reference>, <property 2>}, VALUE=value, {ATOL=value or RTOL=value}

OPTIMIZER Parameters (optional)

Use this statement to define certain computational parameters for the OPTIMIZER. OPTPARAMETER {RETURNUNIT=uid, CYCLES=value}, {DPRINT=ALL, IPRINT=ALL }, {OPRINT=HISTORY, SVERROR=value}, {NOSCALE }, {COPY or NOCOPY} {BROYDEN=value}, {SHADOW=NONE, BRIEF, or ALL}, {FULL}, {LMODE=0}, {DERIVATIVE}, {ELIM=value, or KEEP=value}, {LOCAL=NONE, or TP or TPX or TPXY}

General Information
The flowsheet OPTIMIZER either maximizes or minimizes an objective function by varying a number of flowsheet variables subject to a number of constraints, while meeting a number of specifications. The objective function may be expressed as an economic criterion, such as maximum profit or minimum cost, or as an operational criterion, such as maximum recovery or minimum loss. Optimization variables may be stream rates, unit operation conditions, thermodynamic parameters and CALCULATOR results. Limitations must be imposed on all optimization variables. Constraints and specifications may be imposed on other flowsheet parameters. Refer to the PRO/II Reference Manual for a description of the OPTIMIZER computational algorithm.

Chapter 17.3

FLOWSHEET OPTIMIZER 843

Input Description Unit Identification (required)

OPTIMIZER UID=uid, {NAME=text}, {PLOT} This must be the first statement of an OPTIMIZER unit operation. Section 10.2, Unit Operation Input, describes all optional entries. The plot option requests diagnostic plots of the convergence history.

Objective Function (required)

The optimization objective function may be either a design or a performance objective. It may be expressed as an economic criterion (e.g., minimum cost or maximum profit) or as an operational criterion (e.g., maximum recovery or minimum loss).

Objective Statement
Exactly one OBJECTIVE statement must be given. OBJECTIVE <part 1>, <operator>, <part 2>, MAXIMIZE or MINIMIZE,{RTOLER=0.005} Table 10.3-2, Stream Cross-Reference Availability, lists the stream variables available to the OBJECTIVE statement. Table 10.3-3, Unit Operation Parameters Available for Cross-Referencing, lists the unit operation variables available to the OBJECTIVE statement.

<part 1> <operator> <part 2> MAXIMIZE or MINIMIZE RTOLER

These entries on the OBJECTIVE statement follow the same format and structure as the entries described for the Generalized Specification statement. Refer to Section 10.4, Specs, Constraints and Objectives, for a detailed description of these entries. Use one of these required keywords to define whether the objective function is to be maximized or minimized. Note that a negative value is minimized when its absolute value is maximized. For the optimization problem to solve successfully, the relative change in the value of the objective function from one calculation cycle to the next must be less than the value given by this tolerance keyword. The default value is 0.005, equivalent to 0.5 percent.

Chapter 17.3

FLOWSHEET OPTIMIZER 844

Optimization Variables (required)

An optimization variable is a flowsheet value that is varied to maximize or minimize the objective function. Optimization variables may be stream rates or properties, unit operation conditions, and thermodynamic properties. CALCULATOR results may also be used as optimization variables. VARY statements designate those stream and unit operation values that are allowed to change to reach the optimization objective. The VARY statement must contain at least a stream, unit identifier, or thermodynamic parameter and a variable name. The other keyword entries are optional. On a stream: VARY STREAM=sid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {RTOLER=value}, {RPERTURB=value or APERTURB=value}

On a unit operation: VARY <unit type>=uid, <parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {RTOLER=value}, {RPERTURB=value or APERTURB=value}

On a thermodynamic parameter: VARY THERM=setid, < parameter>, {MINI=value, MAXI=value}, {STEPSIZE=value}, {RTOLER=value}, {RPERTURB=value or APERTURB=value}

Section 10.6, Vary and Change Statements, provides more details about the general format of the VARY statement. Instead of the keywords EST2 and PCT2 described in Section 10.6, the OPTIMIZER allows three other keywords to be used on the statement: RTOLER, RPERTURB, and APERTURB. They are described below. The stream variables available to the VARY statement are TEMP, PRESSURE, and RATE. Table 10.3-3, Unit Operation Parameters Available for Cross-Referencing, lists the unit operation variables available to the VARY statement. Table 10.3-4, Thermodynamic Parameters, lists the thermodynamic parameter variables available to the VARY statement. STEPSIZE By default, the variables are not allowed to move more than 30, 60 and 90 percent to their upper or lower limit during optimization cycles 1, 2 and 3, respectively. This is intended as a safety feature; it prevents the optimizer from moving too far, particularly when the derivatives are inaccurate. The STEPSIZE keyword is used to override this default by providing an absolute limit for the maximum

Chapter 17.3

FLOWSHEET OPTIMIZER 845

change in a variable during one optimization cycle. Providing a value for STEPSIZE, which is larger than MAXI-MINI for a particular variable, allows that variable to move through its full range at every optimization cycle. If the OPTIMIZER contains more than one VARY statement, the changes in the variables determined by the optimizer will all be reduced by the same factor until all the variables are within the limits imposed by the individual STEPSIZEs. Hence, the relative change in the variables is not affected by the STEPSIZE on each variable. RTOLER To solve the optimization problem successfully, the relative change in the value of <parameter> from one calculation cycle to the next must be less than the value given by this tolerance keyword. The default value is 0.001, equivalent to 0.1 percent. These keywords define the relative (RPERTURB) or the absolute (APERTURB) step size used to determine the derivatives for the optimization calculations. The default is RPERTURB with a value of 2 percent of the difference between the MAXI and MINI keyword values.

RPERTURB or APERTURB

Inaccurate derivatives may cause the OPTIMIZER to terminate prematurely or fail. The accuracy of the derivatives can be improved by tightening the flowsheet tolerances (see Section 5, General Data) and by using COPY (see below under OPTPARAMETER). Both of these will cause more time to be spent in the initial OPTIMIZER cycles, but should reduce the overall time to solve the problem. It is important to select an appropriate perturbation size (RPERTURB or APERTURB). If the perturbation is too small, the derivative will be dominated by the noise in the flowsheet solution. If it is too large, the OPTIMIZER will overstep the solution. Ideally, the perturbation size for each variable should be chosen as: APERT = (square root of relative accuracy of flowsheet solution) multiplied by (typical value of the variable). For more information on selecting perturbation steps, refer to PRO/II Reference Manual.

Constraints (optional)
Constraints define the domain of acceptable solutions to the optimization problem; that is, they define ranges into which certain flowsheet values must fall to represent an acceptable solution to the optimization problem. Constraints may be placed on design or performance values, including values defined by a CALCULATOR unit operation. Note that a constraint defines a range of acceptable values for a flowsheet parameter that is not an optimization variable.

CONSTRAINT Statement
Constraints define the optimization domain for the flowsheet. A CONSTRAINT statement may be declared for process streams, internal column streams, or unit operations.

Chapter 17.3

FLOWSHEET OPTIMIZER 846

CONSTRAINT <part 1>, <operator>, <part 2>, MAXIMUM=value, MINIMUM=value {ATOL=value or RTOL=value} Table 10.3-2, Stream Cross-Reference Availability, lists the stream variables available to the CONSTRAINT statement. Table 10.3-3, Unit Operation Parameters Available for Cross-Referencing, lists the unit operation variables available to the CONSTRAINT statement. Refer to Section 10.4, Specs, Constraints and Objectives, for a discussion on the generalized constraints format. <part 1> <operator> <part 2> These entries follow the same format and structure as the entries described for the Generalized Specification. Refer to Section 10.4, Specs, Constraints and Objectives, for a detailed description of these entries. These keywords define the upper and lower limits for the relationship represented by the <part 1>, <operator>, and <part 2> entries. The optimization domain can be restricted by supplying a value for MINIMUM, a value for MAXIMUM, or values for both. The solution of the optimization problem may lie at one of these limits (within tolerance).

MAXIMUM MINIMUM

Performance Specification (optional)

Specifications define specific values within the flowsheet that must be met (within tolerance) to obtain an acceptable solution to the optimization problem. Specifications may be made on design or performance values, including values defined by a CALCULATOR unit operation. Note that a specification defines a specific value for a flowsheet value that is not an optimization variable. SPEC is a stream or unit specification statement defining an OPTIMIZER requirement. Specifications may be declared for process streams, internal column streams, and unit operations. SPEC <part 1>, <operator>, <part 2>, VALUE=value, {ATOL=value or RTOL=value}

Refer to Section 10.4, Specs, Constraints and Objectives, for a discussion of the generalized specification format. Table 10.3-2, Stream Cross-Reference Availability, lists the stream variables available to the SPEC statement. Table 10.3-3, Unit Operation Parameters Available for Cross-Referencing, lists the unit operation variables available to the SPEC statement.

Chapter 17.3

FLOWSHEET OPTIMIZER 847

Optimizer Parameters (optional)

OPTPARAMETER Statement
This statement defines various optimization printout and calculation options. Use only one OPTPARAMETER statement in an OPTIMIZER unit. All entries on the statement are optional. OPTPARAMETER {RETURNUNIT=uid, CYCLES=value}, {DPRINT=ALL, IPRINT=ALL }, {OPRINT=HISTORY, SVERROR=value}, {NOSCALE }, {COPY or NOCOPY} {BROYDEN=value}, {SHADOW=NONE, BRIEF, or ALL}, {FULL}, {LMODE=0}, {DERIVATIVE}, {ELIM=value, or KEEP=value}, {LOCAL=NONE, or TP or TPX or TPXY}

RETURNUNIT

This keyword specifies the uid of the unit that must be calculated next after the OPTIMIZER has determined a new set of values for the optimization. With one exception this is determined automatically by PRO/II software and need only be used as an override in special circumstances. The one exception is when the OPTIMIZER is varying thermodynamic parameters. In this case, a RETURNUNIT is required, since PRO/II software cannot determine which units are affected by the change in the thermodynamic parameters. This keyword defines the maximum number of optimization cycles allowed. The default value is 18 plus the number of variables to be optimized. This keyword controls the intermediate printout level for derivatives in the history and log files. Valid keyword arguments for the DPRINT option are: NONE When this keyword is used, PRO/II software does not print intermediate derivative values in the history file. This is the default if the DPRINT keyword is not given. FINAL causes PRO/II software to print a history of derivatives at the end of the final cycle only. This is useful when the OPTIMIZER is embedded in an external recycle or control loop. When ALL is used, PRO/II software prints a summary of derivatives after every cycle. This is the default if DPRINT is used with a keyword entry.

CYCLES

DPRINT

FINAL

ALL

Chapter 17.3

FLOWSHEET OPTIMIZER 848

IPRINT

The IPRINT keyword controls the intermediate printout level for optimization variables in the history and log files for the problem. Valid keyword arguments for this option are: NONE PRO/II software does not print intermediate values, except for the objective function, in the history file. This is the default if the IPRINT keyword is not given. This argument causes PRO/II software to print a history of values at the end of the final cycle only. This is useful when the OPTIMIZER is embedded in an external recycle or control loop. When the ALL argument is used, PRO/II software prints a summary after every cycle. This is the default if IPRINT is used without a keyword entry.

FINAL

ALL

Regardless of the value given for IPRINT, this option will automatically revert to the DPRINT keyword entry if DPRINT is greater than IPRINT in the following hierarchy of arguments: ALL > FINAL > NONE The DPRINT keyword with no entries controls the IPRINT option. OPRINT This keyword controls the printout level at final output time. Valid keyword arguments for the OPRINT option are: BRIEF HISTORY The presence of this keyword argument suppresses printing of the history output. This argument causes PRO/II software to print a brief output plus a history of optimization values. This is the default value. The ALL keyword causes printing of the HISTORY level of output plus a history of derivatives and shadow prices. Shadow prices, which are meaningful only at the solution of the flowsheet optimization, provide an estimate of the sensitivity of the objective function to the constraints, the performance specification and the limits on the variables. Positive shadow prices indicate that increasing the value of MINI or MAXI (variables or constraints) or the value of VALUE (specifications) will increase the objective function further. Conversely, negative shadow prices indicate that the objective function will decrease if the corresponding MINI, MAXI or VALUE is increased. For a detailed discussion of shadow prices please consult the PRO/II Reference Manual.

ALL

Chapter 17.3

FLOWSHEET OPTIMIZER 849

NOSCALE SVERROR

The use of this keyword suppresses all scaling of the optimization variables. A measure of the accuracy of the current scaled solution (KuhnTucker error). The default value is 1.E-7. Frequently, the OPTIMIZER will satisfy one of the other convergence criteria before achieving this accuracy. The COPY keyword is used to save the entire PRO/II database at each OPTIMIZER base cycle. This prevents hysteresis effects in the derivatives for better accuracy. The default is NOCOPY. This keyword specifies the cycle number at which Broyden updating begins. The cycle number has to be a positive integer, greater than 2. If the keyword BROYDEN is not entered, the option is not activated. If the keyword is entered but no value is supplied, Broyden update starts at the third cycle. This option allows the user to control the level of printout on the shadow prices or Lagrange multipliers (weights on the specifications and constraints). For maximization problems, a positive shadow price indicates that the constraint is being pushed against its upper bounds, a negative shadow prices indicates that the lower bound is still active, and a zero shadow price indicates that the constraint does not affect the solution. NONE BRIEF When this keyword is used, PRO/II software does not print the shadow prices or Lagrange multipliers. This produces a separate output report with the same file name as the input file (with a .SHD extension) containing printout of the shadow prices of the variables, specifications, and constraints; at the final optimizer solution. This produces a separate output report with the same file name as the input file (with a .SHD extension) containing a detailed summary of the final optimizer solution. This summary includes the values of the objective function, all variables, specifications, and constraints, along with the shadow prices for all active bounds and constraints.

COPY or NOCOPY BROYDEN

SHADOW

ALL

FULL

This overrides any previously defined steps on the variables and causes full steps to be taken in all the variables (i.e., 90% of the distance to the bounds).

The FULL keyword ensures a full step is taken during an optimization cycle. It should only be applied on a tightly constrained problem that has a good initial point available. Using poor estimates with the FULL keyword can cause the optimizer to fail, even though the optimization problem is solved under other set of

Chapter 17.3

FLOWSHEET OPTIMIZER 850

specification. Also refer to keyword STEPSIZE. LMODE This keyword invokes the line search mode method, i.e., an optimizer cycle is finished as soon as there is a sufficient reduction in the objective function along the search direction. The optimizer takes this new point to estimate the new set of derivatives. This feature is useful if there are a large number of variables being optimized. The purpose of LMODE is to reduce the number of perturbation calculation, thus reducing the overall execution time. 0 n DERIVATIVE This turns off the line search mode option. An integer greater than or equal to 1 that specifies the maximum number of line search trials in any optimizer cycle.

This option produces a printout of an analysis of the derivative step sizes for every cycle and suggests a modified perturbation step size, if appropriate. This keyword allows the user to enter the number of variables to be eliminated. The entry must be a positive integer. It is strongly recommended that this keyword is only used in conjunction with BROYDEN. Convergence of the specifications and constraints may not be possible otherwise. The elimination procedure is based on the derivative analysis. The variables that are eliminated are those whose derivatives were the smallest during cycle one. For those variables that were eliminated, the perturbations are skipped on the second and subsequent cycles, since derivatives from the first optimization cycle are reused.

ELIM

KEEP

This keyword allows the user to enter the number of variables to be kept. The entry must be a positive integer. It is strongly recommended that this keyword is only used in conjunction with BROYDEN. Convergence of the specifications and constraints may not be possible otherwise. This option allows the user to specify the use of local thermodynamic models during perturbation versus the rigorous thermodynamic calculation models used by default. NONE This is the default if no keyword is supplied. Rigorous thermodynamic calculation methods are used during the flowsheet convergence and optimization. This option generates the local K-value models, which account for temperature and pressure derivatives. This option generates the local K-value models, which account for temperature, pressure, and liquid composition derivatives. This option generates the local K-value models, which account for temperature, pressure, and liquid and vapor

LOCAL

TP TPX

TPXY

Chapter 17.3

FLOWSHEET OPTIMIZER 851

composition derivatives. Thermodynamics calculations typically constitute a significant portion of the computational effort of a flowsheet simulation. In particular, much time is spent on determining rigorous K-values during flash calculations. To reduce this overhead, a simple local thermodynamic method can be used in a perturbation during the flowsheet optimization. Therefore, during a flowsheet optimization, the base case is converged using rigorous thermodynamics calculations. The converged state properties (temperature, pressure and composition) of the various units are used to generate the local thermodynamic model, which is then used for all perturbation calculations for the current optimization cycle. The premise is that each perturbation calculation represents only a small departure of the state variables from their base case value and hence the local models should provide an adequate representation of the thermodynamic behavior. TP models are found to be adequate for streams whose properties are not strong functions of composition. TPX models are found to be adequate for streams whose properties are strong functions of liquid composition. TPXY models are found to be adequate for streams whose properties are strong functions of liquid and vapor composition.

Examples
E17.3-1: Deethanizer Operating Profit Optimization

Figure 17.3-1: Optimization Example

Chapter 17.3

FLOWSHEET OPTIMIZER 852

The following keyword input fragment models the optimization of the flowsheet shown in Figure 17.3-1. Only selected parts of the input data stream are shown. TITLE PROB=OPTIMIZE,PROJ=DEETHANIZER, & USER=SIMSCI ... COMPONENT DATA ... THERMO DATA ... STREAM DATA PROP STREAM=F1,... PROP STREAM=F2,... PROP STREAM=3,... UNIT OPS DATA FLASH UID=E2,NAME=F2 HEATER FEED F2 PROD M=2 ISOT TEMP=60,PRESSURE=258.5 FLASH UID=E3,NAME=F1 HEATER FEED F1 PROD M=1 ISOT TEMP=140,PRESSURE=259 COLUMN UID=C1,... ... FEED 1,9/2,8/3,1 HEAT 1,4,-0.6/2,6,-0.5/3,9,1.06/4,20,12.0 ... SPEC STREAM=4,COMP=5,FRAC,VALUE=0.06 SPEC STREAM=5,COMP=4,FRAC,VALUE=0.005 VARI HEAT=4,FEED=3 $ $ THE FOLLOWING CALCULATOR COMPUTES THE PROFIT $ CALCULATOR UID=CAL1 ... DEFINE P(1),AS,FLASH=E2,DUTY DEFINE P(2),AS,FLASH=E3,DUTY DEFINE P(3),AS,COLUMN=C1,DUTY(4) DEFINE P (4),AS,STREAM=3,RATE DEFINE P (5),AS,STREAM=4,RATE DEFINE P (6),AS,FLASH=E2,TEMP DEFINE P (7),AS,FLASH=E3,TEMP ... PROCEDURE ... R(7)=V(5) - V(1)

Chapter 17.3

FLOWSHEET OPTIMIZER 853

... RETURN OPTIMIZER UID=OPT1,NAME=OPT TEST OBJECTIVE CALCULATOR=CAL1, R(7), MAXIMIZE VARY FLASH=E2, TEMP, MINI=35, MAXI=85 VARY FLASH=E3, TEMP, MINI=70, MAXI=140 OPTPARAMETER IPRINT=FINAL END The overall profit is computed by the CALCULATOR and stored in R(7). This becomes the objective function in the OPTIMIZER. The temperature of the two feed heater outlets are the optimization variables. (Flash drums are used as the feed heater/coolers. Unlike PRO/II heat exchangers, the FLASH duty takes on a sign. This is important because it is not known if the feeds are to be heated or cooled, and the cost of heating is different from the cost of cooling.) The minimum and maximum temperatures are given, and a history of optimization values is printed at the end of the final cycle.

E17.3-2: Feed Tray Optimization

The following example illustrates a feed tray optimization. The objective is to minimize the reboiler duty. Only selected parts of the input data are shown. COLUMN UID=C1 ... FEED 5,4 ... OPTIMIZER UID=OPT1 OBJECTIVE COLUMN=C1,DUTY(2),MINIMIZE VARY COLUMN=C1,FTRAY(1),MINI=3, MAXI=10,STEP=2 OPTPARAMETER IPRINT=ALL The feed is onto tray 4 for the base case. The allowable limits for the feed tray location are no higher than tray 3 and no lower than tray 10. The maximum step size allowed is 2 trays at a time. This is to prevent the OPTIMIZER from taking too large a step and having the column fail to solve. The second estimate for the feed location is tray 5. OPTIMIZER results are printed after every cycle.

Chapter 17.3

FLOWSHEET OPTIMIZER 854

E17.3-3: Gas Plant Optimization

This example shows the optimization of a typical gas plant, a schematic of which is shown in Figure 17.3-2. The overall operating cost of the chillers, reboilers, lean oil, lean oil loss, air cooling, and pumping is computed in the CALCULATOR. The value of the products is also calculated. Only selected parts of the input data are shown.

Figure 17.3-2 Gas Plant Optimization Flowsheet TITLE PROBLEM=TEST,PROJECT=LO PLANT ... COMPONENT DATA LIBID 1,N2/2,CO2/3,C1/4,C2/5,C3/6,IC4/7,NC4/ & 8,IC5/9,NC5/10,NC6 PETRO 11,LEAN OIL,142.9,61.5,340 THERMO DATA ... STREAM DATA ... UNIT OPS DATA HX UID=8101,NAME=GAS-GAS EXCH ... FLASH UID=8103,NAME=C3 REFRIG ... COLUMN UID=8104,NAME=ABSORBER ... FLASH UID=8110,NAME=RO FLASH ... HX UID=8109,NAME=DEC2 FEED

Chapter 17.3

FLOWSHEET OPTIMIZER 855

... SPLITTER UID=FRC0,NAME=LEVIS ... FLASH UID=F1,NAME=SET TEMP ... PUMP UID=PUM1 ... SPLITTER UID=FRC1,NAME=LO SPLIT ... COLUMN UID=8111,NAME=RO DEC2 ... HX UID=8106,NAME=TOP HEATER ... HX UID=8105,NAME=MID HEATER ... HX UID=8108,NAME=LOWER HEATER ... HX UID=E111,NAME=ROF FEED ... COLUMN UID=8114,NAME=RO FRAC ... FLASH UID=8107,NAME=LO COOLER ... FLASH UID=E110,NAME=LO CHILLER ... $ $ CALCULATOR TO GET PROFIT $ CALCULATOR UID=CAL1 $ REFRIGERANT USED MMBTU DEFINE P(1),AS,FLASH=8103,DUTY $ REFRIGERANT USED MMBTU DEFINE P(2),AS,COLUMN=8111,DUTY(1) $ REFRIGERANT USED MMBTU DEFINE P(3),AS,FLASH=E110,DUTY $ FUEL FIRED MMBTU DEFINE P(4),AS,COLUMN=8111,DUTY(5) $ FUEL FIRED MMBTU DEFINE P(5),AS,COLUMN=8114,DUTY(2) $ FUEL GAS PRODUCT MOLES DEFINE P(6),AS,STREAM=13,RATE $ FUEL GAS PRODUCT MOLES DEFINE P(7),AS,STREAM=9,RATE $ DRY GAS PRODUCT MOLES DEFINE P(8),AS,STREAM=4,RATE

Chapter 17.3

FLOWSHEET OPTIMIZER 856

$ LO IN DRY GAS MOLES DEFINE P(9),AS,STREAM=4,COMP=11,RATE $ PROPANE PRODUCT MOLES DEFINE P(10),AS,STREAM=16,COMP=5,RATE $ GASOLINE PRODUCT MOLES DEFINE P(11),AS,STREAM=16,COMP=6,11,RATE $ PUMP WORK HP DEFINE P(12),AS,PUMP=PUM1,WORK $ AIR COOLER MMBTU DEFINE P(13),AS,FLASH=8107,DUTY PROCEDURE ... $ $ EVALUATE FUNCTION TO MINIMIZE $ ... $ OPERATING COSTS MINUS SALES VALUE R(3) = R(1) - R(2) RETURN OPTIMIZER UID=OPT1 OBJECTIVE CALCULATOR=CAL1, RESULT(3), MINIMIZE VARY SPLITTER=FRC1, SPEC, MINI=0.7, MAXI=0.9 VARY FLASH=F1, TEMP, MINI=-20., MAXI=0.005 VARY FLASH=8103,TEMP, MINI=-20., MAXI=0.005 VARY SPLITTER=FRC0, SPEC, MINI=45000.0, MAXI=55000.0 VARY FLASH=8110, PRESSURE, MINI=260, MAXI=450 OPTPARAMETER IPRINT=ALL, CYCLES=10 RECYCLE ACCELERATE TYPE=WEGS,START=3 END In this example, there are five (5) optimization variables: 1. The lean oil split between the absorber and the deethanizer. 2. Chiller F1 outlet temperature. 3. Chiller 8103 outlet temperature. 4. The total lean oil circulation rate. 5. Flash drum 8110 pressure. The objective function is the total profit as calculated in the CALCULATOR and stored in R(3).

Chapter 17.3

FLOWSHEET OPTIMIZER 857

This page is intentionally left blank.

Chapter 17.3

FLOWSHEET OPTIMIZER 858

17.4 Recycle
Keyword Summary Unit Identification (required)
RECYCLE DATA

Recycle Acceleration (optional)

ACCELERATION TYPE=WEGSTEIN, START=2, FREQUENCY=1, WEGL=-5.0, WEGU=0.0, {STREAM=sid, sid, ...} or ACCELERATION TYPE=BROYDEN, START=2, {STREAM=sid, sid, ...}

Recycle Loop Definition (optional)

LOOP NO=idno, START=uid, END=uid, TRIAL=20, {WEGSTEIN=istart, ifreq, ql, qu or BROYDEN=istart}, TOLERANCE=0.01,-1.0,0.01,0.01

General Information
PRO/II software solves a flowsheet in a sequential fashion; that is, it calculates one unit operation at a time. The calculation sequence is determined by the method selected on the SEQUENCE statement in the General Data Category. Based on this sequence method, the PRO/II loop analyzer will evaluate the flowsheet topology and determine all recycle streams and the unit operations to be calculated in each loop. The recycle tolerances and maximum recycle trials for each recycle are automatically set. In many recycle problems, there are alternative recycle looping schemes that could be used, and in PRO/II applications, the user is allowed to impose his own loop scheme, employ acceleration techniques, and select the convergence tolerance desired. A rudimentary summary of recycle concepts in PRO/II software is given below. Refer to the PRO/II Reference Manual for an in-depth discussion of recycle handling considerations and techniques.

Mass and Energy Recycles

This is the most commonly encountered form of recycle in flow-sheeting. It involves convergence on the recycle stream rate, composition, and thermal conditions as illustrated below.

Chapter 17.4

RECYCLE 859

Figure 17.4-1 Mass and Energy Recycles For this type of a flowsheet, the user generally supplies an estimate for the composition and thermal conditions of the recycle or tear stream 4. PRO/II software may not need this, but the better the estimate, the faster the convergence. PRO/II software will solve units A, B, and C in sequence. At unit C, the recycle (stream 4) will be updated with new component flow rates and thermal conditions. PRO/II software compares every stream in the recycle loop against values stored for the previous iteration. If all component flows, temperature, and pressure are within tolerance the same in consecutive iterations, the recycle is converged and PRO/II proceeds to the next unit operation. At the users option, PRO/II software may be set to test only the tear streams for convergence. This option is given in the General Data category on the CALCULATION statement.

Thermal Recycles
This form of recycle is illustrated below. In this case, only the convergence of stream thermal conditions is involved, since the stream rate and the composition are known.

Figure 17.4-2 Thermal Recycles This type of recycle is typically found in heat exchanger networks, and depending on how the user selects the heat exchanger outlet conditions, the recycle calculation may be eliminated. There is also a special technique in PRO/II software employing reference streams, which can greatly enhance convergence in this type of applications. Refer to Section 9.3, Reference Streams, for more information.

Columns with Side strippers or Attached Heat Exchangers

PRO/II columns and attached side strippers or side rectifiers using the IO algorithms are merged into a single column for calculation purposes, essentially eliminating the recycle. See the Section 12.2 and the PRO/II Reference Manual for further information.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 17.4

values given are defaults

RECYCLE 860

For SURE columns, PRO/II software employs a special set of heuristics to take advantage of the close relationship of columns with side columns. This significantly reduces the amount of CPU required to obtain a solution. These heuristics are also used by all three column algorithms (IO, SURE, and CHEMDIST) to converge attached heat exchanger recycle loops.

Trials
By default, Recycle loops are allowed 20 recycle iterations or trials. This value may be set globally on the CALCULATIONS statement in the General Data category. It may also be set for each defined recycle loop in the Recycle Data category, as documented in this section.

Tolerances
Stream tolerances are defined in Section 5, General Data. Tolerances may be set globally in the General Data category or individually for each recycle loop. For nested recycles, always use tighter tolerances for inner loops. External calculation loops (including controllers, optimizers, as well as recycles) usually have trouble converging, unless internal loops solve with consistent response curves.

Acceleration
The default method of recycle convergence in PRO/II software is direct substitution. In this case, the assumed recycle stream composition, rate, and thermal conditions are directly replaced with the newly calculated values on each trial through the loop. The method is generally stable, but can sometimes be computationally slow and approach convergence asymptotically. When a recycle loop with asymptotic characteristics does reach solution within the given stream tolerances, it is sometimes a poor one because stream variables can, with a large number of trials, still end up a considerable distance from the converged solution. The Wegstein acceleration technique permits rapid solution of recycles with asymptotic convergence characteristics. The Wegstein has an acceleration factor, q, based on the convergence characteristics shown by previous iterations. The factor q is calculated based on stream values computed in previous iteration trials. A negative value of q results in acceleration. The more negative, the faster the acceleration, but the more likely the convergence path will be unstable. Damping of oscillating models is also possible with Wegstein, by forcing q to be between 0.0 and 1.0.

TABLE 17.4-1 WEGSTEIN ACCELERATION q 1.0 0.0 < q < 1.0 Acceleration Complete damping. Recycle streams never change. Damping. This will help converge recycles with oscillating convergence patterns.

Chapter 17.4

RECYCLE 861

TABLE 17.4-1 WEGSTEIN ACCELERATION q 0.0 -100 < q < 0.0 Direct substitution Accelerating convergence Acceleration

TABLE 17.4-2 RECOMMENDED LOWER AND UPPER LIMITS FOR THE WEGSTEIN ACCELERATION FACTOR Lower Limit, ql -50 Upper Limit, qu 0 Description Use these values if the recycle shows stable convergence characteristics. The default. This will work for most recycle problems. Use these values for problems with oscillating convergence. It may require some experimentation with different qi and qu values to arrive at the optimum result.

-5

0.5

0.5

The user may change the upper and lower bounds globally for all recycle loops on the ACCELERATION statement or individually for each loop on the LOOP statement. The Broyden acceleration technique, based on the Householder method allows for rapid, stable solution of recycle loops. See the PRO/II Reference Manual for a more in-depth discussion on the Wegstein and Broyden acceleration techniques.

Chapter 17.4

RECYCLE 862

Input Description Category Heading (required when recycle data given)

RECYCLE DATA This statement implements user control of recycle loops. It must be the first statement in this section.

Recycle Acceleration (optional)

The ACCELERATION Statement
The ACCELERATION statement applies recycle acceleration to selected streams. Any number of streams may be accelerated. ACCELERATION TYPE=WEGSTEIN, START=2, FREQUENCY=1, WEGL=-5.0, WEGU=0.0, {STREAM=sid, sid, ...} or ACCELERATION TYPE=BROYDEN, START=2, {STREAM=sid, sid, ...} TYPE This keyword specifies the acceleration technique to be used. The WEGSTEIN technique or BROYDEN method may be declared for recycle acceleration. By default, the direct replacement method is used if the ACCELERATION statement is absent. This defines the recycle trial after which acceleration is to start. The default value is 2. The maximum allowable value is 10. This is the trial interval in which to apply acceleration. A value of 1 applies acceleration to every recycle trial; a value of 2 applies acceleration to every other trial and so on. The default value is 1. These keywords set the lower and upper bounds of the acceleration factor, q. The default values are -5.0 and 0.0, respectively. The user may influence the convergence path by resetting these values. See Table 17.4-2. STREAM may be used to define the streams to accelerate. The default is to accelerate all recycle (tear) streams. Note that accelerating non-tear streams will have no effect on the convergence path.

START

FREQUENCY

WEGL, WEGU

STREAM

Chapter 17.4

RECYCLE 863

Recycle Loop Definition (optional)

The LOOP Statement
The LOOP statement allows the user to override the recycle sequence determined by PRO/II software for nested or interconnected loops, or to apply acceleration techniques to selected loops, or to specify recycle loop convergence tolerances. If any loop is defined, all loops must be defined. The LOOP statement cannot be used if the SIMSCI method is chosen on the SEQUENCE statement. LOOP NO=idno, START=uid, END=uid, TRIAL=20, {WEGSTEIN=istart, ifreq, ql, qu or BROYDEN=istart}, TOLERANCE=0.01,-1.0,0.01,0.01NO

NO

This is the user-assigned loop number. Loops must be numbered sequentially beginning with 1. The loops will be calculated in the numbered order. Since an inner loop is converged prior to calculating the complete outer loop, it should be listed before the outer loop. This is the unit ID (uid) of the first unit in the loop. Recycle loops may not begin with a controller, MVC, or optimizer. This keyword specifies the unit ID (uid) of the last unit in the loop. Recycle loops may end with a controller, MVC, or optimizer. The NO, START, and END keywords must always be given when defining loops.

START END

TRIAL

The maximum number of recycle trials is specified with this keyword. For embedded or interconnected loops, this value represents the number of trials per pass. Its default value is 20 or the value given by the CALC TRIAL entry in the General Data Category of the input stream. The presence of this keyword indicates that the Wegstein acceleration technique is to be used. As described above for the ACCELERATION statement, the four optional entries on this statement are istart, ifreq, ql, and qu, which have the same meaning as the entries for START, FREQUENCY, WEGL, and WEGU, respectively. The defaults are the values given on the ACCELERATION statement, or the ACCELERATION statement defaults. The presence of this keyword indicates that the BROYDEN acceleration method is to be used. The only optional entry on this statement is istart, which defines the recycle trial after which acceleration is to start. The default is the value given on the ACCELERATION statement, or the ACCELERATION statement default.

WEGSTEIN

BROYDEN

Chapter 17.4

RECYCLE 864

TOLERANCE

Use this keyword to define the recycle convergence tolerances a, b, c, and d for the streams present in this recycle loop. By convention, positive values are relative, and negative values are absolute. If not given, the values default to the numbers shown in Table 17.4-3 or to the values supplied by the user on the TOLERANCE STREAM entries in the General Data Category.

Table 17.4-3 Default Stream Tolerances Entry a b c d Default 0.01 -1.00 0.01 0.01 Description Relative component tolerance Absolute temperature tolerance (F) Threshold concentration Relative pressure tolerance

Examples
E17.4-1: Accelerate All Recycle Loops
RECYCLE DATA ACCELERATION TYPE=WEGS PRO/II software automatically determines the recycle loop calculation sequence. After the first trial, Wegstein acceleration is used on all tear streams for every subsequent trial. The values for the lower and upper limits of the acceleration factor default to -5.0 and 0.0, respectively.

E17.4-2: Acceleration in Stable Recycles

PRO/II software automatically determines the recycle loop calculation sequence. Wegstein acceleration is used on all tear streams for every iteration. The upper limit of the acceleration factor is the default value of 0.0, while the lower limit is -50. RECYCLE ACCE TYPE=WEGS,WEGL=-50

E17.4-3: Defining Loops

The user specified three recycle loops: the first loop starts with unit F100 and ends with unit E101 and is allowed a maximum of 20 trials; the second loop starts with unit F101 and ends with unit E201; and the third loop starts with unit E401 and ends with unit T101. Wegstein acceleration on loop 2 begins at trial 6 and is applied every 3 trials. The lower limit for q is -50, the upper limit is 0. No acceleration techniques are

Chapter 17.4

RECYCLE 865

used for loops 1 and 3. For loop 3, the component and temperature tolerances are 0.001 (relative) and -0.1 (absolute), respectively. RECYCLE LOOP NO=1, START=F100, END=E101, TRIAL=20 LOOP NO=2, START=F101, END=E201, WEGS,=6,3,-50,0 LOOP NO=3, START=E401, END=T101, TOLE=0.001, -0.1

E17.4-4: Defining Loops and Acceleration

Recycle loop 1 begins with unit MGL and ends with unit PIG. Streams 1, 10, and 3 are accelerated using the Wegstein technique beginning with the fourth trial. RECYCLE DATA ACCE TYPE=WEGS, START=4, STREAM=1,10,3 LOOP NO=1, START=MGL, END=PIG

E17.4-5: Defining Multiple Acceleration Methods

Wegstein acceleration is used on the first recycle loop, which begins at unit COL1 and ends with unit SPL1. Broyden acceleration is used for the second recycle loop beginning at unit MX1 and ending at unit PU1. The second loop is accelerated beginning at the third trial. Default values are used for both acceleration methods. RECYCLE DATA LOOP NO=1, START=COL1, END=SPL1, WEGSTEIN LOOP NO=2, START=MX1, END=PU1, BROYDEN

Chapter 17.4

RECYCLE 866

18.1 RESTART
Keyword Summary Initial Input File Header (required)
TITLE NEWFILE=fileid, CASEID=BASECASE, {SITE=text, PROBLEM=text}, {PROJECT=text, USER=text, DATE=text}

Restart Input File Header (required)

TITLE OLDFILE=fileid, {SITE=text, PROBLEM=text}, {PROJECT=text, USER=text, DATE=text}

NEWCASE Option
Only one NEWCASE section may appear in an input file. If present, NEWCASE must be the first section of RESTART data in the file.

Case Identification (required)

NEWCASE OLDCASE=caseid, NEWCASE=caseid

Calculation Options (optional)

DESCRIPTION TOLERANCE PRINT DBASE

Unit Operations for NEWCASE (required)

UNIT OPERATIONS DATA unit operations data

{ } entries are optional values given are defaults

Chapter 18.1

( ) keyword qualifiers underlined keywords are default.

RESTART 867

RESUME Option
RESUME sections may appear multiple times and in any order relative to CASESTUDY and REPORT sections.

Case Identification (required)

RESUME OLDCASE=caseid, {NEWCASE=caseid}

Calculation Options (optional)

DESCRIPTION TOLERANCE PRINT DBASE COLUMN UID=uid, {ITERATION=max}, {COMPOSITIONS=M, WT}, {KVALUE} {INTERMEDIATE=PART or ESTIMATE or ALL or ONE}, {MULTIPLE, PROPTABLES=PART or BRIEF or ALL},

CASESTUDY Option
CASESTUDY sections may appear multiple times and in any order relative to RESUME and REPORT sections. CASESTUDY is described in Section 18.2.

Case Identification (required)

CASESTUDY OLDCASE=caseid, NEWCASE=caseid

Calculation Options (optional)

DESCRIPTION TOLERANCE PRINT DBASE COLUMN UID=uid, {ITERATION=max}, {COMPOSITIONS=M, WT}, {INTERMEDIATE=PART or ESTIMATE or ALL or NONE}, {MULTIPLE, PROPTABLES=PART or BRIEF or ALL}, {KVALUE}

Chapter 18.1

RESTART 868

CHANGE

REPORT Option
REPORT sections may appear multiple times and in any order relative to CASESTUDY and RESUME sections.

Case Identification (required)

REPORT OLDCASE=caseid

Output Options (optional)

DESCRIPTION PRINT DBASE COLUMN UID=uid, {ITERATION=max}, {COMPOSITIONS=M, WT}, {MULTIPLE, PROPTABLES=PART or BRIEF or ALL}, {KVALUE}

General Information
RESTART is an executive level feature which allows access to any previously executed case for a variety of purposes. RESTART allows simple reporting of results, perhaps in different output formats. The user may interrupt program execution and later RESUME the interrupted case calculations. The CASESTUDY feature (described separately in Section 18.2) allows parametric studies of problems, while NEWCASE allows replacing unit operations in existing cases to create new cases. These features provide convenience and can save significant amounts of users time.

Input Description Input File Header

TITLE or OLDFILE=fileid, {SITE=text, PROBLEM=text}, {PROJECT=text, USER=text, DATE=text} This is the normal TITLE statement as described in Section 5, General Data. The additional entries NEWFILE, CASEID, and OLDFILE instruct PRO/II software to create, save, or retrieve the database information. NEWFILE=fileid, CASEID=BASECASE,

Chapter 18.1

RESTART 869

NEWFILE

Required on an initial run intended for restarting, NEWFILE causes PRO/II software to save the database files created by the run. If NEWFILE is not specified, database files normally are not saved, and cannot be used for restart. Using this option deletes any existing file having the same name as one generated from the specified fileid. When an initial run contains the NEWFILE option to create and save a database, this keyword identifies the first case in the run. Its argument is a string of up to 12 alphanumeric characters and may not include blanks. If not given, caseid defaults to BASECASE. This entry informs the program that a RESTART run is beginning. When OLDFILE is used, PRO/II software searches for an existing database file having a name based on the supplied fileid. If the specified file cannot be found, an error results. OLDFILE is not allowed on an initial creation run. field This optional argument identifies the database files used for data storage and retrieval. The file names used to save the database information are based on the fileid given by this entry. The actual file name(s) used will vary from computer system to computer system, but in general they will be composed of the fileid and one of several appropriate file name extensions. The number of files saved will also vary from two to six, depending upon the computer system. In some cases, such as with IBM mainframe systems, the database files must be declared in the runs Job Control Language (JCL) statements. Contact your SimSci representative for assistance.

CASEID

OLDFILE

SITE PROBLEM PROJECT USER DATE

These entries are optional. Refer to Section 5, General Data, for a complete description.

NEWCASE Option
NEWCASE OLDCASE=caseid, NEWCASE=caseid NEWCASE is the first statement in a section of input that continues calculations of an existing case. NEWCASE requires the replacement of the unit operations in the case defined by the OLDCASE keyword. When used, ALL unit operations input data must be replaced; at least one unit operation must be entered. Only one NEWCASE statement may appear in an input file. If present, NEWCASE must be the first section of RESTART data in the file. OLDCASE All stream information from the old case is copied into the new case. No unit operation data is copied. An error

Chapter 18.1

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results if the OLDCASE entry is missing, or if the caseid argument is missing or invalid. Specifying a nonexistent case generates an error message. NEWCASE This entry identifies the new case to create and store. If absent, an error results. An error also results if NEWCASE specifies an existing case in the database. caseid The case identifier.

Calculation Options (optional)

DESCRIPTION TOLERANCE PRINT DBASE The DESCRIPTION, TOLERANCE, PRINT, and DBASE statements are the same as those statements described for the General Data category of input. Refer to Section 5, General Data, for further information. Any entries given here are local overrides, valid for this case only.

Unit Operations for NEWCASE

UNIT OPERATIONS DATA unit operations data Unit operations data is allowed in a RESTART run only within a NEWCASE section of input. Any normal unit operations input is allowed. PRO/II software uses no unit operations data from the base case. Refer to Sections 10 through 17.4 for details of the unit operation entries.

RESUME Option
RESUME sections may appear multiple times and in any order relative to CASE-STUDY and REPORT sections.

Case Identification (required)

RESUME OLDCASE=caseid, {NEWCASE=caseid} RESUME is similar to NEWCASE except that it does not allow the replacement of any of the unit operations in the case defined by the OLDCASE keyword. Otherwise, RESUME is the first statement in a section of input that continues calculations of an existing case. All other statements in the RESUME section of input are optional. No changes to case topology or operating parameters are allowed. Calculations continue using any previous results as initial estimates. Previous results of the case may be overwritten, or a new case may be created.

Chapter 18.1

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Calculation Options (optional)

DESCRIPTION TOLERANCE PRINT DBASE The DESCRIPTION, TOLERANCE, PRINT, and DBASE statements are the same as those statements described for the General Data category of input. Refer to Section 5, General Data, for further information. Any entries given here are local overrides, valid for this case only. COLUMN UID=uid, {ITERATION=max}, {COMPOSITIONS=M, WT}, {INTERMEDIATE=PART or ESTIMATE or ALL or NONE}, {PROPTABLES=PART or BRIEF or ALL}, {MULTIPLE}, {KVALUE}

This optional statement applies to a single distillation column. One COLUMN statement is allowed for each distillation column in the case. It allows resetting the maximum number of iterations allowed for the column to converge. It also allows changing the options used for printing intermediate and final results for the column. UID ITERATION INTERMEDIATE COMPOSITION MULTIPLE PROPTABLES KVALUE The COLUMN uid. This entry changes the number of iterations allowed to achieve convergence. Refer to Section 12.1, Column Input, for a description of these keywords. The INTERMEDIATE entry is the same as the PRINT ITER entry in the COLUMN input.

CASESTUDY Option
CASESTUDY sections may appear multiple times and in any order relative to RESUME and REPORT sections. CASE STUDY is described in Section 18.2.

REPORT Option
REPORT sections may appear multiple times, and in any order relative to CASESTUDY and RESUME sections.

Case Identification (required)

REPORT OLDCASE=caseid This must be the first statement in a REPORT section of input. It must appear after any NEWCASE sections. All reports are processed in the order of appearance in the input file

Chapter 18.1

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and are executed as they are encountered. Any number of REPORT sections may appear in a run.

OLDCASE

Specifies individual cases to report. No calculations are performed. An error results if no caseid is supplied.

Calculation Options (optional)

DESCRIPTION PRINT DBASE The DESCRIPTION, PRINT and DBASE statements are the same as those statements described for the General Data category of input. Refer to Section 5, General Data, for further information. Any entries given here are local overrides, valid for this case only. Note that calculation time options are not available in the print option.

Examples
E18.1-1: Initial Run with REPORT Restart Initial PRO/II Run - The initial run in this example contains two case studies in
addition to its base case. The base case is named HX1. The first case study uses the base case HX1 as its starting point and creates a new case named HX2. The second case study uses case HX2 as its starting point and creates a third case named HX3. The three cases (HX1, HX2, and HX3) are saved as database file(s) DB2. TITLE NEWFILE= DB2, CASEID= HX1, PROBLEM= EXAMPLE-2 COMPONENT DATA LIBID 1, H20 / 2, CO2 / 3, N2 / 4, C1 / 5, C2 THERMO DATA METHODS SYSTEM= SRK, DENS(L)= API STREAM DATA PROP STREAM= C1, RATE= 1000, TEMP= 52, & PRESSURE= 180.3, COMP= 2, 45 / 32 / 700 / 223 PROP STREAM= 2, RATE= 2110, TEMP= 190, & PRESSURE= 83, COMP= 1, 2110 UNIT DATA FLASH UID= F1 FEED 2 PROD V= 10, L= H1 ADIA PRESSURE= 75, DUTY=22.1 HX UID= H1 HOT FEED= H1, L= H2, DP=8 COLD FEED= C1, M= C2, DP= 15 CONFIG U= 125, TPASS= 4, SPASS= 2 OPERATION CTEMP= 100

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CASESTUDY CHANGE CHANGE CASESTUDY CHANGE CHANGE CHANGE

OLDCASE= HX1, NEWCASE= HX2 FLASH= F1, PRESSURE, VALUE= 60 HX= H1, CTEMP, VALUE= 110 OLDCASE= HX2, NEWCASE= HX3 HX= H1, CTEMP, VALUE= 120 HX= H1, HDP, VALUE= 10 HX= H1, CDP, VALUE= 10

Restarted PRO/II Run - The restart run in this example prints three reports, one
report for each of the three cases (HX1, HX2, and HX3) from the database file DB2. TITLE OLDFILE= DB2, PROBLEM= R6, PROJECT= RESTART REPORT OLDCASE= HX1 REPORT OLDCASE= HX2 REPORT OLDCASE= HX3

E18.1-2: Base Case Creation and RESUME Restart Initial PRO/II Run - The initial run in this example creates a case named C01 and
saves the database file DB3. TITLE NEWFILE= DB3, CASEID= C01 COMPONENT DATA LIBID 1, H2 / 2, C1 / 3, ETHENE / 4, C2 / & 5, PROPENE / 6, C3 / 7, BUTANE / 8, HEXANE THERMO DATA METH SYST= SRK, DENS(L)= API STREAM DATA PROP STREAM= 5, TEMP= -30, PRESSURE= 445, & COMP= 2400 / 1000 / 2700 / 1900 / 180 / 85 / 40 / 13 UNIT OPERATIONS DATA COLUMN UID= C1 PARA TRAY= 15, IO= 2 FEED 5, 4 PROD OVHD= 6, 8000, BTMS= 7 COND TYPE= 1, PRESSURE= 425 PRESSURE 2, 430 / 15, 439 DUTY 1, 1 / 2, 15 SPEC STREAM= 6, RATE, value= 8000 SPEC RRATIO, value= 1.0 VARY DUTY= 1, 2 ESTI MODEL= 1, RRATIO= 1

Restarted PRO/II Run - The restart run uses case C01 from database file DB3 as
its starting point and creates a new case, C01R. The two cases (C01 and C01R) are saved as database file DB3. TITLE OLDFILE= DB3 RESUME NEWCASE= C01R, OLDCASE= C01 COLUMN UID= C1, ITERATIONS= 10

Chapter 18.1

RESTART 874

E18.1-3: Initial Run with NEWCASE Restart Initial PRO/II Run - The initial run in this example creates one case named HX1
and saves the run as database file DB2. Note that the problem has two unit operations, a flash unit and a heat exchanger. TITLE NEWFILE= DB2, CASEID= HX1, PROBLEM= EXAMPLE-2 COMPONENT DATA LIBID 1, H20 / 2, CO2 / 3, N2 / 4, C1 / 5, C2 THERMO DATA METHODS SYSTEM= SRK, DENS(L)= API STREAM DATA PROP STREAM= 1, RATE= 1000, TEMP= 52, & PRESSURE= 180.3, COMP= 2, 45 / 32 / 700 / 223 PROP STREAM= 2, RATE= 2110, TEMP= 190, & PRESSURE= 83, COMP= 1, 2110 UNIT DATA FLASH UID= F1 FEED 2 PROD V= 10, L= H1 ADIA PRESSURE= 75, DUTY=22.1 HX UID= HX1 HOT FEED= H1, L= H2, DP= 8 COLD FEED= 1, M= C2, DP= 15 CONFIG U= 125, TPASS= 4, SPASS= 2 OPERATION CTEMP= 100

Restarted PRO/II Run - The restart of this problem uses the case HX1 from
existing database file DB2 as its starting point. Note that since the NEWCASE statement is used, unit operations input is included for the flash unit and heat exchanger in the original problem. A new case, LNG1, is added to the database file. In addition, two case studies (HX2 and LNG2) are added to the database file. Finally, the original base case (HX1) is reprinted. TITLE OLDFILE= DB2, PROBLEM= R1, PROJECT= RESTART NEWCASE OLDCASE= HX1, NEWCASE= LNG1 UNIT OPS LNGHX UID= LNG1 HOT FEED= 2, L= H2, DP= 8, COLD FEED= 1, M= C2, DP= 15, NUMBER= 1, TOUT= 100 FLASH UID= F1 FEED H2 PROD V= 10, L= H1 ADIA PRESSURE= 75 DEFINE DUTY, AS, LNGHX= LNG1, DUTY (1) HX UID= HX1 HOT FEED= H1, L= H3, DP= 8 COLD FEED= 1, M= C3, DP= 15 CONFIG U= 125, TPASS= 4, SPASS= 2 OPERATION CTEMP= 100 CASESTUDY OLDCASE= HX1, NEWCASE= HX2

Chapter 18.1

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CHANGE FLASH= F1, PRESSURE, VALUE= 60 CHANGE HX= HX1, CTEMP, VALUE= 110 CASESTUDY OLDCASE= LNG1, NEWCASE= LNG2 CHANGE FLASH= F1, PRESSURE, VALUE= 60 CHANGE LNGHX= LNG1, TOUT(1), VALUE= 110 REPORT OLDCASE= HX1

Chapter 18.1

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18.2 CASE STUDY

Keyword Summary Initial Input Case Header (required)
TITLE CASEID=BASECASE, {SITE=text*12, PROBLEM=text*12}, {PROJECT=text*12, USER=text*12, DATE=text*12}

The TITLE statement must be the first statement in the input file. Follow with normal PRO/II input statements that fully define the problem flowsheet. Include sections for COMPONENT, STREAM, THERMODYNAMICS, and UNIT OPERATIONS categories of input. Optionally, you can include data for the RXDATA, PROCEDURE DATA, and RECYCLE DATA categories of input. All case study data should appear last in the input file. Refer to Table 3-1 for proper ordering of data in a normal input file. In addition, refer to the Guidelines section later in this chapter, and Section 18.1, Restart, for special considerations when case study is included in a restart file.

Starting a Case Study (required)

CASESTUDY OLDCASE=caseid*12, NEWCASE=caseid*12

Modifying Parameter Values (optional)

On a stream: CHANGE {ID= id*12}, STREAM=sid*12, <parameter>, VALUE=value, {NAME=text*40} On a unit operation: CHANGE {ID= id*12}, <unit type>=uid*12, <parameter>, VALUE=value {NAME=text*40} On a thermodynamic parameter: CHANGE {ID= id*12}, THERM=setid*12, <parameter>, VALUE=value {NAME=text*40}

{ } entries are optional values given are defaults

Chapter 18.2

( ) keyword qualifiers underlined keywords are default.

CASE STUDY 877

Performing Parametric Studies (optional)

On a stream: PARAMETER {ID=id*12}, STREAM=sid*12, <parameter>, STEPVALUE(ACTUAL, FRACTION, PERCENT)= value, {STARTVALUE(ACTUAL, FRACTION, PERCENT, RELATIVE)= value}, {CYCLES= 1, 1}, {NAME=text*40} On a unit operation: PARAMETER {ID=id*12}, <unit type>=uid*12, <parameter>, STEPVALUE(ACTUAL, FRACTION, PERCENT)= value, {STARTVALUE(ACTUAL, FRACTION, PERCENT, RELATIVE)= value}, {CYCLES= 1, 1}, {NAME=text*40} On a thermodynamic parameter: PARAMETER {ID=id*12}, THERM=setid*12, <parameter>, STEPVALUE(ACTUAL, FRACTION, PERCENT)= value, {STARTVALUE(ACTUAL, FRACTION, PERCENT, RELATIVE)= value}, {CYCLES= 1, 1}, {NAME=text*40}

Declaring Results to Report (optional)

On a stream: RESULT {ID=id*12}, STREAM=sid*12, <parameter>, {operator, <reference>}, {NAME=text*40} On a unit operation: RESULT {ID=id*12}, <unit type>=uid*12, <parameter>, {operator, <reference>}, {NAME=text*40} On a thermodynamic parameter: RESULT {ID=id*12}, THERM=setid*12, <parameter>, {operator, <reference>}, {NAME=text*40}

Calculation Options (optional)

UID=uid*12, {ITER=max}, {COMPOSITION=M, WT}, INTERMEDIATE=PART or ESTIMATE or ALL or NONE, {MULTIPLE}, PROPTABLES= PART or BRIEF or ALL, {KVALUE} TOLERANCE (optional, see Chapter 5, General Data) DESCRIPTION (optional, see Chapter 5, General Data) PRINT (optional, see Chapter 5, General Data) DBASE (optional, see Chapter 5, General Data) COLUMN

Chapter 18.2

CASE STUDY 878

General Information
Case Study is an executive level feature that allows the user to create, execute, and analyze parametric cases of a single flowsheet by selectively altering the values of flowsheet parameters and then solving the flowsheet using the new values. Any number of case studies may appear in a single input file. Each case study is based on a preexisting solved case called the old case that serves to define the initial state of the flowsheet for the case study. Using CHANGE statements, the user may differentiate the initial state of the case study from the old case. While all case studies may be based on the same old case, it is also permitted for each case study to be based on a different old case. Therefore, the user is required to identify the old case on the CASESTUDY statement of each case study. Case study does not allow replacing unit operations, streams, or thermodynamic method sets in the flowsheet. All these are fully defined by the old case. Each case study executes and solves the flowsheet at least once. Each execution of the flowsheet is called a cycle. The initial state of each case study often is referred to as the base cycle or cycle zero. When no CHANGE statements are present, the state of case study base cycle is identical to the state of the old case. CHANGE statements accept a single value that is applied to cycle zero and remains invariant for all parametric cycles in the case study. The user may employ PARAMETER statements to modify the values of flowsheet parameters and perform parametric studies within each case study. PARAMETER statements never modify the base cycle; they apply only to the parametric cycles. The current limit on the number of cycles is 3000, although memory and disk storage availability may impose a lower practical limit. By defining an incremental step value, an optional starting value, and an optional starting and ending cycle number on each PARAMETER statement, the user controls each flowsheet parameter individually in each cycle. Using RESULT statements, the user may retrieve, store, and display computed flowsheet values of interest in every cycle. Usually, RESULTs are selected to reflect and demonstrate the effect of PARAMETER statements. In general then, PARAMETER statements allow the user to control and modify independent variables (supplied by the user) that are invariant in the initial flowsheet. RESULT statements, on the other hand, identify dependent flowsheet quantities that are calculated in the course of solving the flowsheet. Chapter 10.3, Flowsheet Parameters, Table 10.3-2 A-B lists all stream parameters and Table 10.3-3 A-H lists all unit operation parameters available on PARAMETER statements. Table 10.3-4 lists all thermodynamic parameters and Table 10.3-5 lists reaction data parameters available on PARAMETER statements. For each parametric cycle, only the PARAMETER and RESULT values are saved. (CHANGE values also are reported but remain invariant.) These values are reported in the Case Study Summary section of the output report. Except for the PARAMETER and RESULT values, all flowsheet data for each cycle is discarded and permanently lost. However, complete flowsheet data is saved and reported for the base cycle. The base cycle represents the final state of the flowsheet after completion of all parametric cycle calculations. This final state then may be selected to serve as the old case upon which one or more subsequent case studies are built.

Chapter 18.2

CASE STUDY 879

The sequence of execution and a procedure for creating a case study input file are described in the Guidelines section later in this chapter.

Input Description Initial Case Header (required)

TITLE CASEID=BASECASE, SITE=text*12, PROBLEM=text*12}, {PROJECT=text*12, USER=text*12, DATE=text*12}

Every PRO/II keyword input file requires a single TITLE statement as the first statement of input data. Normally, a complete self-contained flowsheet definition, called the base case, must follow the TITLE statement. The base case is defined by following the normal input conventions of PRO/II software. Case study data may appear only after the end of all base case data. A RESTART file does not include a base case. Refer to Chapter 18.1, Restart, for a description of using case study in a restart file. CASEID (required) This entry assigns an identifier of up to 12 characters to the base case. The CASEID entry is required to identify the base case so it can be used as the basis (old case) of a subsequent case study. If CASEID appears alone with the identifier entry omitted, the base case identifier defaults to BASECASE. A RESTART input file does not define an initial base case, so CASEID should not appear on the TITLE statement of a RESTART input file, even when the RESTART file includes case studies. SITE PROBLEM PROJECT USER DATE All these entries are optional. Refer to Chapter 5, General Data, for more information.

Case Identification (required)

CASESTUDY OLDCASE=caseid*12, NEWCASE=caseid*12 CASESTUDY must be the first statement in each case study section of input data. Both the OLDCASE and NEWCASE entries are required. An unlimited number of CASESTUDY statements may appear in an input file. Refer to Table 3-1 for information about the correct ordering of data in an input file. OLDCASE This entry identifies a preexisting case upon which the new case study is built. If it is not given, or if a nonexistent case is given, an input error occurs. The caseid supplied for this entry may contain up to 12 characters (delimiters and embedded blanks are not allowed).

Chapter 18.2

CASE STUDY 880

For the first case study in an input file, the caseid of OLDCASE must refer to the base case (because the base case is the only existing case). NEWCASE This entry assigns a unique identifier to the new case. An error message results if the identifier already is used to identify a previous case, or is the same as the OLDCASE identifier.

Modifying Initial Parameter Values (optional)

CHANGE statements allow the user to create a case study that has an initial state different from the old case upon which it is based. CHANGE statements are the only case study statements that modify parameter values in the base cycle. The single value that is supplied operates as a one-time change that applies to all cycles in the case study, and remains invariant in the base cycle as well as in all parametric cycles. If no CHANGE statements are present, the state of the flowsheet in the base cycle of the case study is identical to the state of the flowsheet in the old case. There is no limit to the number of CHANGE statements allowed in each case study. Refer to the Guidelines and the Examples sections later in this section. On a stream: CHANGE {ID= id*12}, STREAM=sid*12, <parameter>, VALUE=value, {NAME=text*40} On a unit operation: CHANGE {ID= id*12}, <unit type>=uid*12, <parameter>, VALUE=value {NAME=text*40} On a thermodynamic parameter: CHANGE {ID= id*12}, THERM=setid*12, <parameter>, VALUE=value {NAME=text*40}

ID

This entry assigns a unique identifier to the CHANGE. The ID entry may contain up to 12 alphanumeric characters, with no delimiters or embedded blanks. If not supplied, PRO/II software generates a default identifier that is derived from the order in which the CHANGE statement appears in the input. While optional, it is strongly recommended that the ID entry be used to specifically assign a unique meaningful identifier to each CHANGE. The identifier must be unique among all identifiers for all CHANGE, PARAMETER and RESULT statements in all case studies in the input file.

STREAM or <unit type> or THERM

The appropriate one of these entries is required to identify the specific stream, unit operation, or thermodynamic method set containing the parameter to be manipulated. Supplying the ID is required, and must be chosen from preexisting identifiers already declared on the flowsheet.

Chapter 18.2

CASE STUDY 881

<parameter>

This entry identifies the specific parameter of a stream, unit operation, or thermodynamic method set that is to be manipulated. The syntax of this entry is discussed in Section 10.6, Vary and CHANGE Statements. Supplies a single value that is assigned to the specified parameter. The value should be entered using the same dimensional units as used to define the parameter on the original flowsheet. Once entered, this value remains invariant and applies to all parametric cycles as well as to the base cycle of the case study. The NAME entry allows the user to supply descriptive text that describes the change. The name is reported in the Case Study Summary report. The name may contain up to 40 characters of text without delimiters or embedded blanks.

VALUE

NAME

Case study CHANGE statements have access to the same flowsheet parameters as VARY statements (used within unit operations). Both are discussed together in Chapter 10.6, VARY and CHANGE Statements. Refer to the tables noted below for information on the types of CHANGEs available. If You Want to Access ... Stream CHANGEs See ... Chapter 10.3, Table 10.3-2 A-B. Since they are never modified during flowsheet calculations; CASESTUDY CHANGE statements cannot access reference streams. Unit operation CHANGEs Thermodynamic CHANGEs Chapter 10.3, Table 10.3-3 A-H Chapter 10.3, Table 10.3-4

Performing Parametric Studies (optional)

Case study controls the values of flowsheet parameters using PARAMETER statements. Each PARAMETER statement controls a single flowsheet parameter. Any number of stream, unit operation, thermodynamic method, or reaction data parameters may be modified within a case study. If no flowsheet parameters are modified, a case study would simply repeat the calculations of the base cycle. Therefore, at least one PARAMETER or CHANGE statement must be supplied. Each PARAMETER statement assigns one or more new values to a single flowsheet parameter. Only invariant flowsheet parameters may be controlled by PARAMETER statements. Usually this means that, if the user supplied an input value for a parameter in the flowsheet base case, that parameter is available to be controlled by a PARAMETER

Chapter 18.2

CASE STUDY 882

statement; otherwise it is not. If the value of a PARAMETER is changed during flowsheet calculations, a diagnostic error message is issued, but execution is not interrupted. On a stream: PARAMETER {ID=id*12}, STREAM=sid*12, <parameter>, STEPVALUE(ACTUAL, FRACTION, PERCENT)= value, {STARTVALUE(ACTUAL, FRACTION, PERCENT, RELATIVE)= value}, {CYCLES= 1, 1}, {NAME=text*40} On a unit operation: PARAMETER {ID=id*12}, <unit type>=uid*12, <parameter>, STEPVALUE(ACTUAL, FRACTION, PERCENT)= value, {STARTVALUE(ACTUAL, FRACTION, PERCENT, RELATIVE)= value}, {CYCLES= 1, 1}, {NAME=text*40} On a thermodynamic parameter: PARAMETER {ID=id*12}, THERM=setid*12, <parameter>, STEPVALUE(ACTUAL, FRACTION, PERCENT)= value, {STARTVALUE(ACTUAL, FRACTION, PERCENT, RELATIVE)= value}, {CYCLES= 1, 1}, {NAME=text*40} There is no limit to the number of PARAMETER statements allowed in each case study. Refer to the Guidelines and the Examples sections later in this section.

ID

This entry assigns a unique identifier to the PARAMETER. The id entry may contain up to 12 alphanumeric characters, excluding delimiters and embedded blanks. If not supplied, PRO/II software generates a default identifier that is derived from the order in which the PARAMETER statement appears in the input. While optional, it is strongly recommended that the ID entry be used to specifically assign a unique identifier to each PARAMETER. The identifier must be unique among all identifiers for all CHANGE, PARAMETER and RESULT statements in all case studies in the input file.

STREAM or <unit type> or THERM

The appropriate one of these entries is required to identify the specific stream, unit operation, or thermodynamic method set containing the parameter to be manipulated. Supplying the ID is required, and must be chosen from preexisting identifiers already declared on the flowsheet. This entry identifies the specific parameter of a stream, unit operation, or thermodynamic that is to be manipulated. The syntax of this entry is discussed in Section 10.6, Vary and CHANGE Statements.

<parameter>

Chapter 18.2

CASE STUDY 883

STARTVALUE

This optional entry allows the user to supply a starting value different from the parameter value found in the base cycle. This value is applied in the starting cycle of the parameter. If the STARTVALUE entry is omitted, the parameter value taken from the base cycle is used without modification. ACTUAL This is the default qualifier. In this mode, the supplied STARTVALUE directly replaces the parameter value taken from the base cycle. The supplied starting value should be entered using the input dimensional units of the parameter (if any). Supplying a value of zero results in a starting value of zero. The supplied starting value is a percentage added to the parameter value taken from the base cycle. A value greater than 100% is allowed. A value of zero results in a starting value that is identical to the parameter value taken from the base cycle. The supplied step value is a fraction added to the base cycle value. A value greater than 1.0 is allowed. A value of zero results in a starting value that is identical to the parameter value taken from the base cycle. The supplied value is added directly to the parameter value taken from the base cycle to compute the actual starting value. Enter the supplied value using the same input dimensional units as the original parameter (if any).

PERCENT

FRACTION

RELATIVE

STEPVALUE

This entry assigns an incremental value that is applied successively to the value of the parameter in each cycle after the starting cycle. Positive step values generate increasing parameter values while negative step values generate decreasing parameter values. This entry accepts one of three qualifiers, as follows: ACTUAL This is the default qualifier. In this mode, the supplied STEPVALUE is the actual value to be added directly to the starting value. The supplied step value should be entered using the input dimensional units of the parameter (if any). The supplied step value is a percentage added to the starting value. Values greater than 100% are allowed. A value of zero is not allowed because it results in no change from the starting value.

PERCENT

Chapter 18.2

CASE STUDY 884

FRACTION

The supplied step value is a fraction added to the starting value. Values greater than 1.0 are allowed. A value of zero is not allowed because it results in no change from the starting value.

CYCLES

This optional entry allows the user to supply a starting cycle and an ending cycle. If omitted, the parameter starting cycle defaults to cycle 1, and the ending cycle defaults to cycle 1. If the starting cycle is greater than 1, then the parameter value taken from the base cycle is used for calculations in all cycles prior to the starting cycle. The parameter starting value is applied in the starting cycle. The parameter step value is applied in all cycles after the starting cycle through the ending cycle. Often a case study includes additional cycles after the ending cycle of a specific parameter. In this latter situation, the parameter value taken from the base cycle is used in all subsequent cycles. The NAME entry allows the user to supply descriptive text that describes the parameter. The name is reported in the Case Study Summary report. The name may contain up to 40 characters of text with no delimiters or embedded blanks.

NAME

Case study PARAMETER statements have access to the same flowsheet parameters as VARY statements (used within unit operations). Both are discussed together in Chapter 10.6, VARY and PARAMETER Statements. Refer to the tables noted below for information on the types of PARAMETERs available. If You Want to Access ... Stream PARAMETERs See ... Chapter 10.3, Table 10.3-2 A-B. Because they are modified during flowsheet calculations, CASESTUDY PARAMETER statements cannot access reference streams. Unit operation PARAMETERs Thermodynamic PARAMETERs Chapter 10.3, Table 10.3-3 A-H Chapter 10.3, Table 10.3-4

Chapter 18.2

CASE STUDY 885

Declaring Results to Save (optional)

Case studies typically are run to investigate cause and effect relationships among various flowsheet items. While PARAMETER statements provide the means to manipulate and control independent variables (the causes), the RESULT statements provide access to calculated values (the effects) in addition to any independent parameters. Case study does not require the presence of any RESULT statements. On a stream: RESULT {ID=id*12}, STREAM=sid*12, <parameter>, {operator, <reference>}, {NAME=text*40} On a unit operation: RESULT {ID=id*12}, <unit type>=uid*12, <parameter>, {operator, <reference>}, {NAME=text*40} On a thermodynamic parameter: RESULT {ID=id*12}, THERM=setid*12, <parameter>, {operator, <reference>}, {NAME=text*40}

ID

This entry assigns a unique identifier to the RESULT. The id entry may contain up to 12 alphanumeric characters, with no delimiters or embedded blanks. If not supplied, PRO/II software generates a default identifier that is derived from the order in which the RESULT statement appears in the input. While optional, it is strongly recommended that the ID entry be used to specifically assign a unique identifier to each RESULT. The identifier must be unique among all identifiers for all CHANGE, PARAMETER and RESULT statements in all case studies in the input file.

<parameter> <reference>

These entries identify the stream, unit operation, or thermodynamic parameter(s) to be modified. Their syntax is discussed in Section 10.4, Specs, Constraints, and Objectives. An operator entry defines the mathematical operation used to apply the <reference> to the <parameter>. It is required when a <reference> is supplied; otherwise, it is not allowed. Refer to Table 10.4-1 for a description of available operators and their usage. The NAME entry allows the user to supply descriptive text that describes the parameter. The name is reported in the Case Study Summary report. The name may contain up to 40 characters of text excluding delimiters and embedded blanks.

<operator>

NAME

Chapter 18.2

CASE STUDY 886

Case study RESULT statements have access to the same flowsheet parameters as SPECIFICATION statements (used within unit operations). Refer to section 10.4, Specs, Constraints, and Objectives, for information about composing RESULT statements. Refer to the tables noted below for information on the types of RESULTs available.

If You Want to Access ... Stream RESULTs Unit operation RESULTs Thermodynamic RESULTs

See ... Chapter 10.3, Table 10.3-2 A-B Chapter 10.3, Table 10.3-3 A-H Chapter 10.3, Table 10.3-4

Calculation Options (optional)

The optional COLUMN statement allows control of the number of iterations and intermediate printout options of a distillation column in the run. One COLUMN statement is allowed for each distillation column in the case. COLUMN parameters that effect the actual converged solution (such as duties or specifications) can be manipulated using CHANGE or PARAMETER statements. COLUMN UID=uid*12, {ITER=max}, {COMPOSITION=M, WT}, INTERMEDIATE=PART or ESTIMATE or ALL or NONE, {MULTIPLE}, PROPTABLES= PART or BRIEF or ALL, {KVALUE} The COLUMN unit operation identifier (assigned in the base case). This entry changes the number of iterations allowed to achieve convergence. Refer to Section 12.1, Column Input, for a description of these keywords. The INTERMEDIATE entry is the same as the PRINT ITER entry in the COLUMN input.

UID ITERATION INTERMEDIATE COMPOSITION MULTIPLE PROPTABLES KVALUE

General Data Category Statements

TOLERANCE DESCRIPTION PRINT DBASE These statements override statements given in the General Data Category and apply only to the case study in which they appear. See Section 5, General Data, for a description of the input data.

Chapter 18.2

CASE STUDY 887

Guidelines
PRO/II software supports case studies in both normal and restart runs. All Case Study categories appear at the end of the PRO/II input file following all unit operations and recycle data. Case Studies execute in the order of their appearance in the input file. Refer to Table 3.1 for information about properly ordering data in an input file. A case in PRO/II software is a data set that defines one state of a flowsheet for a fixed set of operating conditions. All cases in the database share these attributes: A fixed slate of components. A fixed slate of thermodynamic methods. A fixed slate of unit operations and associated streams All cases reside in a single set of database files.

A case study in PRO/II software operates on a single case by permutating flowsheet variables according to the instructions supplied on PARAMETER statements. Typically, the case study, cycles to obtain a series of solutions to the flowsheet. The total number of cycles in a case study is determined from the number of cycles supplied on the PARAMETER statements. The overall sequence of events in a case study is: Make a copy of the declared old case. One complete copy of the flowsheet is created within the database files for each case study. After the copy operation, any CHANGE statements present are applied. This becomes the base cycle (cycle zero) of the case study. Cycle as many times as necessary to complete the case study. Cycles are performed in place; that is, each subsequent cycle overwrites existing case data as necessary. This greatly conserves storage requirements, but it also means complete flowsheet data is available only for the base cycle (cycle zero). The only data saved from the parametric cycles (if any) are the values of flowsheet parameters declared on CHANGE, PARAMETER and RESULT statements. Each cycle in a case study includes the following steps: 1. 2. 3. Apply current values to all flowsheet parameters according to the directions embodied on all PARAMETER statements. Execute and solve the entire flowsheet. Selectively save calculated flowsheet data according to the instructions in the RESULT statements.

Each case study begins with a CASESTUDY statement. The case study includes all statements that follow until either (a) another CASESTUDY statement appears to begin a new case study, or (b) end of file is reached. Except for the OLDCASE entry on the CASESTUDY statement, each case study constitutes a separate section of input independent of the other sections. Input in each case study is local, and applies only to that case study. Case studies may all refer to one common old case, or each may use a different old case. (Ultimately, however, all cases trace back to the single base case.) In addition, each case study is capable of controlling the options used to print results for that case.

Chapter 18.2

CASE STUDY 888

Each CASESTUDY statement must have an OLDCASE entry to identify a pre- existing case on which to build new case studies. Each CASESTUDY statement also must have a NEWCASE entry that uniquely identifies the case. The TOLERANCE, DESCRIPTION, PRINT, and DBASE statements available in case studies are taken from the General Data category. They provide global defaults for options not specifically defined in each case study. For example, a case study that does not include a PRINT statement uses the print options given in the old case, and if missing from that case, from the General Data category of the original base case.

Creating a Case Study

In general, the procedure for creating a case study input file is as follows: 1. The original input file must begin with a TITLE statement that includes the CASEID entry. The TITLE statement must be followed immediately by the definition of a complete flowsheet, called the base case. The base case is defined in the normal manner. The CASEID entry identifies the base case so it may be used as the old case of subsequent case studies. If case studies are to be executed in subsequent restart runs, it is necessary to include a NEWFILE entry on the TITLE statement. See section 18.1, Restart, for a complete description. Any number of case studies may be appended to the end of the base case file. Each case study must begin with a CASESTUDY statement that includes an OLDCASE and a NEWCASE entry. The OLDCASE=caseid entry identifies the case that will be copied to create the new case. The NEWCASE=caseid entry identifies the newly created case that will store the flowsheet after any CHANGE statements are applied (thus creating the base cycle (cycle zero)). Upon completion of execution, it will store and report complete results for the base cycle. Additionally, it will store and report the results of all parametric cycles. The first case study must refer to the base case on its OLDCASE entry, since the base case is the only preexisting case. A second subsequent case study then could refer to either the base case or the first case study in its OLDCASE entry. Any number of case studies may appear in an input file, even in restart runs. When case studies appear in a restart file, the TITLE statement must include an OLDFILE entry as described in section 18.1, Restart. Within each case study, use CHANGE statements to make one-time modifications that are applied in the base cycle. These values remain invariant through all subsequent parametric cycles of the case study. Use PARAMETER statements to perform parametric studies. Each PARAMETER statement permutates a single flowsheet parameter. Retrieve and report any desired flowsheet data by using RESULT statements.

2.

3.

4.

5.

6. 7.

Chapter 18.2

CASE STUDY 889

Using the PARAMETER Statement

Understanding the operation of the PARAMETER statement is the key to successfully creating effective parametric case studies. The CYCLES, STARTVALUE, and STEPVALUE entries are the keys that unlock the power of the PARAMETER statement. The CYCLES entry tells PRO/II software when to begin and when to stop permutating a flowsheet parameter. It specifies the range of cycles in which the PARAMETER statement manipulates the flowsheet parameter. While a case study always begins calculations at the base cycle, the earliest available starting cycle on a PARAMETER statement is cycle 1. This means the PARAMETER statement cannot affect the flowsheet in the base cycle (use CHANGE statements to control values in the base cycle). Users may delay the start of permutations by specifying a starting cycle greater than 1. In all cycles prior to the specified starting cycle, the parameter value remains constant at its base cycle value. Similarly, specifying an ending cycle tells PRO/II software when to stop permutating the parameter. This allows the user to stop permutating the parameter before the last cycle in the case study. For cycles after the specified ending cycle, the flowsheet parameter reverts to its base cycle value. The STARTVALUE entry is extremely flexible, allowing the user to replace, modify, or directly use the parameter value retrieved from the base cycle. Use the STARTVALUE entry to specify the value of the parameter in its starting cycle. If this entry is omitted, the parameter value from the base cycle is used in the starting cycle. (Use the CYCLES entry to declare the starting and ending cycles.) The (default) ACTUAL qualifier indicates the supplied starting value directly replaces the parameter value retrieved from the base cycle. The PERCENT, FRACTION, and RELATIVE qualifiers all use the value retrieved from the base cycle, but modify it according to the formulae in Table 18.2-1:

Table 18.2-1: Examples of Using STARTVALUE

Base Cycle Value (Pn,0) 27 27 27 27 27 27 27 27 Supplied STARTVALUE (Pn*) not supplied 30 -3 25 not supplied 30 -3 25 Actual Starting Value (Pstart) Used in Starting Cycle Pn,sv = Pn* 27(defaulted to Pn,0) 30 -3 25 Pn,sv = Pn,0 + (Pn,0 * Pn*/ 100.0) 27 = 27 + ( 27 * 0.0 / 100.0) 35.10 = 27 + ( 27 * 30 / 100.0) 26.19 = 27 + ( 27 * -3 / 100.0 ) 33.75 = 27 + ( 27 * 25 / 100.0 )

Qualifier ACTUAL (default)

PERCENT

Chapter 18.2

CASE STUDY 890

FRACTION 27 27 27 27 RELATIVE 27 27 27 27 not supplied 30 -3 2.5 not supplied 0.30 -0.03 2.5

Pn,sv = Pn,0 + (Pn,0 * Pn*) 27.00 = 27 + ( 27 * 0.00 ) 35.10 = 27 + ( 27 * 0.30 ) 26.19 = 27 + ( 27 * -0.03 ) 94.50 = 27 + ( 27 * 2.5 ) Pn,sv = Pn,0 + Pn* 27.00 = 27 57.00 = 27 24.00 = 27 29.50 = 27 + 0 + 30 + ( -3 ) + 25

Negative values supplied for STARTVALUE are permitted.

Supplying a STEPVALUE enables users to perform parametric studies within a single case study. The STEPVALUE entry controls the manner in which the parameter is perturbated after the starting cycle. Qualifiers provide flexibility in defining the STEPVALUE by modifying the significance of the supplied value. These qualifiers and their effects are illustrated in Table 18.2-2.

Table 18.2-2 Examples of Supplying STEPVALUE Qualifier Actual Starting Value (Pn,sv) 10 Supplied STEPVALU E (Vns) 5 -5 15 5 -5 150 0.5 -0.5 1.5 Actual StepValue Used in Each Cycle (Vvstep) Vnstep = Vns 5 -5 15 Vnstep = Pn,sv * Vns / 100.0) 0.5 = 10 * 5 / 100.0 -0.5 = 10 * -5 / 100.0 15.0 = 10 * 150 / 100.0 Vnstep = Pn,sv * Vns 5.0 = 10 * 0.5 -5.0 = 10 * -0.5 15.0 = 10 * 1.5

ACTUAL (default)

PERCENT

10

FRACTION

10

Negative values supplied for STEPVALUE are permitted. A STEPVALUE of zero causes the parameter to remain invariant at its starting value in all cycles within the declared range of cycles.

Chapter 18.2

CASE STUDY 891

Step values may be positive (resulting in increasing values of the parameter) or negative (resulting in decreasing values of the parameter). Enter a STEPVALUE to change the parameter value in each cycle after its starting cycle. If no STEPVALUE is specified, the parameter remains at its starting value. This may be desirable in some instances, since it allows the STARTVALUE to remain in effect as a constant over the specified range of cycles. The STEPVALUE has no effect when the parameter has only a single cycle (i.e., when the start and ending cycles are the same). The final application of the step value occurs in the declared ending cycle. When the case study includes cycles after the declared ending cycle of the parameter, the parameter reverts to the value it had in the base cycle and remains constant at that value in all subsequent cycles. The step value is applied to the actual starting value (see above) incrementally in each cycle (after the starting cycle until the ending cycle) according to the following formula:

Pn ,i =Pn , sv + Vnstep (i incs)

where: Pn,i is the value of parameter n in cycle i Pn,sv is the starting value of parameter n ( in the starting cycle) Vnstep is the step value entered for the parameter n i is the current cycle number incs is the starting cycle of parameter n Several typical situations using various starting values, step values, and cycle declarations are illustrated in Table 18.2-3. Table 18.2-3 Examples of Using Cycles Cycle Zero Value (P0) 10 Supplied START VALUE missing Actual Starting Value (Pstart) 10 Step Value (Vs) 5 1 10 15 15 5 1 10 missing 10 5 1 3 1 1 Start Cycle (Cs) End Cycle (CE) Cycle (Ci) i= 0 1 2 0 1 2 0 1 2 3 4 Parameter Actual Value in each cycle i (Pi ) 10 = P0 10 = P1 = Pstart 10 = P2 = P0 10 = P0 15 = P1 = Pstart 10 = P2 = P0 10 = P0 10 = P1 = Pstart = P0 15 = P2 = Pstart +Vs 20 = P3 = P2 + Vs 10 = P4 = P0

Chapter 18.2

CASE STUDY 892

10

15

15

5 1 3

0 1 2 3 4 0 1 2 3 4 5 0 1 2 3

10 = P0 15 = P1 = Pstart 20 = P2 = Pstart + Vs 25 = P3 = P2 + Vs 10 = P4 = P0 10 = P0 10 = P1 = P0 15 = P2 = Pstart 20 = P3 = Pstart + Vs 25 = P4 = P3 + Vs 10 = P5 = P0 15 = P0 20 = P1 = Pstart 10 = P2 = Pstart + Vs 15 = P3 = P0

10

15

15

5 2 4

15

20

20

-10 1 2

Using the RESULT Statement

The purpose of RESULT statements is selectively access, store, and report values of interest an extremely wide variety of flowsheet data. This data frequently is calculated (or dependent) data that is selected to reflect the effects of the case study PARAMETER and CHANGE statements. Complete data is retained for the base cycle of each case study. However, only data specified on CHANGE, PARAMETER, or RESULT statements is retained from each parametric cycle; all other flowsheet data is permanently discarded. RESULT statements in no way affect the values of flowsheet parameters. They do not affect execution, convergence, or solution of the flowsheet in any manner. A wide variety of flowsheet data, including invariant (constant) data, is accessible. Because the RESULT statement supports both a primary and a reference parameter, a RESULT may define a function that returns a computed result that is not actually stored in the flowsheet data base. A comprehensive discussion of the syntax used to construct RESULT statements is presented in Section 10.4, Specs, Constraints, and Objectives.

Chapter 18.2

CASE STUDY 893

Example
E18.2-1: Flash Case Study Example
This problem illustrates the flexibility of the PARAMETER and RESULT statements. It consists of a base case and one case study. The base case has two unit operations, both flash units. Because no CASEID entry appears on the TITLE statement, the case ID defaults to BASECASE. TITLE PROBLEM=CASE, PROJECT=CSFLSH, USER=SIMSCI, DIME LIQV=GAL, PRESSURE=PSIG PRINT INPUT=ALL, STREAMS=PART COMPONENT DATA LIBID 1, WATER / 2, ETOH / 3, METHANE / 4, ETHANE / & 5, PROPANE / 6, IBUTANE / 7, BUTANE / 8, IPENTANE / & 9, PENTANE / 10, HEXANE / 11, HEPTANE THERMO DATA METH SYSTEM=PR, DENS(L)=LK, TRANS=LIBR STREAM DATA PROP STRM=3, TEMP=20.0000, PRESSURE= 600.0000, & COMP= 1, 2000.0000 / 2, 211.9103 / 3, 1957.0222 / & 4, 205.7485 / 5, 152.43610 / 6, 26.5223 / & 7, 65.3680 / 8, 18.4852 / 9, 21.9679 / & 10, 11.2519 / 11, 8.3050 UNIT OPERATIONS DATA FLASH UID=F1 FEED 3 PROD V=V1, L=L1 ADIA TEMP=20 FLASH UID=F2 FEED 3 PROD V=V2, L=L2 ADIA PRESSURE=600 CASESTUDY OLDCASE=BASECASE, NEWCASE=NC1 PARAM ID=F1Temp, FLASH=F1, TEMP, STARTVAL(RELATIVE)=-3, & STEP=1.0, CYCLES=1,6 & NAME= Temperature-of-Flash-Drum-F1 PARAM ID=F2PRESSURE, FLASH=F2, & PRESSURE, STARTVAL=610, STEP=-5, & CYCLES=2,6, NAME=Pressure-of-Flash-Drum-F2 RESULT FLASH=F1, PRESSURE, ID=F1Pres, & NAME=Pressure-of-Flash-Drum-F2 RESULT FLASH=F2, TEMP, ID=F2temp, & NAME=Temperature-of-Flash-Drum-F2 RESULT FLASH=F2, PRESSURE, MINUS, FLASH=F1, PRESSURE, & NAME=Pressure-Diff-Between-F2-and-F1, ID=F2F1Pres RESULT FLASH=F2, TEMP, MINUS, FLASH=F1, TEMP, & NAME=Temperature-Diff-Between-F2-and-F1, ID=F2F1Temp

Chapter 18.2

CASE STUDY 894

Output Results
Results of this case study appear in a Case Study summary, as shown below:

Values of Manipulated PARAMETERS CYCLE Base 1 2 3 4 5 6 F1TEMP F 20.0000 17.0000 18.0000 19.0000 20.0000 210000 22.0000 F2PRES PSIG 600.0000 600.0000 610.0000 605.0000 600.0000 595.0000 590.0000

Values of Declared RESULTS CYCLE Base 1 2 3 4 5 6 F1PRES PSIG 600.0000 513.0203 541.1418 570.1367 599.9925 630.7104 662.2852 F2TEMP F 20.0000 20.0000 20.3287 20.1649 20.0002 19.8347 19.6684 F2F1PRES PSIG .0000 86.9797 68.8582 34.8633 7.51004E-03 -35.7104 -72.2852 F2F1TEMP F .0000 3.0001 2.3287 1.1649 2.32064E-04 -1.1653 -2.3316

Chapter 18.2

CASE STUDY 895

This page intentionally is left blank

Chapter 18.2

CASE STUDY 896

18.3 Interactive Execution

Interactive execution enables the user to actively control the calculation of a flowsheet even while executing from keywords as opposed to the Provision GUI. The user can view results, change key process variables, recalculate selected units or redirect the calculation flow interactively. Once an input is created, two modes of execution are available: batch (default) or interactive. Under batch execution, calculations proceed uninterrupted to the completion of the defined flowsheet or until a unit or recycle loop fails to converge. At this time calculations are terminated and the program is exited. Under this mode, the user has no control over calculations during program execution. The interactive execution mode is menu driven, and operates similarly on mainframe computers, workstations and microcomputers. The menu system is entirely self-explanatory. Once interactive execution has been activated and the menu system turned on, this documentation should only be required for occasional reference. Interactive execution may be requested by including an INTERACTIVE statement in the General Data section of input (see Section 5), or activated during a run initiated under batch execution by pressing the interrupt key after the calculation phase of the program execution has been entered. The interrupt key is ignored if pressed during input processing or output generation. The interrupt key is different for different computer versions of PRO/II software. Table 18.3-1 tabulates the interrupt key for some computer installations. If your computer is not listed here, call your SimSci representative for more information.

Table 18.3-1 Interrupt Key for Different Computers Intel (MS-DOS) VAX (VMS) Most workstations (UNIX) <Esc> ^C <Esc>

Note that, as of this writing, the interactive feature is not accessible through interrupt keys on IBM mainframe installations. Instead, invoke the interactive feature through the command file. Interactive execution does not begin until input checking is complete. If input errors are detected, the interactive mode will not be entered and PRO/II software will be exited. If no input errors are found, program execution will pause and the program will prompt the user for an interactive command. At this point the user may issue any command from Table 18.3-2.

IBM is a registered trademark of international Business Machines. VAX and VMS are trademarks of Digital Equipment Corporation. UNIX is a registered trademark. Chapter 18.3 INTERACTIVE EXECUTION 897

Example:
ENTER COMMAND } SET MENU (User response in bold) ENTER... SEt - SET GLOBAL OPTIONS/DEFAULTS CLear - CLEAR GLOBAL OPTIONS/DEFAULTS (CAncel) SHo - SHOW GLOBAL OPTION/DEFAULT SETTINGS LIst - LIST FLOWSHEET INFORMATION VIew - VIEW DATA (DIsplay) CHange - CHANGE DATA WHere - DISPLAY CURRENT LOCATION GOto - BRANCH TO SPECIFIC UNIT (NExt) RUn - CONTINUE EXECUTION (COntinue) STep - EXECUTE NEXT OPERATION ONLY QUit - TERMINATE EXECUTION (EXit) ENTER COMMAND } SET ENTER... MEnu - SET MENU DISPLAY OPTION LOg - SET LOG FILE OPTION BEll - SET BELL OPTION DEfault - SET DEFAULT STREAM OR UNIT BReak - SET BREAKPOINTS ENTER ITEM TO SET (Q TO ABORT COMMAND) SET} LOG In this example, the command SET MENU is entered; this results in a menu of the interactive commands followed by a prompt for the next command. With the menu on, the command SET is entered alone. Since SET requires an additional option, a menu of the available options is printed. The option LOG is entered which causes the interactive dialogue to be recorded to a file for later review. The LOG option is recommended whenever interactive is used.

HELP may be entered at any time to get the menu associated with the current position in the command. For example: ENTER COMMAND } HELP (lists the main menu shown above) ENTER COMMAND } SET ENTER ITEM TO SET (Q TO ABORT) } HELP (lists the available SET items: MENU, LOG, BELL, BREAK ...) Commands and command options may be abbreviated to the first two characters shown in capitals in the above menu and in Table 18.3-2.

Chapter 18.3

INTERACTIVE EXECUTION 898

For example, the following are equivalent: ENTER COMMAND ENTER COMMAND ENTER COMMAND } LIST UNIT } LI UN } LIST UN

CHANGE and VIEW items may be abbreviated to the beginning characters which uniquely define the item in the list. However, using the first four characters is always sufficient to uniquely define an item. Unit and stream ids may not be abbreviated. Commands may be issued on a single command line, or each option may be input individually on separate lines, or a combination of both may be used. When the commands are entered on separate lines, the prompt echoes the command options entered thus far. For example: } SET BREAK UNIT F1 } SET } SE BR UN ENTER ITEM TO SET ENTER UNIT ID SET } BREAK SE BR UN } F1 ENTER BREAKPOINT LOCATION SET BREAK } UNIT ENTER UNIT ID SET BREAK UNIT } F1 If the menu is turned on (via SET MENU), a list of the available options is displayed prior to each prompt, for example: ENTER COMMAND } SET BREAK ENTER... FAilure- SET BREAK ON UNIT OR LOOP FAILURE AT - SET BREAK AT (BEfore) UNIT OR LOOP AFter - SET BREAK AFTER UNIT OR LOOP ENTER BREAKPOINT LOCATION (Q TO ABORT COMMAND) SET BREAK} AFTER ENTER ... UNit - SET BREAK AT UNIT LOop - SET BREAK AT LOOP UNIT OR LOOP (Q TO ABORT COMMAND) SET BREAK AFTER } UNIT ENTER UNIT ID, OR # FOLLOWED BY UNIT NUMBER (Q TO ABORT COMMAND) SET BREAK UNIT } #3 In the above example, the AT entry is assumed if bypassed with a UNIT or LOOP entry. When entering a UNIT, STREAM or LOOP ID, the alphanumeric ID assigned during input may be used or the internal sequence number associated with the unit, stream, or loop may be input by preceding the number with a # sign. In the example above, a breakpoint is set at the third unit in the flowsheet. Note that the relationship between the IDs and the internal numbers may be obtained by using the LIST command. A Q may be entered to abort a command. For example:

Chapter 18.3

INTERACTIVE EXECUTION 899

ENTER COMMAND ENTER COMMAND } SET } SET BREAK Q ENTER ITEM TO SET (Q TO ABORT) ENTER COMMAND SET } Q } ENTER COMMAND } When prompted for a YES/NO response, the default will appear in parentheses. Pressing <RETURN> without an entry uses the default. ENTER COMMAND } QUIT DO YOU WISH TO TERMINATE THE RUN (NO) } <RETURN> (interpreted as NO) The SET DEFAULT command may be used to define a default stream or unit. For commands which require a stream id or unit uid, the default id or uid will be used if omitted. For example: ENTER COMMAND ENTER COMMAND } SET DEFAULT UNIT F1 } SET DEFAULT STREAM 1 ENTER COMMAND ENTER COMMAND (change stream 1 } VIEW (displays unit F1) } CHANGE TEMP 100 temperature)

VIEW and CHANGE Flowsheet Data

Certain unit and stream data may be displayed or modified using the interactive VIEW (or DISPLAY) and CHANGE commands. VIEW displays information available for the default stream or unit or a defined stream or unit. In general, all flowsheet parameters available as <references> for SPECIFICATION and DEFINE statements are also available to the VIEW command. These parameters may be listed on-line via the following commands: ENTER COMMAND }VI UNIT U1 HELP (Writes to screen all parameters in unit U1 that are available for VIEWing.) ENTER COMMAND }VI STREAM S1 HELP (Writes to screen all parameters in STREAM S1 that are available for VIEWing.) Refer to Table 10.3-2 A-B for all available stream property <references> available to the VIEW command. Refer to Table 10.3-3 A-H for all available unit operation <references> available to the VIEW command. The following are some examples of VIEW command usage: ENTER COMMAND (display default properties for the default } VIEW stream or unit defined with the SET command) DEFAULT

Chapter 18.3

INTERACTIVE EXECUTION 900

ENTER COMMAND } VI ST 1 (display properties for stream 1) ENTER COMMAND (display default properties for internal } VI UNIT #1 unit number 1) ENTER COMMAND (display only temperature and pressure } VI UN F100 TEMP PRESSURE for unit F100) ENTER COMMAND } VI UN #10 SUMMARY (display column summary for internal unit number 10)

In addition to the type of unit, the items that may be viewed for a particular unit depend on the options used when defining the unit input. For example, after-cooler items (ACDP, ACTEMP and ACQ) may only be viewed if an after cooler is defined in the compressor input. A list of the items available for a particular unit may be obtained using the HELP command option: In general, all flowsheet parameters accessible to controller VARY statements may be modified using the CHANGE command. Note, however, that units that are actually varied by a controller would conflict with the CHANGE statement and are not accessible. Parameters to be CHANGEd must be entries defined during input. For example, the work for a compressor may only be changed if defined in the original input. The list of the items available for a particular unit may be obtained using the HELP option or by activating the command menu: ENTER COMMAND }CH UNIT U1 HELP (Writes to screen all parameters in unit U1 that are available to CHANGE.) ENTER COMMAND }CH STREAM S1 HELP (Writes to screen all parameters in STREAM S1 that are available to CHANGE.) ENTER COMMAND } VI UN #1 (View current parameter values for flash #1.) UNIT 1, 1KD TYPE FLASH DRUM FEEDS 1 PRODUCTS 1KDL 1KDV 1KDW TEMPERATURE, F (TEMP) 100.00 PRESSURE, PSIA (PRES) 10.00 PRESSURE DROP, PSI 90.00 DUTY, MM BTU/HR 5.78 ENTER COMMAND } Property names given in parentheses may be changed. In this example, the temperature (TEMP) and pressure (PRESSURE) of the unit may be changed. Refer to Table 10.3-2 A-B for all stream property parameters available to the CHANGE command. Refer to Table 10.3-3 A-H for all available unit operation parameters available to the CHANGE command.

Chapter 18.3

INTERACTIVE EXECUTION 901

Changes made to stream conditions (TEMP, PRESSURE, LFRAC/VFRAC or COMP) cause the stream to be automatically flashed at the new set of conditions and displayed. However, units affected by a stream change or changes made to unit items will not cause the affected units to be recalculated automatically. If a change is made in a stream or unit upstream from the current flowsheet position, it is left up to the user to redirect the calculation to the unit using the GOTO command. Neglecting to do this or improper use of the 'GOTO' command can result in a solution with heat and material imbalances around one or more units. The CHANGE command is very similar in format to the VIEW command except that both a change item and value must be supplied: ENTER COMMAND } CHANGE WORK 10 (Change the work to 10 for the default unit. Note that the unit must be a compressor or expander)

ENTER COMMAND (Change temperature of stream 1 to 100. The stream } CH ST 1 will be flashed automatically at this temperature ENTER ITEM TO CHANGE... and the existing pressure.) } TEMP ENTER VALUE (Q TO ABORT) } 100 ENTER COMMAND (change the temperature and pressure of internal } CH UN #1 TEMP -10 PRESSURE 14.7 unit 1 to -10 and 14.7) When changing values, input dimensional units must be used. These may be displayed using VIEW (as shown above) or omitting the value: ENTER COMMAND } CHANGE UNIT C100 TEMP ENTER TEMPERATURE IN F (Q TO ABORT) } 100 To run, GOTO the unit or loop (if necessary) from which execution should begin. Then simply enter RUN. In the following example, execution is to begin at unit #1, which is the only unit in the flowsheet. ENTER COMMAND } GOTO UNIT #1 ENTER COMMAND }RUN UNIT 1 BEGINS - 1KD UNIT 1 SOLVED *** PROBLEM SOLUTION REACHED *** RUN COMPLETED - CASE SOLVED ENTER COMMAND } Once the flow sheet is solved, an appropriate GOTO command must be issued before another RUN command will be accepted.

Chapter 18.3

INTERACTIVE EXECUTION 902

Table 18.3-2 Interactive Commands Special Functions

The interrupt key. (see Table 18.3-1) Pressing the interrupt key causes PRO/II application to enter the interactive mode after completion of the current unit or column iteration. This function is active only during the calculation phase of the program (i.e., it is ignored during the input and output phase).

SEt, CLear, SHow

SEt MEnu CLear MEnu Set Log FUlI Set Log PArt CLear Log SEt BEll CLear Bell SEt BReak FAilure SEt BReak UNit uid SEt BReak LOop id SEt BReak AFter UNit uid SEt BReak AFter LOop id CLear BReak FAilure CLear BReak UNit uid CLear BReak LOop id CLear BReak AFter UNit uid CLear BReak AFter LOop id CLear BReak All SEt DEfault STream id SEt DEfault UNit uid CLear Default SHow SHow Break Displays a menu of options.

PART logs interactive dialogue to a file. FULL requests that the unit execution also appear in the log. Sounds a bell each time the interactive mode is entered. Sets and clears breakpoints. Break- points are the points in the flowsheet where the interactive mode is entered. UNIT and LOOP breakpoints are taken as before the defined unit or loop executes, unless AFTER is specified. FAILURE defines the breakpoint at a unit or loop which fails to converge.

Defines the stream or unit used in the VIEW and CHANGE commands when a stream id or unit uid is not explicitly defined on the command line. Displays the status of all SET parameters. Displays all break points.

LIst
LIst STream LIst UNit LIst SEquence

As requested, list all streams, units, or the calculation sequence with recycle loops. Streams and units are listed with their internal numbers, ids, and names. SEQUENCE shows all units and loops in the order calculated as well as the current position in the unit calculation sequence.

Chapter 18.3

INTERACTIVE EXECUTION 903

Table 18.3-2 Interactive Commands View

All stream parameters that may be viewed are given as <references> in Table 10.32 A-B. All unit operation parameters that may be viewed are given as <references> in Table 10.3-3 A-H. VIew UNit uid HElp List the items that may be viewed for defined unit uid. View the default stream or unit defined with the SET DEFAULT command, or for the defined unit uid or stream id. View specific items for the default unit or the defined unit uid.

VIew VIew STream id VIew UNit uid VIew item VIew UNit uid item

CHange
All stream parameters that may be changed are listed in Table 10.3-2 A-B. All unit operation parameters that may be changed are listed in Table 10.3-3 A-H. CHange STream id HElp CHange UNit uid HElp CHange item value CHange STream id item value CHange UNit uiditem value List the items that may be changed for the defined unit uid or stream id. Change the value of one or more items for the default unit or stream, or for the defined unit uid or stream id.

GOto
GOto UNit uid GOto LOop id Execution Commands WHere RUn STep STep n Displays the current location in the execution sequence. Continue execution until the next breakpoint, or until the interrupt key is pressed. Execute next unit, loop begin or loop end. Execute next n units. A loop begin or loop end counts as one unit. Sets execution pointer at this unit or loop. When the next RUN or STEP command is issued, execution will begin at the unit uid or at the beginning of the defined loop id.

Chapter 18.3

INTERACTIVE EXECUTION 904

CHANGE Stream Considerations

When a stream at pressure P1 and temperature T1 is changed to temperature T2, The stream will be flashed at P1, T2 and the results displayed automatically. If, instead of temperature, the pressure is changed to P2, the stream will be flashed at P2, T1 and the results displayed automatically. When the liquid or vapor fraction of a stream is changed, it is possible to give a new pressure or temperature (but not both) on the same command line. For example: ENTER COMMAND } CH STREAM S1 VFRAC 0.7 PRESSURE 100 If neither are given, PRO/II software prompts the user to fix either the existing pressure or temperature to establish the second degree of freedom in the thermodynamic state. When component flows are changed, the resulting molar flows will change by that amount. The new composition is flashed at the existing pressure and temperature. For example: ENTER COMMAND } CHANGE STREAM COMP 1 30 3 40 Q changes the flow rate of component 1 to 30 moles, component 3 to 40 moles, and reflashes the stream at the new composition and existing pressure and temperature. All other component flows remain the same. To normalize new composition to a fixed rate (say to 2100 moles), simply change the rate: ENTER COMMAND } CHANGE STREAM RATE 2100

CHANGE Column Considerations

Merged Columns
For the IO algorithm, PRO/II software merges side strippers and side rectifiers to the end of the main column. When accessing the merged column data, either the column uid, side column uid's, or the internal unit number for the merged unit may be used. When it is necessary to change a side column tray pressure or estimate, specification, or heatercooler duty, the tray number or idno used to identify the particular item to change is determined by adding the side column trays or dines sequentially to the column. For example, to change the pressure on tray 1 of the second side stripper, add 1 + the number of trays in the first side stripper + the number of trays in the column. Therefore, if the column has 21 trays and the first side stripper has 2 trays, tray 1 of the second side stripper will be identified as tray 24 (1 + 2 + 21). If the column has 4 specifications, the first side stripper specification will have an id of 5.

Chapter 18.3

INTERACTIVE EXECUTION 905

Change Specifications
Column specifications may be supplied in the keyword file as active (on a SPEC statement) or inactive (on a SPEC(CHANGE) statement). To interactively view the current list of active and inactive specifications on column T101 enter: ENTER COMMAND } VIEW UNIT T101 SPECS To change a value on third specification listed, enter: ENTER COMMAND } CHANGE UNIT T101 SPEC 3 VALUE 105 or } CHANGE UNIT T101 SPEC 3 105 (VALUE is default) To swap an active specification with an inactive one, use the TO entry. For example, to make specification 3 inactive and specification 1 active: ENTER COMMAND } CHANGE UNIT T101 SPEC 3 TO 1 To change a duty, it is necessary to include the duty idno before the actual value. For example: ENTER COMMAND } CHANGE UNIT T101 DUTY 1 -5.3 To adjust the current column pressure profile, or temperature, vapor or liquid profile estimates, the tray number must be given with each data point. Trays not given will be determined through linear interpolation. In the following example, the pressure profile is changed, and the temperature and vapor profile estimates are changed.

ENTER COMMAND } CHANGE UNIT T101 PRESSURE 1 200 2 205 10 215 Q ENTER COMMAND } CHANGE UNIT T101 TEMP 1 100 3 120 10 200 Q ENTER COMMAND } CHANGE UNIT T101 VAPOR 2 4220 6 4440 7 3900 10 3700 Q9M Changes are applied to the current profile as opposed to the original values or estimates. A Q must be used to indicate that no more entries are to be supplied. If omitted, a prompt will be presented requesting additional values. Note that when temperature or pressure points are supplied one point at a time, no interpolation takes place. In the following example, tray 2 pressure remains unchanged. ENTER COMMAND } CHANGE UNIT T101 PRESSURE 1 200 Q ENTER COMMAND } CHANGE UNIT T101 PRESSURE 3 210 Q

Chapter 18.3

INTERACTIVE EXECUTION 906

19 BATCH PROCESSING
Overview
Batch processing involves changes in the amounts of energy and material over time. This contrasts with the basic steady-state paradigm, in which these flows remain constant throughout the course of a simulation. By employing the concept of accumulators, changes due to batch processing may be converted into comparable steady-state flows. This allows PRO/II software to properly integrate batch processing units directly in steadystate flow sheets. PRO/II software supports several batch unit operations. Each is described in a separate chapter of this section. Table 19-1 is a quick reference to information for each utility

described in this section. Table 19-1: General Unit Operations Keyword Identifier Brief Description Chapter 19.1 DEPRESSURING UNIT
19.2 BATCH DISTILLATION 19. 3 BATCHFRAC ALGORITHM

DEPRESSURE The Depressuring unit models pressure letdown in a vented vessel. BADISTILL PRO/IIs robust batch distillation model. BATCHFRAC is a proprietary batch distillation model available in PRO/II software through licensing from KochGlitsch, LP.

BATCHFRAC

Each batch processing unit operation is described in a separate chapter of this section. The information supplied in Section 10, Unit Operations generally applies to all the models described in this section.

Chapter 19

BATCH PROCESSING 907

This page intentionally is left blank.

Chapter 19

BATCH PROCESSING 908

19.1 DEPRESSURING UNIT

Keyword Summary Unit Identification (required)
DEPRESSURE UID=uid, {NAME=text}

Feeds and Products (required)

FEED MAKEUP sid, {sid, . . .} sid

PRODUCT sid, {sid, . . .}

Configuration (required)
Choose one of the following forms: Vessel volume specified, initial holdup computed by default.
VESSEL VOLUME(unit)=value, {WEIGHT(unit)=value and CP(unit)=value}

Vessel volume and initial liquid holdup specified.

VESSEL VOLUME(unit)=value, {HOLDUP}(basis,unit)=value, {WEIGHT(unit)=value and CP(unit)=value}

Spherical vessel specified.

VESSEL SPHERICAL, DIAMETER(unit)=value, {VOLFACTOR= 1.0}, {LIQHEIGHT(unit)=value}, {WEIGHT (unit)=value and CP(unit)=value}

Horizontal vessel specified.

VESSEL HORIZONTAL(unit)=value, DIAMETER(unit)=value, {VOLFACTOR=1.0}, {LIQHEIGHT(unit)=value}, {WEIGHT(unit)=value and CP(unit)=value}

Vertical vessel specified.

VESSEL VERTICAL(unit)=value, DIAMETER(unit)=value, {VOLFACTOR=1. 0}, {LIQHEIGHT(unit)=value}, {WEIGHT (unit)=value and CP(unit)=value}

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 19.1

values given are defaults

DEPRESSURING UNIT 909

Calculation Options (required)

The OPERATION statement is required. The RELIEFVALVE, HEAT, and PRINT statements are optional.
OPERATION PFINAL(unit)=value, FINALTIME(unit )=value or DTIME(unit)=value, {STEPTIME(unit )=value, ISENTROPIC(basis)=value}, {RELIEFTIME (unit)=0.0 or PRELIEF(unit)=value}, {VTOL=0.0001, XOPTION=STOP, MAXSTEPS=100} {POPT=SEMI or RIGOROUS, CSTEP= TOTAL or VAPOR or CHOOSE, CSIZE=0.04}

RELIEFVALVE MODEL=SUPERSONIC, CONSTANT=value, or MODEL=SUBSONIC, PBACK(unit)=value, CONSTANT=value, or MODEL=CONSTANT, CONC=value, or MODEL=USER, PBACK(unit)=value, CV =value, CF=1.0, HEAT MODEL=USER, DATA=C1 , C2 , C3 , C4 , C5 , C6 , {QFAC=1.0} or MODEL=API2000 or APISCALE or RP520 or RPSCALE, {QFAC=1.0}, IWAREA(unit)=value, {AFAC=1.0} or MODEL=ISOTHERMAL, or MODEL=BLOWDOWN, HTAREA(unit)=value, {HTCFAC=1.0, DATA= C1 , C2 , C3 , C4 , C5 , or MODEL=BLOWDOWN, HTC(unit)=value, HTAREA(unit)=value, {DATA= C1 , C2 , C3 , C4 , C5 }, or MODEL=BLOWDOWN, HTCVAP(unit)=value, HTCLIQ(unit)=value, HTAREA(unit)=value, {DATA= C1 , C2 , C3 , C4 , C5 } or MODEL=FIRERELIEF, DATA= C1 , C2 , C3 , IWAREA(unit)=value, {QFAC=1.0, AFAC=1.0}, PRINT COMPOSITION=ALL, {WTOPT}, {RELIEF or DELPRESSURE(unit)=value or DELTIME(unit)=value} {TEMP, PRESSURE, COMB}

PLOT

Chapter 19.1

DEPRESSURING UNIT 910

Alternative Definition of Parameters (optional)

DEFINE or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>} <param> AS <unit type>=uid, <param>, {<op>, <ref>}

Valid <param> entries are listed in Table 14.5-2.

Thermodynamic Set Selection (optional)

METHOD SET=setid

General Information
The DEPRESSURING unit determines the time-pressure-temperature relationships when depressuring a vessel through a relief or control valve. The phase of the contents may be vapor or a liquid-vapor mixture. Calculation options include procedures from API standard 2000, API recommended practice 520, and others. Refer to the PRO/II Reference Manual for a detailed description of these methods. The model employs an incremental approach using discrete time steps. Calculations occur during normal flowsheet convergence. The user can specify product streams from the unit. These product streams correspond to the vent gas stream at the specified output steps. The first product is already the initial vent gas; the second product is the relief condition vent gas if a relief condition is specified or the first output time step. The output time steps are determined by the PRINT DELPRES or PRINT DELTIME entries or default to each time step if no print option is entered. The user may furnish valve flow characteristics for use by one of several models provided. Options allow definition of a makeup flow rate and an external heat flow. Models of horizontal, vertical, or spherical vessels are allowed. Results include component flow rates for the total vessel mixture, residual liquid, vapor, vent gas, and cumulative vent gas. Vent rate, heat input, temperature, and pressure for each incremental time step also appear. The combined feed streams are mixed adiabatically and are used to initialize the depressuring unit. Because the liquid holdup in a vessel is usually different from the liquid fraction in the feed stream, the user should specify the initial liquid holdup. If the HOLDUP or LIQHEIGHT is specified, the composition of the liquid phase will be set to the composition of the liquid phase of the feed and the composition of the vapor phase will be set to the feed vapor composition. When the feed is all liquid and HOLDUP or LIQHEIGHT is specified, the initial temperature is set to the bubble temperature of the feed stream at the feed

Chapter 19.1

DEPRESSURING UNIT 911

stream pressure. The vapor composition will be calculated from the bubble point equilibrium composition. When no HOLDUP or LIQHEIGHT is specified, the initial holdup is the liquid fraction of the feed stream at the feed stream temperature and pressure. This option should be used with care. An error results if the feed stream is all vapor when HOLDUP or LIQHEIGHT is specified. Another error occurs when the vessel is completely filled with liquid at the initial conditions. To resolve this situation, the user should specify an initial holdup slightly less than the vessel volume.

Input Description Unit Identification (required)

DEPRESSURE UID=uid, {NAME=text}

This must be the first statement of each DEPRESSURING unit.

Feeds (required)
FEED MAKEUP sid, {sid, . . .} sid

FEED

The combined feed streams define the initial composition of the vessel contents. It may be vapor or mixed liquid and vapor. Some vapor must be present before depressuring begins. Optionally allows specification of a stream that serves as a constant-rate makeup feed. Flow always begins at time zero, regardless of when depressuring begins.

MAKEUP

Products (optional)
PRODUCT sid, {sid, . . .}

PRODUCT

The vent gas product at the specified DELPRES or DELTIME time steps. The unit will create as many products as are entered or are calculated, whichever is the lesser of the two.

Chapter 19.1

DEPRESSURING UNIT 912

Configuration (required)
VESSEL VOLUME(unit)=value, {HOLDUP(basis, unit)=value}, {WEIGHT(unit)=value and CP(unit)=value} SPHERICAL, DIAMETER(unit)=value, HORIZONTAL(unit)=value, DIAMETER(unit)=value, VERTICAL(unit)=value, DIAMETER(unit)=value, {LIQHEIGHT(unit)=value} or HOLDUP(basis,unit)=value}, {WEIGHT (unit)=value and CP(unit)=value} VOLFACTOR=1.0

or VESSEL or VESSEL or VESSEL and

The VESSEL statement defines the configuration of the depressuring unit. It is required.

VOLUME HOLDUP

The total vessel volume. The intial quantity of holdup liquid, allowed only when vessel VOLUME is entered. By default, the HOLDUP is saturated liquid of feed composition at initial conditions. The remaining vessel volume contains vapor in equilibrium with this liquid. HOLDUP may be on a mole (M), weight (WT), or actual volume (V) basis. Moles are the default. Either mole or weight basis allows a weight unit, while volume basis allows a liquid volume unit. The volume is the actual liquid volume at the initial conditions.

SPHERICAL or HORIZONTAL or VERTICAL

These keywords are alternatives to the VOLUME entry. The HORIZONTAL and VERTICAL vessels are cylinders with elliptical end caps. The argument to the HORIZONTAL keyword is the tangent to tangent length. The argument to the VERTICAL keyword is the tangent to tangent height. There are no default values. Total vessel volume is computed from these dimensions. Required with SPHERICAL, HORIZONTAL, or VERTICAL to define the diameter of the vessel. There is no default value.

DIAMETER

Chapter 19.1

DEPRESSURING UNIT 913

Figure 19.1-1 Vessel Dimensions

LIQHEIGHT

The height of the holdup liquid in a SPHERICAL, HORIZONTAL, or VERTICAL vessel. Holdup volume is computed from LIQHEIGHT and the volume of the vessel. Default is the same as described for the HOLDUP entry. Total weight of the vessel material of construction. CP is the specific heat of the vessel, defined as: CP = (energy) / (weight unit * temperature unit). WEIGHT and CP must appear together. The overall heat balance includes the vessel heat capacity only when these entries appear. Both are required for the BLOWDOWN model on the HEAT statement; otherwise, they are optional. An optional factor that corrects vessel volume for pipes, fittings and the end plates in SPHERICAL, HORIZONTAL, or VERTICAL vessels. By default, VOLFAC = 1.0. It applies in the relationship: corrected volume = VOLFAC * vessel volume.

WEIGHT and CP

VOLFAC

Calculation Options (optional)

OPERATION PFINAL(upres)=value, FINALTIME(utime )=value or DTIME(utime)=value, {STEPTIME(utime)=value, ISENTROPIC(basis)=value}, {RELIEFTIME (utime)=0.0 or PRELIEF(upres)=value}, {VTOL=0.0001, XOPTION=STOP, MAXSTEPS=100} {POPT=SEMI or RIGOROUS, CSTEP= TOTAL or VAPOR or CHOOSE, CSIZE=0.04}

Chapter 19.1

DEPRESSURING UNIT 914

This statement requires PFINAL, DEPRESTIME, or FINALTIME to define final depressured conditions. DEPRESTIME and FINALTIME are mutually exclusive. All other entries are optional. PFINAL The final vessel pressure. Calculations stop when this pressure is reached, or when DTIME, FINALTIME or MAXSTEPS is reached. This is the total amount of time allowed for depressuring to occur, measured from the relief time, when depressuring begins. If pressure relief begins without delay, DTIME and FINAL TIME are equivalent. When used with PFINAL, calculations stop upon reaching either PFINAL, DTIME, or MAXSTEPS, whichever comes first. The elapsed time from the start of an upset to the end of simulation. It is mutually exclusive with DTIME. When used with PFINAL, calculations stop after reaching either PFINAL, FINALTIME, or MAXSTEPS, whichever comes first. The optional calculation time step. Smaller steps improve accuracy, but increase computation time. The default is set with the CSTEP and CSIZE entries. The isentropic efficiency of expansion. Its use triggers isentropic calculations. This option applies only to gas systems which perform work while expanding. Selecting MODEL=BLOW on the HEAT statement sets ISEN = 1.0. For all other models, the default value is ISEN=0.0, signifying isoenthalpic expansion of the vessel fluid. Entering ISEN with no argument value defaults to ISEN=1.0. The elapsed time from the start of an upset until the depressuring relief valve opens. It is an alternative to using PRELIEF. By default, RELIEFTIME=0.0. The pressure at which the relief valve opens. PRELIEF excludes the use of RELIEFTIME. By default, PRELIEF is set to the feed pressure in any of the following cases: Both PRELIEF and RELIEFTIME are missing, or no HEAT statement, or MODEL=BLOW, or MODEL=CONSTANT on the HEAT statement. The relative tolerance used to converge the volume of the vessel contents at each time step. The default value is 0.0001.

DTIME

or FINALTIME

STEPTIME

ISENTROPIC

RELIEFTIME

or PRELIEF

VTOL

Chapter 19.1

DEPRESSURING UNIT 915

XOPTION

This option allows control of error handling. An error occurs whenever current pressure exceeds relief pressure by a factor of 1.5, or vessel pressure begins to rise after falling. STOP All calculations stop. This is the default. CONTINUE Calculations continue. Errors often indicate the valve rate is too low, resulting in unrealistic answers and long computing times.

MAXSTEPS

The maximum number of steps allowed in a depressuring simulation, measured from the start of the simulation. The default value is 100. This option allows control of the liquid and gas property calculations in the BLOWDOWN model. The default is SEMI; the program will not recalculate the fluid transport properties if the temperature change is less than 0.1 K during the pressure-temperature iterative calculations. The alternative option, RIGOROUS, recalculates the fluid properties at every temperature iteration. This option allows the user to specify whether the default time step is calculated from the total fluid, the vapor holdup, or the smaller of the two. The options are: TOTAL VAPOR CHOOSE Use the total fluid. This is the default. Use the vapor holdup. Use the smaller of the above options.

POPT

CSTEP

If the user selects TOTAL, the STEPTIME will be reduced if the valve rate times the STEPTIME is larger than the vapor holdup. The default step time is calculated from

STEPTIME = CSIZE (massfluid / vapor ) valverate

CSIZE The amount of fluid or vapor let out during a default step time. The default is 0.04 for the TOTAL option, and 0.50 for the VAPOR option.

Chapter 19.1

DEPRESSURING UNIT 916

Relief Valve Configuration (required)

RELIEFVALVE MODEL=SUPERSONIC, CONSTANT=value, or MODEL=SUBSONIC, PBACK(unit)=value, CONSTANT=value, or MODEL=CONSTANT, CONC=value, or MODEL=USER, PBACK(unit)=value, CV =value, CF=1.0,

The RELIEFVALVE statement defines the flow characteristics of the relief valve. Models are listed in Table 19.1-1. MODEL CONSTANT Allows selection of the method for calculating valve flow characteristics. The SUPERSONIC model is the default. The valve constant for any of the supersonic or subsonic model. It must account for the dimensional units of all other terms in the valve rate equation, and has dimensions of 0.5 (weight/time) / (pressure * weight/ volume) . If not entered for the supersonic or subsonic model, an error will be issued. The valve constant for the CONSTANT relief valve model. The units are weight rate ( weight / time). THE CONC entry is required when using the CONSTANT valve model. The back pressure on the valve. It is required when MODEL=SUBSONIC or MODEL=USER. A default of zero is used with other valve models. For MODEL=USER, CV is the control valve coefficient and must be entered. The critical flow factor. It is dimensionless and defaults to 1.0.

CONC

PBACK

CV CF

Table 19.1-1 Valve Rate Models

MODEL SUPERSONIC SUBSONIC CONSTANT USER Valve rate (weight/time) = CONSTANT * (P * v)
0.5 0.5

CONSTANT * ((P-PBACK) * v) CONC A * Cr * Cv * Yf * (P * v)

0.5

where: P = Absolute (upstream) pressure in the vessel v = Vapor density, in units of weight/volume. A = A constant with dimensional units of

Chapter 19.1

DEPRESSURING UNIT 917

Table 19.1-1 Valve Rate Models

weight * volume pressure * time 2

38.84

In standard dimensional units used in PRO/II software, the value for A is:

lb * ft 3 psia * hr 2

(English)
1

kg * m 3 16.601 kg / cm 2 * hr 2 kg * m 3 1.6752 kPa * hr 2

1 2

(Metric)

(SI)

Cr = A dimensionless critical flow factor, where critical flow occurs when 2 PBACK>0.5 * CF * P. Typical value range between 0.8 and 0.9. A dimensionless control valve coefficient, normally defined as Cv = the number of gallons of water per minute that passes through a given flow restriction with a pressure drop of one psi. Yf = A dimensionless critical flow check factor, where: 3 0.5 YF = Y - 0.148 Y , and Y = (1.63 * [(P - PBACK)] )/CF If Y is greater than 1.5, YF is set equal to 1.0.

Chapter 19.1

DEPRESSURING UNIT 918

External Heat Models (optional)

HEAT MODEL=USER, DATA=C1 , C2 , C3 , C4 , C5 , C6, QFAC=1.0 or MODEL=API2000 or APISCALE or RP520 or RPSCALE, (IWAREA(unit)=value,} QFAC=1.0, AFAC=1.0 or MODEL=ISOTHERMAL, or MODEL=BLOWDOWN, HTAREA(unit)=value, {HTCFAC=1.0, DATA= C1 , C2 , C3 , C4 , C5 or MODEL=BLOWDOWN, HTC(unit)=value, HTAREA(unit)=value, {DATA= C1 , C2 , C3 , C4 , C5 }, or MODEL=BLOWDOWN, HTCVAP(unit)=value, HTCLIQ(unit)=value, HTAREA(unit)=value, {DATA= C1 , C2 , C3 , C4 , C5 } or MODEL=FIRERELIEF, DATA= C1 , C2 , C3 , (IWAREA(unit)=value,} QFAC=1.0, AFAC=1.0

The HEAT statement defines heat flow into the vessel between the vessel and an external source or sink. Positive heat values represent heat flow into the vessel. Table 19.1-2 lists the available models. When vapor is present at initial conditions, depressuring may proceed without application of heat or use of the HEAT statement. MODEL= USER is the default. Refer to the PRO/II Reference Manual for a more detailed discussion. MODEL Required to select the model for heat input. Table 19.1-2 lists the various models. Refer to the PRO/II Reference Manual for a description of these methods. When MODEL=USER, BLOWDOWN, or FIRERELIEF, the DATA entry allows input of required constants for the equations in Table 19.1-2. Missing values default to zero. MODEL= USER allows entering C1 through C6. Omitting or entering zero for selected terms allows the USER option to model a variety of equation forms. For BLOWDOWN, C1 through C5 may be entered. As with the USER option, omitting or entering zero for selected terms allows modeling a variety of equation forms. The FIRERELIEF model allows only C1, C2, and C3, all of which must be non-zero to obtain a non-zero heat rate. The dimensional units of these constants must result in a computed heat with dimensions of millions of energy units per time, in problem units.

DATA

Chapter 19.1

DEPRESSURING UNIT 919

IWAREA

The initial wetted area as required for the API 2000, APISCALE, RP520, RPSCALE, or fire relief methods. The default requires dimensions of ft2 for English units and m2 for metric or SI units. IWAREA is invalid when LIQHEIGHT appears on the VESSEL statement. A dimensionless area scaling factor used with the API2000, APISCALE, RP520, RPSCALE, or the FIRERELIEF model. AFAC should be used only when also supplying IWAREA. Refer to Table 19.1-2. The current wetted area used in those models is: CWAREA = AFAC * IWAREA * (Vs / Vi) or CWAREA = IWAREA when AFAC is not supplied.

AFAC

QFAC

A dimensionless factor for scaling vessel heat input. The calculated heat input is multiplied by this factor. Any value greater than zero is allowed. By default, QFAC = 1.0.

HTAREA

The heat transfer area required by the gas blowdown model. The area is calculated if the vessel geometry is input. A dimensionless factor for scaling the calculated heat transfer coefficient when MODEL=BLOW. If used, HTCoverall = HTCcalc * HTCFAC, where: HTCcalc is the calculated HTC, and HTCoverall is the value used in the calculations. The default is HTCFAC=1.0. HTCFAC is not allowed when HTC or HTCLIQ and HTCVAP are used.

HTCFAC

or HTC or HTCVAP and HTCLIQ

Allowed only for HEAT MODEL=BLOWDOWN, HTC is a constant value for the overall heat transfer coefficient. HTCVAP is the heat transfer coefficient for the vapor phase. HTCLIQ is the heat transfer coefficient for the liquid phase. If none of these options are used, the heat transfer coefficient is computed. Using both HTCVAP and HTCLIQ in place of HTC results in an overall heat transfer coefficient computed from:

HTC =

( HTCVAP * vapor area) + ( HTCLIQ * liquid area) HTAREA

Chapter 19.1

DEPRESSURING UNIT 920

Table 19.1-2 Heat Flow Models MODEL= USER (default) API2000 DESCRIPTION OF METHOD User-defined heat transfer defined by: 4 Q = C1 + C2 time + C3 (C4 - Tv) + C5 (Vs / Vi) + C6*Tv** The API 2000 method, defined by: Q(BTU/hr) = A (CWAREA) , A 20000 199200 963400 21000 CWAREA (FT2 ) 20 - 200 201 - 1000 1001 - 2800 > 2800
B

where:

B 1.000 0.566 0.338 0.820

This formula applies to uninsulated vessels above ground level. APISCALE The API2000 method, but with scaling: Q(Btu/hr) = A (CWAREA) * (Vs / Vi) RP520 The API RP520 method, defined by: Q(Btu/hr) = 21000 0.82 (CWAREA) This formula applies to uninsulated vessels above ground level. RPSCALE The API RP520, but with scaling: 0.82 Q(Btu/hr) = 21000 (CWAREA) *(Vs / Vi) Hold temperature constant at its initial value, and use feed pressure as relief pressure. The blowdown option. The external heat input is defined by QEXT = (C1 + C2*time + C3*(C4 - Tv) + C5*(Vs/Vi)) The internal heat transfer from the vessel to the fluid is defined by: QINT = HTCVAP*vapor area*DT + HTCLIQ*liquid area*DT where DT = Tv - Tfluid The fluid is assumed to do work as it expands and depressures. The default isoentropic efficiency is 1.0. The change in fluid enthalpy is defined as:
B

ISOTHERMAL BLOWDOWN

Chapter 19.1

DEPRESSURING UNIT 921

Table 19.1-2 Heat Flow Models MODEL= DESCRIPTION OF METHOD ISEN*DHISEN + QINT*TSTEP Where: DHISEN is the change in enthalpy for an isoentropic flash from P1 to P2 over the time step TSTEP. The change in the vessel wall temperature is calculated from

(QEXT QINT TSTEP (Vessel weight Vessel heat capacity)

FIRERELIEF The fire relief method, described by: Q = C1*C2*(CWAREA
C3

where: C1 C6 Constants defined using the DATA entry. Q Duty in millions of energy units per time unit. CWAREA The current wetted area defined as: CWAREA = IWAREA * AFAC * (Vs / Vi) IWAREA The input value of area, converted to square feet. The volume of the liquid fluid inside the vessel at the current Vs time step. The volume of the liquid inside the vessel at initial conditions. Vi The vessel temperature in the current time step. Tv The fluid temperature in the current time step. Tfluid

Chapter 19.1

DEPRESSURING UNIT 922

Print Options (optional)

PRINT COMPOSITION=ALL, {WTOPT}, {RELIEF or DELPRESSURE(unit)=value or DELTIME(unit)=value}

The PRINT statement is optional. It allows control of intermediate and final printed results. WTOPT This entry prints selected data on a weight basis. Without it, all results are reported on a mole basis. WTOPT reports only total weight when COMPOSITION=NONE. Controls printing of component compositions. The default is COMPOSITION=ALL. Options include: ALL PART Report component compositions at all steps. Report component compositions only at initial, final, and (if applicable) relief conditions. Suppress all reports of component compositions.

COMPOSITION

NONE RELIEF or DELPRESSURE or DELTIME

Reports only initial, final, and relief conditions. Defines pressure interval used to report intermediate results. Defines a time interval used to report intermediate results. The default uses calculation time step (STEPTIME) when none of these entries is supplied.

PLOT

{TEMP, PRESSURE, COMB}

The PLOT statement, and each entry on it is optional. It allows for control of the plot results. TEMP PRESSURE COMB This entry will generate a plot of the temperature profile against time. This entry will generate a plot of the pressure profile against time. This entry will generate a plot of both the temperature and pressure profiles against time on the same plot.

Chapter 19.1

DEPRESSURING UNIT 923

Alternative Definition of Parameters (optional)

DEFINE <param> AS <unit type>=uid, <param>, {<op>, <ref>} or DEFINE <param> AS STREAM=sid, <param>, {<op>, <ref>}

Valid <param> entries are listed in Table 19.1-3. Multiple DEFINE statements are allowed. Refer to Section 10.5 for a description of the DEFINE feature.

Table 19.1-3 Entries Allowed On Define Statements Input Statement OPERATION RELIEFVALVE HEAT VESSEL Valid <param> Entries PFINAL, PRELIEF, FINALTIME, RELIEFTIME, DTIME, TSTEP, ISENTROPIC CONSTANT, PBACK, CV, CF IWAREA, HTAREA, HTC, HTCFAC, HTCVAP, HTCLIQ, DATA(C1-C5), QFAC, AFAC HOLDUP, VOLFAC, LIQHEIGHT, VOLUME, DIAM, WEIGHT, CP, HORIZONTAL, VERTICAL

Thermodynamic Set Selection (optional)

METHOD SET=setid

The METHODS statement allows selection of one thermodynamic method set when two or more sets appear in the problem. Refer to Section 10.2 for information about defining and selecting thermodynamic sets.

Chapter 19.1

DEPRESSURING UNIT 924

Examples
E19.1-1: Set the initial charge volume at 10.02 cubic meters of stream 20 in a vessel having a volume of 64.52 cubic meters. Start depressuring at a 98 psia, and continue for 0.4 hours using a calculation step of 1.0 minute. Model the heat input using the API RP520 equation with an initial wetted area of 16.98 square feet. Model the relief valve with the default supersonic flow correlation with a constant of 669.2. Report intermediate results every 0.05 hours, including plots of vessel fluid temperature and pressure profiles on a single, combined plot. DEPRESSURE UID=1, NAME=V-230 FEED 20 VESSEL VOLUME(M3)=64.52, CHARGE(LV,M3)=10.02 OPER FINALTIME(HR)=0.4, PRELIEF(PSIA)=98 & STEPTIME(MIN)=1 RELIEFVALVE CONSTANT=669.2 HEAT MODEL=RP520, IWAREA(FT2)=16.98 PRINT DELTIME(HR)=0.05 PLOT COMB

Chapter 19.1

DEPRESSURING UNIT 925

E19.1-2: A routine blowdown requires depressuring a vessel to 5 psig. Since no holdup is specified, assume a sufficient volume of feed to fill the vessel at the feed temperature and pressure, which correspond to the relief conditions. Use the default time interval for calculations, printouts, and plots. Report the vent quantity of each component in weight units and moles. Print separate plots of vessel fluid temperature and pressure, as well as a combined plot.

DEPRESSURE UID=2, NAME=BLOWDOWN FEED 1 VESSEL VOLUME(M3)=597 OPERATION PFINAL(PSIG)=5 RELIEFVALVE MODEL=SUPERSONIC, CONSTANT=2900 PRINT WTOPT PLOT TEMP, PRESSURE, COMB

Chapter 19.1

DEPRESSURING UNIT 926

19.2 BATCH
DISTILLATION
Keyword Summary Unit Identification (required)
BATDISTILL UID = uid, {NAME = text}

Column and Calculation Parameters (required)

PARAMETER COLTRAY = value or STAGE = value,* {EBALINTERVAL (utime) = value} (value 0 or greater) (value 2 or greater)

Calculation Method Selection (optional)

INTEGRATION (semi-implicit trapezoidal method) {STEPSIZE(utime) = value}, (default 0.05h) {MSTEPSIZE(utime) =value,} (default 0.10h) {TOLERANCE(upct) = 0.1} (TOLER as a percent) LSODA (Livermore Solver) {TOLERANCE(upct) = 0.1} (TOLER as a percent) SIT

or

Batch Cycle Time Definition (optional, may be required in a flowsheet

with a feed originating from another unit)
CYCLE TIME(utime) = value

Feeds (required)
FEED sid, sid, ...

Products (optional) (required if prodsid is referenced in the operation policy.

HEEL and ACCUMULATOR are assigned sid's if not supplied here.) PRODUCT L = prodsid/prodsid/..., OVHD=prodsid, HEEL = prodsid, ACCUMULATOR = prodsid

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 19.2

values given are defaults

BATCH DISTILLATION 927

Condenser Type and Specification (optional)

CONDENSER TYPE = BUBB or MIXED or DTBB or PART Of TFIX, * TEMP(utemp) = value, (for MIXED and TFIX condenser only) or DT(utemp) = value (for DTBB condensers only) U(uhtco)= value, AREA(uarea)=value (Real values) {CMETHOD= methodID } (coolant side Thermo) {TOLERANCE = 0.0005} (Real Value) {TPASS=value, SPASS=value} (Integer values) or {FT=value} (Real value, range 0.0001 1.0) EQUILIBRIUM CONPHASE=VLE or VLLE CONMETHOD=setid VLLECHECK= OFF or ON

Reboiler Specification (optional)

REBOILER U(uhtco)=value, and AREA(uarea)=value, (required real values) {HMETHOD= methodID, TOLERANCE = 0.0005}

(Heating MediaThermo)
(Real Value)

Pressure Profile (required)

PRESSURE(upres) or PSPEC PCON (upres)=value, {PTOP(upres) = value,} * {PPOT (upres) = value or DPCOL(upres) = value or DPSTAGE (upres) = value} stageno, value/..

Stage Liquid Holdup Specification (required)

HOLDUP(basis, uwt, uliqvol) stageno, value/... HCOND (basis, uwt, uliqvol) = value or LHOLD(basis, uwt, uliqvol) = value or L1CHOLD(basis, uwt, uliqvol) = value, and L2CHOLD(basis, uwt, uliqvol) = value or HLDSPEC HCOND(basis, uwt, uliqvol) = value, (M, Wt, LV basis) or LHOLD(basis, uwt, uliqvol) = value or L1CHOLD(basis, uwt, uliqvol) = value, and L2CHOLD(basis, uwt, uliqvol) = value {HTRAY(basis, uwt, uliqvol) = value} (constant value for each tray) { } entries are optional values given are defaults
Chapter 19.2

(M, Wt, LV basis)

( ) keyword qualifiers underlined keywords are default.

BATCH DISTILLATION 928

General Stop Criteria (one statement required, multiple allowed}

STOP or or AMOUNT(basis, uwt, uliqvol) = {cnoi, cnoj} value / ..., and IN = POT or ACCU {/ option / }, {APPROACH= EITHER or ABOVE or BELOW, {/ option / },} {GOTO=psegid / ...} or PURITY (FRACTION, basis) = cnoi, {cnoj,} value / ..., or PERCENT or PPM and IN = POT or INSTDIST or ACCU {/ option / }, {APPROACH= EITHER or ABOVE or BELOW, {/ option / },} {GOTO=psegid / ...} or TEMPERATURE(utemp) = value,* and IN = POT or TOPV {/ option / }, {APPROACH= EITHER or ABOVE or BELOW, {/ option / },} {GOTO=psegid / ...} MAXTIME(utime) = value ) CHGFRAC(basis) = 0.1, (stillpot charge fraction, range 0.0 1.0) {GOTO=pseg/...}

Liquid Density Calculation (optional)

DENSCALC RIGOROUS

or SHORTCUT, {TREF(utemp) = 25.0}

(default = 25C)

Thermodynamic Set Selection (optional)

METHOD SET = setid {, stageno/... }

Output Report Options (optional)

Snapshot Specifications
SNAPSHOT PLOTDATA PSEG = policyID, {TYPE = ENDPOINT or AVERAGE} STARTTIME(utime)=time, FREQUENCY(utime)=time ENDTIME(utime)=time,

General Output Options (optional, multiple statements allowed)

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 19.2 values given are defaults

BATCH DISTILLATION 929

Types of printed output are History, Snapshots at times, and Profiles in time.
PRINT HISTORY = NONE or EVEN or ALL, *

Snapshots: OVERALL(basis) COLUMN(basis) TRAYCOMP(basis) Profiles:

(default is no profile output)

Output: Modifiers:

LRATE(basis) VRATE(basis) TEMPERATURE LFRACTION(basis) (STAGE spec. required) VFRACTION(basis) (STAGE spec. required) MBALANCE (default: no components) CONTROLLER (if COMP is omitted, default prints all components on all stages) COMP = cnoi{cnoj } { / cnok, {cnom } /...} STAGE = stageno {,steno} { /... }

(print only specified policy segments. (default: at start and end of all policy statements) Print times: PSEG(utime) = psegID{,freq} { /... } TIME(utime) = timeI {, timej, freq} { /... } FREQ(utime) = freq} (default: 12 minutes)

Operation Policy Input (required, multiple sets allowed)

Refer to the topic Input Conventions in the General Information section of this chapter for proper ordering of input statements in each segment.

Identification of One Segment (required as the first statement of each set of

segment definition statements)
POLICYSEG ID = psegID, {SINGLE or MULTIPLE}

Pressure Profile in Individual Segments (optional)

PRESSURE(upres) stgno, value {/...}, or PSPEC PCON(upres) = value, and PPOT(upres) = value, DPCOL(upres) =value or DPSTAGE(upres) = value, {PTOP(upres) =value}, {DPTIME(utime) = value} {DPTIME(utime) = value}

Start Conditions for One Segment (optional)

START SEQUENTIAL,
values given are defaults

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 19.2

BATCH DISTILLATION 930

or or or or

WITH = psegID {PENDED = psegID TIME(utime) = value,

{and conditions below}}

AMOUNT(basis, uwt, uliqvol) = {cnoi, cnoj,} value {/ ... } IN = POT or TOPV or INSTDIST or ACCUM {/ ... } {APPROACH = EITHER or ABOVE or BELOW {/ ... }} PURITY(FRACTION, basis) = cnoi, {cnoj,} value {/ ... } or PERCENT or PPM IN = POT or TOPV or INSTDIST or ACCUM {/ ... } {APPROACH = EITHER or ABOVE or BELOW {/ ... }} TEMPERATURE(utemp) = value,* IN = POT or TOPV or INSTDIST or ACCUM {/ ... } {APPROACH = EITHER or ABOVE or BELOW {/ ... }}

or

or

Charging the Still (required in at least one segment)

Multiple CHARGE statements are allowed within a POLICYSEG set.
CHARGE FEED = sid, {CHGID = chgid,} AMOUNT(basis, uwt, uliqvol) = value, (instantaneous) and/or RATE(urate) = value, (continuous) RATE(urate) = value, {DTIME(utime) = value} AMOUNT(basis, unit) = value, {DTIME(unit) = value} {STILLPOT or STAGE = stageno}

or or

Distillation in Individual Segments (required in at least one segment)

DISTILL or RRATIO=value, or PREVIOUS=DISTRATE or RRATIO, or L1RRATIO=value, and L2RRATIO=value, or L1RATE(urate)=value, L2RATE(urate)=value, {COOLANT= ON {or OFF}, and CSTREAM=sid, and CRATE(urate)=value, and CDP(upres)=value,} {TOPVAPOR(urate)=value,} or {HEATMEDIA= ON {or OFF}, and HSTREAM=sid, and HRATE(urate)=value, and HDP(upres)=value,} { PRT INT( (alias REFLUX, molar basis) DISTRATE(urate)=value, (alias LRATE)

{ } entries are optional ( ) keyword qualifiers underlined keywords are default.

values given are defaults

Chapter 19.2

BATCH DISTILLATION 931

utime)=value, STEP(utime)=value, MSTEP(utime)=value, TOLER(upct)=value } (Range 1.0e-30 - 100.00)

Draw Streams in Individual Segments (optional)

Multiple DRAW statements are allowed within a POLICYSEG set.
DRAW PROD = prodsid, AMOUNT(basis, uwt, uliqvol) = value, {ACCUM or STILLPOT or STAGE=stageno}, or RATE(basis, urate) = value, {and DTIME(utime) = value,} {STILLPOT or STAGE=stageno} AMOUNT(basis, uwt, uliqvol) = value, and RATE(basis, urate) = value, {STILLPOT or STAGE=stageno} AMOUNT(basis, uwt, uliqvol) = value, and DTIME(utime) = value, {STILLPOT or STAGE=stageno} (instantaneous) (continuous)

or

(continuous)

or

(continuous)

Performance Specifications in Individual Segments (optional)

Multiple SPEC and VARY statement pairs are allowed in a POLICYSEG set.
SPEC TEMPERATURE(utemp) or DTEMP(unit) or PURITY(FRACTION, basis) or PERCENT or PPM and COMP = cnoi{cno}{j/cnok/{cnom}/ }, and VALUE = value, and STAGE = stageno, {stageno}, and VARY or DISRATE, DMINI(uMrate) = value, DMAXI(uMrate) = value, {CONTRGAIN = 1.0} RRATIO, RMIN = value, RMAX = value, (mole basis)

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 19.2

values given are defaults

BATCH DISTILLATION 932

Stop Criteria in Individual Segments (optional)

Multiple RUNUNTIL statements are allowed in each POLICYSEG set.
RUNUNTIL or or or STEADYSTATE TlME(utime) = value DTIME(utime) = value AMOUNT(basis, uwt, uliqvol) = {cnoi, cnoj,} value {/...}, IN = POT or TOPV or INSTDIST or ACCUM { / option / ...} EITHER or {APPROACH =ABOVE or { / option / ...}} BELOW GOTO=psegID {/...} or FRACTION or PURITY (PERCENT or, basis) = cnoi, {cnoj,} value {/...}, PPM IN = POT or TOPV or INSTDIST or ACCUM { / option / ...} EITHER or {APPROACH =ABOVE or { / option / ...}} BELOW {GOTO=psegID {/...} or TEMPERATURE(utemp) = value,* IN = POT or TOPV or INSTDIST or ACCUM { / option / ...} EITHER or {APPROACH =ABOVE or { / option / ...}} BELOW {GOTO=psegID {/...}

Disposition of End Products at the End of a Segment (required in at

least one segment)
ENDCUT PROD = sid, PHASE =BULK or L1 or L2

Transferring Operational Control at the End of a Segment (required in

at least one segment)
GOTO PSEG = psegID

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 19.2

values given are defaults

BATCH DISTILLATION 933

General Information
Overview
BATDISTILL models a batch rectifier configured to include a stillpot, one or more column trays, a condenser, and an overhead accumulator. Options allow adding simple heat exchanger models for the condenser and reboiler. The stillpot, column trays, and condenser are modeled as equilibrium stages. Simple distillation (i.e., the Rayleigh model) is simulated by setting both the number of column trays and the reflux ratio to zero. Normal operation employs VLE thermodynamics that treat all liquid as a single phase. The only way to model two liquid phases is to configure an optional condenser that specifies VLLE calculations and uses a thermodynamic METHOD set that supports VLLE calculations. All other stages, including the stillpot, support only VLE calculations, so they always use a VLE thermodynamic METHOD set. When a VLLE condenser is present, the EQUILIBRIUM statement provides an option to test for and report the prediction of two liquid phases on each tray in the model. Batch operations are sequenced by the operation policy. The operation policy contains a number of policy segments in which one or more actions (e.g., charge, distill) take place. The operation policy always starts with a segment that charges (loads) the stillpot with fluid. Additional segments that perform other actions, such as distill, invariably follow this. Policy segments are either sequential or non-sequential, according to their starting criteria. The operating policy requires at least one sequential segment. When segments execute sequentially, a preceding segment ends and one or more subsequent segments immediately start. A variety of stopping and starting criteria are available to facilitate these transitions. The backbone of the operation policy is the required series of sequential segments that the policy contains. Typically, non-sequential segments are not required. They become necessary only when the start and stop criteria of the desired operations do not coincide with (the start and stop criteria of) the sequential segments.

Controlling Execution
Overall policy execution and individual segment execution ends when one or more STOP criteria are satisfied. Users may specify a wide variety of stop criteria. Examples of STOP criteria include reaching a given elapsed time, satisfying a component composition (purity) specification, or attaining a specified temperature or amount of material (at a specified location). The STOP statement declares global STOP criteria. These apply throughout the duration of the simulation. When at least one global stop criterion becomes satisfied, the entire unit operation simulation ends. The ultimate STOP criterion is

Chapter 19.2

BATCH DISTILLATION 934

the optional TIME criterion on the CYCLE statement. If no other STOP criterion is satisfied, the cycle time limit forces an end to the BATDIST unit operation simulation. If the BATDIST unit is in a flowsheet, the flowsheet calculations may continue. Each segment in the operating policy provides additional starting criteria on the START statement, and additional STOP criteria defined on RUNUNTIL statements. When one of the RUNUNTIL criteria is satisfied, only that segment terminates; the rest of the simulation may continue. When a TIME, DTIME, or STEADYSTATE criterion ends the segment, operation passes to the next sequential segment. The AMOUNT, PURITY, and TEMPERATURE criteria additionally support GOTO statements that allow branching to an alternate segment. Using GOTO statements alters the normal sequential ordering of the operation policy. Two or more policy segments may execute simultaneously. Each segment has its own starting and stopping criteria. Simultaneous segments are optional, and allow performing operations that have start or end times that do not coincide with those of sequential segments. Simultaneous segments may overlap. For example, assume the following: Segment 3 starts at 15, ends at 45 minutes into the simulation. Segment 4 starts at 30, ends at 40 minutes. Segment 5 starts at 40, ends at 45 minutes. (Sequential after segment 4) Segment 6 starts at 35, ends at 60 minutes.

These all may be sequential segments, but they often operate simultaneously. Between 15 and 30 minutes: segment 3 operates. Between 30 and 35 minutes: segments 3, 4 operate. (simultaneous) Between 35 and 40 minutes, segments 3, 4, 6 operate.(simultaneous) Between 40 and 45 minutes, segments 3, 5, 6 operate. (simultaneous) Between 45 and 60 minutes, segment 6 operates.

In a larger context, typically in a flowsheet with multiple units, it may be necessary to specify the batch cycle time so the flow rates 9into and out of batch units) are compatible with the overall steady-state simulation and other batch units. In addition, to allow batch operation within a steady state flowsheet, charging from steady state feed streams and draws from the batch unit may require scaling over time to match the overall flowsheet.

Chapter 19.2

BATCH DISTILLATION 935

Input Conventions
Table 19.2-1 lists the statements available to define a simulation with this model. BATCHDIST must be the first statement. These statements fully configure the model, but do not completely define the operation policy. Table 19.2-1: BATDISTILL Unit Operation Keyword Statements Statement
BATCHDIST PARAMETER FEED PRODUCT PRESSURE or PSPEC HOLDUP or HLDSPEC STOP CYCLE CONDENSER EQUILIB REBOILER INTEGRATE DENSCALC METHOD SNAPSHOT PLOTDATA PRINT POLICYSEG

Availability
1 Required 1 Required 1 Required 1 Required 1 of either Required 1 of either Required 1 or more Required 1 Optional 1 Optional 1 Conditional 1 Optional 1 Optional 1 Optional 1 Optional N Optional N Optional 1 Optional 1 Required, Any number allowed

Description
First statement, identifies the unit operation Basic column configuration Material flows into the model Material flows out of the model Declare a global pressure profile throughout the column. May be modified in individual segments. Amount of liquid holdup on every stage of the model, excluding the (bottom) stillpot. Set global criteria to end the policy and all segments. More than 1 are allowed. This sets maximum cycle time to end the policy. Configures an optional condenser. Required for VLLE calculations, optional for VLE models. Required to configure the optional condenser. Configures an optional reboiler. Calculation options, such as solution algorithm. Density calculation options (rigorous or shortcut) Allows different thermodynamics on each stage. Individual segment report options Plots SNAPSHOT data. Report options for the overall column. Identifies one policy segment. Requires a set of additional statements to define the operations in the segment. (See Table 19.2-2 for available statements.)

Chapter 19.2

BATCH DISTILLATION 936

Generally, the statements may appear in any order. However, do not embed any of these between statements that define an operating policy segment. Be sure to supply all the required statements shown in Table 19.2-1. Defining the Operating Policy Segments Each segment in the operation policy is defined by its own set of input statements. Create the operating policy by defining the policy segments individually. Table 19.2-2 lists all the statements available for constructing one policy segment. Table 19.2-2: Keyword Statements Available for One Segment Statement
POLICYSEG

Availability
1 Required

Description
Identifies the segment and marks the start of the set of statements that define the segment. This must be the first statement of each segment.

CHARGE DISTILL GOTO ENDCUT DRAW

or or or or

Any 1 Required, others allowed

First segment must include initial stillpot CHARGE. DISTILL, GOTO, and ENDCUT may appear only in sequential segments.

PRESSURE or PSPEC SPEC VARY START RUNUNTIL and

1 of either Optional 1 or more pairs Optional 1 or more Optional 1 or more Optional

Override the global pressure profile in this segment only. These are invalid in non-sequential segments. Both or none must be used. Both sequential and non-sequential segments allow these entries. Adds additional criteria that allow starting the segment in non-sequential order Local criteria to end this policy only. Invalid in nonsequential segments.

The following rules apply when constructing the Operating Policy: Some segments must execute sequentially, and their order of appearance in the input file dictates their sequential order of execution. Non-sequential segments should be defined after the sequential segments. Do not embed general unit operation statements (in Table 19.2-1) between policy statements.

The following rules apply when constructing each policy segment.

Chapter 19.2

BATCH DISTILLATION 937

Each set of segment-definition statements must begin with a POLICYSEG statement. All statements that are members of the set must immediately follow the
POLICYSEG statement.

All the required action statements must be included in the definition of each segment. At least one of CHARGE, DRAW, DISTILL, ENDCUT, or GOTO is required. The other statements in Table 19.2-2 are optional. Statements in each segment definition set may appear in any order. Within each segment, it is recommended (but not required) that the statements be arranged in the order in which they are expected to execute during the simulation. Another POLICYSEG statement, a general input statement, or the end of input for the unit operation ends the segment definition.

Stage numbers Stage numbering starts at the top and proceeds downward. In the batch column itself, a stage corresponds to an ideal (theoretical) tray. The condenser, or reflux splitter, counts as the first (top) stage (stageno = 1) and the stillpot is the last th (n stage.)

Input Description Unit Identification (required)

BATDISTILL UID=uid, {NAME=text}

The UID and NAME keywords are common to all unit operation headers. Section 10.2 documents them.

Column and Calculation Parameters (required)

PARAMETER or COLTRAY = value, STAGE = value, { EBALINTERVAL(utime) =value}

The PARAMETER statement sets the number of trays in the column or the total number of stages, and the time interval for updating the energy balance during active policy segments. STAGE or COLTRAY is required, while EBALINTERVAL always is optional.

Chapter 19.2

BATCH DISTILLATION 938

COLTRAY

This entry (or STAGE) is required. COLTRAY specifies the number of trays in the column only, not including the condenser or the stillpot. Anywhere from zero to unlimited trays are allowed. The total number of stages is calculated by adding two to the COLTRAY value. This entry or COLTRAY is required. STAGE specifies the total number of stages in the column system, including condenser and reboiler. Anywhere from two to unlimited trays are allowed. TRAY is a keyword alias for STAGE. This PRO/II model considers all Stages in batch distillation as theoretical stages.

or STAGE

EBALINTERVAL This entry specifies the time interval between updates to the

energy balance. Since changes in flow rates do not occur as fast as changes in composition, there usually is no need to solve the energy balance at each step of the time integration. Typically, a half hour interval is sufficient. Omitting the EBALINTERVAL entry causes the energy balance to calculate in every time step.

Calculation Method Selection (optional)

INTEGRATION SIT (semi-implicit trapezoidal method) {STEPSIZE(utime) = value}, (default 0.05h) {MSTEPSIZE(utime) =value,} (default 0.10h) {TOLERANCE(upct) = 0.1} (TOLER as a percent) LSODA (Livermore Solver) {TOLERANCE(upct) = 0.1} (TOLER as a percent)

or

This optional statement selects integration method used in calculations. The default is the SIT (Semi-Implicit Trapezoidal) method, which is quick and generally robust. It is appropriate for most batch distillation problems. The system of ordinary differential equations describing batch distillation is inherently stiff because the time constant of the still pot is much greater than that of the column trays. The alternate LSODA method (Livermore Solver for Ordinary Differential equations with Automatic method switching) is particularly well suited for solving very stiff problems. Both methods are appropriate for modeling general batch processes.
SIT STEPSIZE MSTEPSIZE The Semi-implicit trapezoidal method is an efficient variable step-size algorithm. STEPSIZE is the size of the initial or starting time step. Systems with holdups that are small relative to the initial batch charge will need

Chapter 19.2

BATCH DISTILLATION 939

TOLERANCE

smaller starting step sizes. In addition, highly non-ideal systems may require a smaller initial step size. MSTEPSIZE is the maximum allowable time step to use during integration. The same criteria apply as with the starting step size.

TOLERANCE defines the error tolerance for each integration step as a percentage

for both methods.

Batch Cycle Time Definition (optional, may be required if in flowsheet and a

feed is output from another unit) CYCLE TIME(unit) = value, *

Defining the batch cycle time is an optional function unless the batch distillation is (a) part of a flowsheet with multiple units, and (b) is fed with an output stream from another unit. In such cases, the feed flow rate must be reconciled with the use of that feed in charges during the batch cycle. Reconciliation requires knowing the batch cycle time.
TIME TIME defines total cycle time of the entire batch operation.

Feeds (required)
FEED sid, sid, ...

Feeds to the BatDist unit operation are steady-state input streams that serve as sources from which the batch charges are taken. This behavior is different from that of feeds to steady-state unit operations, but it allows batch operation inside steady-state flow sheets. The Operation Policy defines the actual batch charges, with an unlimited number of feeds allowed. A separate feed must be declared for each material entering the batch model having either different compositions or different flash conditions (T,P, for example). Composition and flash conditions of each feed must be determined before the feed enters the batch distillation unit. If the batch unit is in a flowsheet, any feed that originates as the product from another unit will have a meaningful flow rate. This flow rate will be reconciled with the use of that feed in charges during the batch cycle. sid Stream identifier as supplied on a PROPERTY statement, or as a product from any PRO/II unit operation.

Products (optional)

Chapter 19.2

BATCH DISTILLATION 940

PRODUCT

L = prodsid/prodsid/..., OVHD = prodsid, HEEL = prodsid, ACCUMULATOR = prodsid

The PRODUCT statement identifies all of the real products from the batch unit operation. All product referred to in the operation policy must be declared using the PRODUCT statement. Only products declared on the PRODUCT statement are valid. At the end of the simulation, the column trays drain into the still pot, and constitute the HEEL product. The reflux splitter (condenser) empties into the accumulator. Thus, HEEL and ACCUMULATOR are products that always occur. These, as well as possibly OVHD, take assigned default names when they are not declared here. prodsid These entries represent product stream identifiers entered on the PRODUCT statement. Each prodsid may contain from one to twelve alphanumeric characters. Identifies all liquid products other than HEEL and ACCUMULATOR. All products referred to in the operation policy are liquid products and must be defined here. With a MIXED condenser, the vapor overhead from the condenser accumulates in this product during active policy segments. At the end of the simulation, the fluid in the stillpot (including all column tray holdups drained into the stillpot) drains into this product. At the end of the simulation, the contents of the accumulator and the reflux splitter exit in this product.

OVHD

HEEL

ACCUMULATOR

Condenser Type and Specification (optional)

CONDENSER TYPE = BUBB or MIXED or DTBB or PART Of TFIX, * TEMP(utemp) = value, (for MIXED and TFIX condenser only) or DT(utemp) = value (for DTBB condensers only) U(uhtco)= value and AREA(uarea)=value (Real values) {CMETHOD= methodID } (coolant side Thermo) {TOLERANCE = 0.0005} (Real Value) {TPASS=value, SPASS=value} (Integer values) or {FT=value} (Real value, range 0.0001 1.0)

Chapter 19.2

BATCH DISTILLATION 941

A condenser is always present. By default, it yields a single liquid condensate at its bubble point. The condenser supports two liquid phases only when using VLLE thermodynamic methods set.
TYPE

Defines the condenser type. Figure 12.1-2, in the discussion of steady-state distillation, illustrates available condenser types. The configuration of the condensers in both cases is the same, but the MIXED condenser behaves differently in batch distillation. The MIXED condenser operates at a specified constant temperature. This differs from the PRO/II COLUMN unit operation that models steady-state distillation. If the vapor overhead from a MIXED condenser disappears during simulation, the condenser type changes automatically to the TFIX model. The computed molar vapor fraction is constrained from calculating a vapor rate that exceeds the total distillate rate (that feeds the condenser). It such cases, the MIXED condenser operates at a constant vapor fraction that predicts this limiting rate.

TEMP DT

Defines the condenser temperature for a MIXED or a TFIX condenser. Defines the condenser temperature for a DTBB condenser. The resulting temperature will be below the bubble point temperature by the number of degrees specified with DT. The condenser is extended to two liquid phases. The specifications of CMETHOD, TPASS, SPASS etc. are used when one of the policies defines a Distill specification based on the Condenser Specifications.

CMETHOD

Identifies the thermo METHOD set used by the coolant side. The default value is 5.0e-4.

TOLERANCE The accuracy to which the Duty calculations need to converge. TPASS, SPASS

TPASS is the number of tube passes. (See SPASS below.) SPASS defines the number of shell passes. When both TPASS and SPASS are missing, the default is TPASS=2 and SPASS= 1. There are always two tube passes for each shell pass except where over-ridden by the user. If only SPASS is given, TPASS is set to twice the number of shell passes for calculation of LMTD correction factors. If only TPASS is given, SPASS is set to half of TPASS (or to one, if TPASS=1). Except when TPASS = SPASS = 1, whenever TPASS is not twice

Chapter 19.2

BATCH DISTILLATION 942

SPASS, TPASS is reset to twice SPASS and a warning is issued. or

FT

This is the LMTD correction factor used in a two-sided exchanger. Do not enter FT when supplying either TPASS or SPASS. If missing, the exchanger module calculates FT based on the shell and tube passes. U supplies the value of the overall heat transfer coefficient. AREA defines the overall effective heat transfer area of the exchanger. Either entry may be used in any two-sided heat exchanger. Supplying values for both U and AREA defines a UA performance specification.

and
AREA

Condenser Equilibrium (required for VLLE condenser)

EQUILIBRIUM CONPHASE=VLE or VLLE CONMETHOD=methodID VLLECHECK= OFF or ON

Only the condenser of the batch still fully supports VLLE equilibrium calculations. All other stages in the column support only VLE equilibrium. When the condenser models VLE, it may use any (VLE) thermodynamic METHOD set, as in the rest of the column. However, when the condenser performs VLLE calculations, it requires a separate method set that supports VLLE. The CONPHASE and CONMETHOD entries on the EQUILIB statement allow users to make these selections. Use the EQUILIBRIUM statement whenever performing VLLE calculations in the condenser. Use CONPHASE = VLLE and set CONMETHOD to a valid VLLE method set ID. Do not rely on the thermodynamic METHOD statement that may apply a VLE-only method set to stage 1.
CONPHASE

This option requests VLLE condenser calculations. The default is VLE, so it is not required when modeling the liquid as a single phase. When requesting VLLE calculations, use the CONMETHOD entry (below) to select an appropriate VLLE method set. Omitting the CONPHASE entry causes the condenser to perform VLE calculations. This declares the thermodynamic method set used by the condenser. Choose any VLLE or VLE METHOD set defined in the Thermodynamic Data section of the keyword file. Always choose a VLLE method when expecting two liquid sub-phases in the condenser. A VLE-only method is sufficient when the liquid is a single phase.

CONMETHOD

Chapter 19.2

BATCH DISTILLATION 943

VLLECHECK

OFF or ON

(optional for a VLLE Condenser)

It is often desirable to check for two liquid phases on trays below the condenser, since they support only VLE calculations. Using the default VLLECHECK=OFF option, no check is done for the presence of two liquid phases in other trays. The ON option uses the VLLE method set (declared by the CONMETHOD entry) to check for the presence of two liquids on each tray. In the output, an asterisk (*) appears next to each tray number where two liquids are detected. Note: the column solves using only VLE equilibria, and two liquid phase checking occurs only after calculations are complete.

Reboiler Specification (optional)

REBOILER

This statement supplies data that activates a simple heat exchanger model of the reboiler. The supplied data also is used when one or more segments define DISTILL specifications based on reboiler specifications. Selects the thermodynamic METHOD set used for the heating medium stream. Enter a method set ID. Default value is 1.0e-4

HMETHOD

TOLERANCE This is the accuracy required to converge duty calculations. U AREA

Supplies the value of the overall heat transfer coefficient. AREA defines the effective heat transfer area of the exchanger. Either entry is available in any two-sided heat exchanger. Supplying both U and AREA values defines a UA performance specification.

Pressure Profile (required)

PRESSURE(upres) stgno, value {/...}, or PSPEC PCON(upres) = value, PPOT(upres) = value or DPCOL(upres) =value or DPSTAGE(upres) = value, {PTOP(upres) =value}, {DPTIME(utime) = value} DPTIME(utime) = value

The global column pressure profile must be defined on either a PRESSURE or PSPEC statement. Stage pressures may not be varied by the batch distillation algorithm, but may be changed external to the unit by CONTROLLERS, MVCs and OPTIMIZER unit operations, and CASESTUDIES and INTERACTIVE features. (Optionally, each policy segment may locally modify the global profile defined here. Local modifications affect only the segments that apply them.)
PRESSURE The pressure is specified for each individual stage. Pressures

must be given for the top and bottom stages (condenser and

Chapter 19.2

BATCH DISTILLATION 944

stillpot). Optionally, pressures may be supplied for any intermediate stage. The pressure for any stage omitted in the profile is determined by linear interpolation of data given for the nearest stages above and below.
PSPEC

Condenser pressure, column top pressure (optional), and pressure drop or bottom pressure are specified. The pressure profile varies linearly with respect to stage number over the stillpot and column, and also over the condenser if PTOP is omitted. The pressure in the condenser. The pressure in the stillpot. The pressure drop across the column. This drop includes the condenser when PTOP is not given. The pressure drop per stage. This applies between the stillpot and condenser unless PTOP is given, in which case it extends only to the column top stage. Aliased to DPTRAY and DP. The pressure at the top of the column (stage 2). Enter a time interval in which to ramp up the stage pressure. The default is zero time (instantaneous). Using a non-zero time can help minimize pressure discontinuities between segments.

PCON PPOT DPCOL DPSTAGE

PTOP DPTIME

Stage Liquid Holdup Specification (required)

HOLDUP(basis, uwt, uliqvol) stageno, value/... HCOND (basis, uwt, uliqvol) = value or LHOLD(basis, uwt, uliqvol) = value or L1CHOLD(basis, uwt, uliqvol) = value, and L2CHOLD(basis, uwt, uliqvol) = value or HLDSPEC HCOND(basis, uwt, uliqvol) = value, (M, Wt, LV basis) or LHOLD(basis, uwt, uliqvol) = value or L1CHOLD(basis, uwt, uliqvol) = value, and L2CHOLD(basis, uwt, uliqvol) = value {HTRAY(basis, uwt, uliqvol) = value} (constant value for each tray) (M, Wt, LV basis)

The amount of liquid contained on the column trays and in the reflux splitter must be defined on either a HOLDUP or HLDSPEC statement. Usually the most realistic basis for these definitions will be the volume basis.
HOLDUP

The holdup is specified for each individual stage other than the still pot. Holdups must be given for the top stage (the reflux splitter stage 1) and for the bottom stage of the column (stage N1). Optionally, holdups may be given for any intermediate stage.

Chapter 19.2

BATCH DISTILLATION 945

The holdup for any stage not defined is determined by linear interpolation from data given for the nearest stage above and below. The HOLDUP card will also accept HCOND or L1CH or L2CH keywords when user wishes to give separate or phase specific holdups.
HLDSPEC HCOND LHOLD

The holdup is specified for the reflux splitter. All holdups for column trays are given a constant value. The holdup in the condenser {actually in the reflux splitter). Alias is LHOLD. The holdup in the condenser (actually in the reflux splitter). This is same as HCOND but it can only be used when a VLLE thermo is specified for condenser. It can take any volume units basis such as Moles, Wt, Liquid Volume. The light liquid (L1) holdup in the condenser (actually in the reflux splitter). This can only be used when a VLLE thermo is specified for condenser. It can take any volume units basis such as Moles, Wt, Liquid Volume. The heavy liquid (L2) holdup in the condenser (actually in the reflux splitter). This can only be used when a VLLE thermo is specified for condenser. It can take any volume units basis such as Moles, Wt, Liquid Volume. A constant value for the holdup of each column tray.

or
L1CHOLD

and
L1CHOLD

HTRAY

General Stop Criteria (one statement required, multiple allowed)

STOP or CHGFRAC(basis) = 0.1, (stillpot charge fraction, range 0.0 1.0) {GOTO=pseg/...} or AMOUNT(basis, uwt, uliqvol) = {cnoi, cnoj} value / ..., and IN = POT or ACCU {/ option / }, {APPROACH= EITHER or ABOVE or BELOW, {/ option / },} {GOTO=psegid / ...} or PURITY (FRACTION, basis) = cnoi, {cnoj,} value / ..., or PERCENT or PPM and IN = POT or INSTDIST or ACCU {/ option / }, {APPROACH= EITHER or ABOVE or BELOW, {/ option / },} {GOTO=psegid / ...} MAXTIME(utime) = value

Chapter 19.2

BATCH DISTILLATION 946

or TEMPERATURE(utemp) = value,* and IN = POT or TOPV {/ option / }, {APPROACH= EITHER or ABOVE or BELOW, {/ option / },} {GOTO=psegid / ...}

The following guidelines describe the behavior and input requirements of the available STOP criteria. General STOP criteria remain in effect during the entire operation policy. Satisfying any one of the criteria terminates all policy segments currently executing. Each criterion requires a separate STOP statement. For example, using both a CHGFRAC and a PURITY criterion requires two STOP statements.
MAXTIME always is required, and only one MAXTIME specification is allowed. Reaching MAXTIME stops the simulation unconditionally.

No more than one CHGFRAC specification is allowed. There may be any number of AMOUNT, PURITY, and TEMPERATURE specifications.
CHGFRAC, AMOUNT, PURITY and TEMPERATURE allow an optional GOTO that transfers operation to a sequential policy segment. If GOTO is not used, the simulation stops.

Each AMOUNT, PURITY or TEMPERATURE criterion can stop operation only once. That is, once a criterion is satisfied, it is removed from the list of active STOP criteria. Each STOP criterion has an associated logical switch initialized to false. The switch changes to true when the calculated value arrives at the specified value (from either direction by default). Any switch set to true initiates the STOP action. For AMOUNT, PURITY and TEMPERATURE, the direction of approach for tripping the switch may be restricted, using the APPROACH keyword.
The maximum simulation time allowed. Upon reaching this time, the simulation terminates normally, regardless of the state of any of the policy segments. Only one MAXTIME specification is allowed. Specifies a fraction of the initial charge to the still pot. When the contents of the stillpot reach the specified fraction, the criterion is satisfied. Subsequent charges during the simulation do not affect this amount. Only one CHGFRAC specification is allowed. Specifies an amount of fluid to accumulate. Only ACCUM and POT

MAXTIME

CHGFRAC GOTO

AMOUNT

Chapter 19.2

BATCH DISTILLATION 947

IN APPROACH GOTO

are allowed as locations on the IN entry. May be limited to components cnoi through cnoj. Omitting the component numbers applies the criterion to the total contents. Options allow specifying a (mole, weight, or volume) amount. The IN entry specifies one of the following (2) locations. POT The amount of still pot contents. ACCUM The amount of accumulator contents. The APPROACH entry restricts the direction of approach. ABOVE Satisfy only if approached from above (stillpot typical). BELOW Satisfy only if approached from below (accum typical). EITHER Satisfy regardless of the approach direction. Multiple AMOUNT specifications are allowed.

PURITY IN APPROACH GOTO

Sets a purity specification. Limit this to components cnoi through cnoj. Do not omit the component numbers. Purity specifications do not apply to the total contents. Options allow specifying (mole, weight, or volume) fractions, percents or ppm's. The IN entry specifies one of the following (3) locations. POT The perfectly mixed still pot contents.. INSTDIST The instantaneous distillate liquid arriving at the accumulator. ACCUM The perfectly mixed accumulator contents. The APPROACH entry restricts the direction of approach. ABOVE Satisfy the criterion only if approached from above. BELOW Satisfy the criterion only if approached from below. EITHER Satisfy the criterion regardless of the approach. Multiple PURITY specifications are allowed. Sets a temperature at a specified location. The IN entry specifies one of the following (2) locations. POT The perfectly mixed still pot contents.. TOPV The column top vapor entering the condenser. The APPROACH entry restricts the direction of approach. ABOVE Satisfy the criterion only if approached from above. BELOW Satisfy the criterion only if approached from below. EITHER Satisfy the criterion regardless of the approach. Multiple TEMPERATURE specifications are allowed. GOTO transfers operations to a designated policy segment when its associated STOP criterion is satisfied. Satisfying other STOP criteria (i.e., criteria defined on other statements) does not invoke this GOTO. psegid The identifier of the segment to activate next. If GOTO is not specified, the simulation stops.

TEMPERATURE IN APPROACH GOTO

GOTO

Chapter 19.2

BATCH DISTILLATION 948

Liquid Density Calculation (optional)

DENSCALC RIGOROUS or SHORTCUT, {TREF(unit) = value} (default TREF is 25C)

DENSCALC

Specifies a simplification in liquid density calculations. If DENSCALC is not used, the density calculations will be rigorous. Rigorous density calculations are performed as specified by the thermodynamic METHOD set in effect. Simplified density calculations will be performed, using the
TREF supplied or the default 25C.

RIGOROUS SHORTCUT TREF

In calculating the liquid density, mixture volumes will be calculated as the sum of pure-component volumes at reference temperature TREF. If neither RIGOROUS nor SHORTCUT is specified, SHORTCUT will be assumed.

Thermodynamic Set Selection (optional)

METHOD SET = setid {, stageno/... }

The thermodynamic method set may be redefined for each stage. setid stageno The METHOD set may be defined in the THERMODYNAMIC DATA category. The last stage (counting stages down from the top) for which this set is valid.

Except for these comments, the description of this statement is the same as in Chapter 12.1, Column Input.

Output Report Options (optional, multiple statements allowed)

Types of printed output are History, Snapshots at times, and Profiles in time. PRINT Snapshots: OVERALL(basis) COLUMN(basis) TRAYCOMP(basis) HISTORY = EVENTS or ALL,

Chapter 19.2

BATCH DISTILLATION 949

Profiles: (default is no profile output) LRATE(basis) VRATE(basis) TEMPERATURE FRACTION (L or V, basis) (STAGE specification required) MBALANCE CONTROLLER (if not specified, default is to print all components on all stages) Output Modifiers: COMP=cnoi {/ cnoj / cnok / cnom /...}, STAGE=stageno{,steno}/.. . (default: no components)

(default: at the start and end of all policy segments)

Print time:

PSEG(utime) = pseg {,freq) /... (prints only the specified policy segments) TIME(utime) =timei {, timej , freq} /... { FREQ{ utime) = freq} (default 12 min.)

When no PRINT statement is present, the printed output consists of HISTORY at the EVENTS level and a series of OVERALL and COLUMN snapshot reports, at the start and end times of each policy segment. The PRINT statement allows additions and changes to these default reports. Both snapshot and profile reports have default selections of output modifiers and print times. The output modifiers and print times specified on a PRINT statement apply to all reports specified on that statement. Different selections of output modifiers and print times for different reports may be specified using additional PRINT statements.
HISTORY Governs the level of detail in reporting the progress of the batch distillation. EVENTS reports the times for initiating and terminating each action of the policy, as well as the reasons for stopping each policy segment. ALL adds in information concerning the integration process.

Snapshot specifications select locations that print data tables over time intervals. By default, these reports include all stages and all components. Use the STAGE and COMP entries to limit the stages and components included in the reports. Use the Print Time options control the time interval, frequency, or time series used to create the reports.
OVERALL Produces the Pot, Condenser and Accumulator Summary, containing temperatures, pressures, heat duties and fractional compositions for these three locations. Also included are the distillate, top vapor, and

Chapter 19.2

BATCH DISTILLATION 950

reflux flows. This summary includes fractional compositions for all components, regardless of any COMP specification present. COLUMN Produces a stage summary table, containing temperature, pressure, liquid flow rate, vapor flow rate, and (continuous) charge and draw rates for each stage in the column. A column with 40 trays generates approximately one page of output for each print time.

TRAYCOMP Produces a table of fractional compositions for selected stages.. STAGE COMP The STAGE entry modifies the COLUMN and TRAYCOMP reports (above) by specifying the individual stages included in the report. This entry modifies the OVERALL, COLUMN, and TRAYCOMP reports (above) by specifying the components included in the report.

Use additional PRINT statements to specify tables for both weight and molar bases. Reports of component data are arranged in order of increasing volatility. Keywords LRATE, VRATE, TEMPERATURE, FRACTION, MBALANCE and CONTROLLER all produce tabular profiles in time, where the columns correspond to the reported variables and the rows correspond to times. Use the Print times options to adjust the specific times and the number of rows in each table.

LRATE VRATE TEMPERATURE STAGE FRACTION STAGE COMP

LRATE, VRATE and TEMP generate tables of stage liquid rates, stage vapor rates and stage temperatures, respectively. The basis qualifier allows choice of molar, weight or volumetric flow rates. The default, print for all stages, may be modified with STAGE. Reports of component data are arranged in order of increasing volatility. Produces tables of liquid or vapor composition fractions. Because of the large amount of data that would result from printing fractions for all components and all stages, the default number of stages for FRACTION is zero. The STAGE keyword is required to specify for which stages to print. The COMP keyword may be used to modify the default of all components to specific components or component ranges. Normally, reports of component data are arranged in order of increasing volatility. Produces a mass balance table, in mass units. The columns of the table give the cumulative sums of all charges and products as well as the holdups in the pot, trays and reflux splitter, and the contents of the accumulator, The relative error is reported as the last entry. If there is no COMP specification on the same PRINT statement with MBALANCE, only the overall mass balance is reported. If COMP is present, individual component mass balances for the specified components are reported as well. Normally, reports of component data are arranged in order of increasing volatility.

MBALANCE COMP

Chapter 19.2

BATCH DISTILLATION 951

CONTROLLER

Prints a simple table of manipulated (VARY) and controlled (SPEC) variables. For the simple single input, single output feedback controller the table contains only two variables. There will be a table for each controller defined in the operation policy, spanning the pertinent period of operation.

Keywords COMP and STAGE supply the selection of components and stages for reporting, overriding the default selections.
COMP

If specified, report for only the specified components which are cnoi through cnoj, inclusive, cnok through cnom, inclusive, etc. COMP does not affect the component printout for OVERALL snapshot reports. through steno inclusive, etc.

STAGE If specified report for only the specified stages, which are stageno

For overriding the default selection of output times:

PSEG

Instead of the default selection of printouts at the start and end of all policy segments as they are executed, report only at the start and end at the policy segments indicated (with pseg). If frequency freq is given (in the indicated time units), report repeatedly at that frequency during the given segment. The FREQ keyword has no effect on PSEG. In addition to the default selection of output times, or the selection overridden by PSEG, intersperse times from the list given. These may be single times (timei), if timek is not given. If timek is given, print during the interval timei to timek at the specified frequency. If the frequency is not given by 'freq' (using the TIME keyword), it will be taken from the FREQ keyword or its default. If FREQ is specified by the user (not defaulted) and the TIME keyword is not present, report at the specified frequency throughout the simulation. If TIME is present, FREQ supplies a general default frequency (12 min., or user-specified) as described above under TIME.

TIME

FREQ

Snapshot Reports of Individual Segments

The enormous amount of data generated in a batch simulation makes it impractical to store and report it all, particularly intermediate results. The SNAPSHOT and PLOTDATA statements provide mechanisms for selecting and saving specific data during simulation execution. The saved data then is available for displaying, reporting, and plotting after the simulation solves. The SNAPSHOT and PLOTDATA statements are complementary, since they use different criteria to select different data subsets during the calculations.
SNAPSHOT PSEG = policyID, {TYPE = ENDPOINT or AVERAGE}

Chapter 19.2

BATCH DISTILLATION 952

Each SNAPSHOT statement accesses either the average data or the end point data from one segment. The data includes the temperature, pressure, vapor and liquid flow rates, and transport properties on each stage of the column. The data may be printed, or viewed and plotted through GUI after the simulation solves.
PSEG TYPE

The policyID argument identifies one segment from which the data is extracted. When AVERAGE is chosen, the data is averaged out for the requested policy and saved. The snapshots can be viewed through the GUI, using the GENERATE PLOT option on the OUTPUT menu. The ENDPOINT option saves and prints all the data from the end of the requested policy.

PLOTDATA

STARTTIME(utime)=Tstart, ENDTIME(utime)=Tend, FREQUENCY(utime)=Tfreq

A PLOTDATA statement accesses data at a specified frequency throughout a selected time interval. The data includes the temperature, pressure, vapor and liquid flow rates, and transport properties on each stage of the column. The data may be printed, or viewed and plotted through GUI after the simulation solves. STARTTIME

The start time of the time interval, measured from the beginning of the batch cycle (time zero). Tstart should be less than the MAXTIME general STOP criterion. The end time of the time interval. Tend should be greater than Tstart and less than or equal to the MAXTIME criterion. greater than Tend or (Tend Tstart).

ENDTIME

FREQUENCY The time interval between data extractions. Tfreq must not be

Chapter 19.2

BATCH DISTILLATION 953

Operation Policy
The Operation Policy is comprised of policy segments. Create the operating policy by defining the policy segments individually. Refer to Table 19.2-2 earlier in this chapter for a list of all the available statements and some guidelines to consider when constructing the operation policy. The following topics discuss the individual statements in detail Policy segments are initiated sequentially (in their order of entry in the input file). This order may be modified by criteria on the START statement, except for jumps as specified with GOTO. GOTO may be an independent action or may be specified in connection with a given RUNUNTIL or STOP criterion. Several policy segments may execute simultaneously. A segment may be skipped repeatedly, or executed more than once by a return to the potential start conditions. A single policy segment may include several actions (e.g., CHARGE, DRAW, DISTILL) if the STOP criteria are compatible. Otherwise, separate segments should be used. The first segment must always include the initial charge to the stillpot, using the CHARGE action. DISTILL is the only action type where integration over time (the actual distillation simulation) is active. The backbone of the operation policy is the series of sequential segments. A policy segment is classed as sequential if its start is sequential (i.e., no START statement, or START sequential) or if START PENDED is present. All other policy segments are non-sequential. DISTILL, ENDCUT and GOTO actions are allowed only in sequential segments. Non-sequential policy segments are allowed only in connection with CHARGE, DRAW , SPEC and VARY (controller) actions. Non-sequential policy segments are necessary when start or stop criteria do not coincide with those of a sequential segment.

Policy Segments (required, multiple POLICYSEG statement sets allowed)

POLICYSEG ID = psegID, {SINGLE or MULTIPLE}

The definition of each policy segment in an input file starts with a POLICYSEG statement. It is followed by one or more action statements; refer to Table 19.2-2. The BatDist model supports an unlimited number of policy segments. Each segment requires a unique identifier.
ID

Uniquely identifies the policy segment, (1 to 12 characters) Limits the policy segment to execute only a single or time. SINGLE is the default. MULTIPLE Allows the policy segment to execute repeatedly upon return to the segment start conditions.
SINGLE

Chapter 19.3

BATCH DISTILLATION 954

Starting Criteria for a Policy Segment

The START statement is optional. When no START statement is present in a policy segment, the segment starts sequentially, according to the order of entry of policy segments in the input file. To enter more than one keyword from the group AMOUNT, PURITY and TEMPERATURE, use a separate START statement for each one..
START or or or or SEQUENTIAL, WITH = psegID {PENDED = psegID TIME(utime) = value,

{and conditions below}}

AMOUNT(basis, uwt, uliqvol) = {cnoi, cnoj,} value {/ ... } IN = POT or TOPV or INSTDIST or ACCUM {/ ... } {APPROACH = EITHER or ABOVE or BELOW {/ ... }} or PURITY(FRACTION, basis) = cnoi, {cnoj,} value {/ ... } or PERCENT or PPM IN = POT or TOPV or INSTDIST or ACCUM {/ ... } {APPROACH = EITHER or ABOVE or BELOW {/ ... }} or TEMPERATURE(unit) = value,* IN = POT or TOPV or INSTDIST or ACCUM {/ ... } {APPROACH = EITHER or ABOVE or BELOW {/ ... }} SEQUENTlAL Policy segment execution starts when the sequential pointer

reaches this segment. The pointer can arrive by ending the preceding sequential segment (input file order), or as the result of a GOTO.
WITH

Start this policy segment at the same time as sequential policy segment pseg. This policy segment is classed as nonsequential. To avoid ambiguity about when to start, WITH is not allowed in the same policy segment that contains any TIME, AMOUNT, PURITY or TEMPERATURE directives.

PENDED

Policy segment ended. Start the present policy segment immediately on termination of sequential segment pseg. If one or more of the criteria TIME, AMOUNT, PURITY or TEMPERATURE is given, starting the present policy segment also depends on satisfying any one of these criteria. The present policy segment is classed as sequential.
PENDED is not allowed in the first sequential policy segment. If any of the criteria TIME, AMOUNT, PURITY or TEMPERATURE are

given but not met, the present policy segment will not start, and

Chapter 19.3

BATCH DISTILLATION 955

execution moves to the next sequential segment after pseg (in PENDED = pseg). Except in connection with PENDED, specification of logical criteria TIME, AMOUNT, PURITY or TEMPERATURE precludes classification of the present policy segment as sequential. A logical switch is associated with each of these five criteria, initialized to false.

TIME

Set switch to true if cumulative time since the start of the simulation is greater than or equal to the specified value. Only one TIME specification is allowed in each POLICYSEG set. For AMOUNT, PURITY and TEMPERATURE, refer to the keyword descriptions for the various combinations given for the STOP statement above. Note that with the START statement GOTO does not apply. Also note that when the START criteria are evaluated after the end of a previous policy segment (PENDED specified), the actual criterion value may already have passed the specified value, in which case the corresponding switch will have the value true.

AMOUNT IN APPROACH PURITY IN APPROACH TEMPERATURE IN APPROACH

Charging the Batch Still

Multiple CHARGE statements are allowed within a POLICYSEG set. The CHARGE action is used for the initial charge to the stillpot, and any subsequent instantaneous or continuous charges. Instantaneous charges are allowed only to the stillpot. Continuous charges may be to any stage.
CHARGE FEED = sid, {CHGID = chgid,} (instantaneous) AMOUNT(basis, uwt, uliqvol) = value, and/or RATE(urate) = value, (continuous) RATE(urate) = value, {DTIME(utime) = value} AMOUNT(basis, unit) = value, {DTIME(unit) = value} {STILLPOT or STAGE = stageno}

or or

An initial charge to the stillpot must be included in the first sequential policy segment. An initial charge must correspond to a fixed amount (no RATE without DTIME or AMOUNT). All initial charges will be completed before distillation (DISTILL) is started. If intended initial charges are specified partly as instantaneous charges and partly as continuous charges with specified or implied duration (RATE with DTIME or AMOUNT), only the instantaneous charges will be taken as initial charges. If all initial charge(s) are specified as continuous with specified or implied duration, then they must be in the first sequential policy segment (see above)

Chapter 19.3

BATCH DISTILLATION 956

and that segment cannot include a DISTILL specification (see below). The charge(s) will be treated as instantaneous: only the amount(s) will be used, and the distillation clock will not be started until the total initial charge is complete. Any instantaneous charge in the same policy segment with a DISTILL action, or in a policy segment starting simultaneously with a DISTILL policy segment, will be carried out before starting the DISTILL action. Except for the initial charge as discussed above DISTILL action must be active in order for continuous charging to occur. To avoid ambiguity about when to stop, a charge with duration either specified (DTIME given) or implied (AMOUNT and RATE given) is not allowed in the same policy segment with a DISTILL specification.
FEED CHGID

Entry of the sid refers to the stream on the FEED statement which is to be used as source for the charge. A unique textual description for the charge. one to twelve alphanumeric characters, 'chgid' is being defined here. A default id will be assigned if not given by the user. The number of the destination stage for the charge. This is not allowed for an instantaneous charge, but required for a continuous charge. The charge to make to the stillpot. This is the default. The stillpot accepts either instantaneous or continuous charges. The initial policy statement requires at least one instantaneous charge to provide the initial stillpot charge. The amount of fluid to charge. If neither DTIME nor RATE is present, this is an instantaneous charge. The flow rate of a continuous charge. If AMOUNT is also given, RATE defines the duration of the charge. The duration of a continuous charge. If AMOUNT is also given, DTIME defines the flow rate of the charge.

STAGE

STILLPOT

AMOUNT RATE DTIME

Chapter 19.3

BATCH DISTILLATION 957

Draw Streams
Draws of various types are available from any column tray, the stillpot, and the accumulator. Each DRAW statement configures a single draw. Multiple DRAW statements are allowed within a POLICYSEG set.
DRAW PROD = prodsid, AMOUNT(basis, uwt, uliqvol) = value, (instantaneous) {ACCUM or STILLPOT or STAGE=stageno}, or RATE(basis, urate) = value, {and DTIME(utime) = value,} {STILLPOT or STAGE=stageno} AMOUNT(basis, uwt, uliqvol) = value, and RATE(basis, urate) = value, {STILLPOT or STAGE=stageno} AMOUNT(basis, uwt, uliqvol) = value, and DTIME(utime) = value, {STILLPOT or STAGE=stageno} (continuous)

or

(continuous)

or

(continuous)

A DRAW action may specify either an instantaneous or a continuous draw. Different restrictions apply to each of these two types of draw.

Instantaneous Draws
Specifying a draw AMOUNT defines an instantaneous draw. No time elapses when performing an instantaneous draw, so they are not considered to have any time duration. Restrictions on instantaneous draws include the following: Available from the stillpot or the accumulator. Not available from other stages, such as intermediate column trays. An instantaneous draw is carried out before a DISTILL action when any one of the following conditions apply. The policy segment that contains the instantaneous draw also performs a DISTILL action. The policy segment containing the instantaneous draw starts simultaneously with a DISTILL policy segment.

Continuous Draws
Specifying a draw RATE defines a continuous draw. Continuous draws usually are constrained to steady-state achieved in total reflux operations. A continuous draw occurs over an elapsed time interval. The duration of the time interval may be fixed or floating. A fixed duration may be set explicitly or implicitly. Use the DTIME entry to explicitly fix the duration.

Chapter 19.3

BATCH DISTILLATION 958

Use both the AMOUNT and RATE entries to implicitly fix the duration.

To declare a continuous draw with a floating duration, Use either the AMOUNT or RATE entry (not both), omitting DTIME.

The duration of the draw floats to match the duration of the policy segment. Restrictions on all continuous draws include the following: The accumulator does not allow any continuous draws. See the ENDCUT statement for information about emptying the accumulator continuously. All other stages, including the stillpot and intermediate column stages, do allow continuous draws. A DISTILL action must be active before a continuous draw operation occurs. A fixed duration draw is not allowed in the same policy segment with a
DISTILL action. This applies to both implicit and explicit fixed duration

draws. This restriction avoids conflicts about when to stop the draw or the segment. Floating duration draws are not subject to this constraint.
PROD

Identifies a draw stream. The prodsid argument may be any stream declared on the PRODUCT statement. Each draw corresponds to a unique product stream. Each product stream may appear in only one DRAW or ENDCUT statement. If neither ACCUM nor STAGE is specified, the product is drawn from the stillpot.

AMOUNT RATE ACCUM STAGE STILLPOT DTIME

The amount to be drawn. If AMOUNT appears without DTIME or RATE, the draw is an instantaneous draw. The flow rate for a continuous draw. If AMOUNT is also given, duration = AMOUNT / RATE. Product is drawn from the accumulator. Allowed only for instantaneous draws (no continuous draws from accumulator). The number of the source stage for the product. The draw will be taken from the stillpot. Allowed for either continuous or instantaneous draws. The duration of a continuous draw. If AMOUNT is also given. DTIME defines the flow rate of the draw.

Chapter 19.3

BATCH DISTILLATION 959

Distillation Action
The DISTILL action corresponds to the actual batch distillation in an elapsed time interval. It is allowed only in a sequential policy segment.
DISTILL {TOPVAPOR(urate)=value, and RRATIO=value, or DISTRATE(urate)=value, PREVIOUS=DISTRATE or RRATIO, or L1RRATIO=value, and L2RRATIO=value, or L1RATE(urate)=value, L2RATE(urate)=value, {COOLANT= ON {or OFF}, and CSTREAM=sid, and CRATE(urate)=value, and CDP(upres)=value,} or HEATMEDIA= ON {or OFF}, and HSTREAM=sid, and HRATE(urate)=value, and HDP(upres)=value,} { PRTINT(utime)=value, STEP(utime)=value, MSTEP(utime)=value, TOLER(upct)=value } (Range 1.0e-30 - 100.00) (alias LRATE)

(alias REFLUX, molar basis)

Specification of TOPVAPOR and RRATIO or DISTRATE, is required with the DISTILL statement specifying the first DISTILL action. In a policy segment with a DISTILL action, TOPVAPOR, RRATIO and DISTRATE remain predefined (constant). These variables are persistent, (i.e. they remain in effect for subsequent DISTILL policy segment) unless overridden.
TOPVAPOR The vapor rate at the top of the column entering the condenser.

This is the primary setting for column loading. It directly affects boil-up, stillpot heat duty and condenser duty. The model now supports specifying the rate in any normal rate units such as Mol rate, Wt rate or Gas Volume rate. The TOPVAPOR keyword specified without any value uses the TOPV value from the previous segment in the current segment.
RRATIO

The molar reflux ratio, defined as the ratio of condenser liquid product returned to the column on stage 2, over the total distillate, i.e. distillate liquid plus any overhead vapor. This specification will be overridden by a subsequent specification of DISTRATE. The molar reflux ratio for bulk liquid phase, defined as the ratio of condenser liquid product returned to the column on stage 2, over

or
LRRATIO

Chapter 19.3

BATCH DISTILLATION 960

the total distillate. This may be overridden by a subsequent specification of DISTRATE. This is same as RRATIO for VLE. LRRATIO also is available for use in a VLLE condenser. or
L1RRATIO

The molar reflux ratio for the L1 (lighter) liquid sub-phase. It is defined as the ratio of condenser lighter liquid (L1) product returned to the column on stage 2, over the total distillate. This specification is overridden by a subsequent specification of L1RATE. Available ONLY in a VLLE condenser. The molar reflux ratio for the L2 (heavier) liquid sub-phase. It is defined as the ratio of condenser heavier liquid (L2) product returned to the column on stage 2, over the total distillate, i.e. distillate liquid plus any overhead vapor. This specification is overridden by a subsequent specification of L2RATE. Available ONLY in a VLLE condenser. The total liquid distillate molar flow rate. Liquid distillate feeds the accumulator. This specification may be overridden by a subsequent RRATIO specification. The first DISTILL policy segment usually starts with the initialized column contents. It runs at zero liquid distillate flow (total reflux unless an overhead vapor is present) until the calculations reach steady state (see STEADYSTATE criterion under RUNUNTIL, described later). The total liquid distillate molar flow rate. Liquid distillate feeds the accumulator. It may be entered using any rate units, such as Mole rate, Wt rate or Liquid Volume rate. It is equivalent to DISTRATE for VLE thermo. This specification is overridden by a subsequent LRRATIO specification. The lighter liquid (L1) distillate molar flow rate. Liquid distillate feeds the accumulator. It may be entered using any rate units, such as Mole rate, Wt rate or Liquid Volume rate. This is available ONLY in a VLLE condenser. It is overridden by a subsequent L1RATIO specification. The heavier liquid (L2) distillate molar flow rate. Liquid distillate feeds the accumulator. It may be entered using any rate units, such as Mole rate, Wt rate or Liquid Volume rate. This is available ONLY in a VLLE condenser. It is overridden by a subsequent L2RATIO specification.

or
L2RRATIO

DISTRATE

or
LRATE

or
L1RATE

and
L2RATE

or
PREVIOUS Use this keyword to choose between DISTRATE or RRATIO

inherited from the previous policy segment. Even when phase-

Chapter 19.3

BATCH DISTILLATION 961

specific distillate specifications are specified, the model uses these (inherited) specifications in the current policy.
COOLANT

Include this option to enable using any supplied HX parameters when condenser duty calculations are requested in the current DISTILL action. The default is OFF. Supplies the identifier of a condenser coolant utility stream used by DISTILL to consider the rate, temperature and pressure drop. Each DISTILL segment can use a different stream as long as each stream is defined in the STREAM section of input data. This stream uses the thermodynamic METHOD set defined by the CMETHOD entry on the CONDENSER statement. Rate of the condenser coolant utility stream, supplied using any standard rate units. This is used to calculate condenser duty. It overrides any condenser TYPE declared in this DISTILL segment. Pressure difference used to calculate the duty of the condenser. when HX parameters when reboiler duty calculations are requested in the current DISTILL action. The default is OFF.

CSTREAM

CRATE

CDP

HEATMEDIA Include this option to enable using any supplied HX parameters

HSTREAM

Supplies the identifier of a reboiler heating medium stream used by DISTILL to consider the rate, temperature and pressure drop. Each DISTILL segment can use a different stream as long as each stream is defined in the STREAM section of input data. This stream uses the thermodynamic METHOD set defined by the HMETHOD entry on the REBOILER statement. Rate of the reboiler heating medium stream, supplied using any standard rate units. This is used to calculate reboiler duty. It overrides any TYPE declared for the reboiler in this DISTILL segment. Pressure difference used to calculate the duty of the reboiler.

HRATE

HDP

Chapter 19.3

BATCH DISTILLATION 962

Pressure Profile (required globally, optional for each segment)

PRESSURE(upres) stageno, value {/...}, or PSPEC PCON(upres) = value, and PPOT(upres) = value, DPCOL(upres) =value or DPSTAGE(upres) = value, {PTOP(upres) =value}, {DPTIME(utime) = value} {DPTIME(utime) = value}

Users must define the segment pressure profile using either a PRESSURE or a PSPEC statement. Stage pressures are not be varied by the batch distillation algorithm, but may be changed externally by CONTROLLERS, MVCs, OPTIMIZER unit operations, CASESTUDIES, and INTERACTIVE features.
PRESSURE

Declares pressures of individual stages. Pressures must be supplied for the top and bottom stages (condenser and stillpot). Optionally, pressures may be supplied for any intermediate stages. The pressure for any stage not defined is determined by linear interpolation from data given for the nearest stages above and below. The stage number for which a pressure value is supplied.
Allows supplying condenser pressure, column top stage pressure (below the condenser), and stillpot pressure. Also allows declaring the total pressure drop through all the intermediate column stages, or a uniform pressure drop on each stage. The pressure profile varies linearly with respect to stage number over the stillpot and column, and also over the condenser if PTOP is not supplied.

stageno
or PSPEC

PCON PTOP PPOT

The pressure in the condenser. The pressure at the top of the column (stage 2). The pressure in the stillpot. The pressure drop across the column. This drop includes the condenser if PTOP is not given. The pressure drop per stage, applied between the stillpot and condenser. If PTOP is given, it extends only to the column top stage. (Alias DPTRAY or DP). The time for pressure change from previous policy values. This option gradually applies the current pressure over time to smooth out any pressure discontinuities between the previous and current policy segments.

or
DPCOL

or
DPSTAGE

DPTIME

Chapter 19.3

BATCH DISTILLATION 963

SPECIFICATION and VARIABLE Statements

SPEC TEMPERATURE(utemp) or DTEMP(utemp) or PURITY(FRACTION, basis) or PERCENT or PPM and COMP = cnoi {,cnoj} {, / cnok / {cnom}/ }, and VALUE = value, and STAGE = stgno1, {stgno2}

SPEC and VARY are used to specify an internal dynamic controller. They must be used together. Only the proportional controller is available at present. SPEC refers to the set point of the controlled variable - the variable for which a value is specified.
TEMPERATURE VALUE STAGE DTEMP VALUE STAGE PURITY VALUE STAGE COMP The temperature of the single stage (specified by the STAGE entry) is specified to be the value of the VALUE entry. The temperature drop between the first and second stage numbers (set by the STAGE entry) is specified at the value given. The first, 'stageno1', must be greater than stageno2. The sum of compositions (fractions, percents or ppm; mole, weight or volume basis) on the single stage (set by the STAGE entry), for the components specified by COMP, is set to the value of the VALUE entry. For example, COMP=1, 3 / 6 / 8,10 implies (x1+ x2 + x3) + x6 + (x8 + x9 + x10).

VARY identifies the manipulated variable, which will be varied to meet the above specification.
VARY or DISRATE, DMINI(uMrate) = value, {CONTRGAIN = 1.0} RRATIO or DISTRATE RMINI RMAXI DMINI DMAXI CONTRGAIN and DMAXI(uMrate) = value,* RRATIO, RMIN = value, RMAX = value, (mole basis)

These identify the manipulated variable. RRATIO and DISTRATE are described above for the DISTILL statement. When manipulating RRATIO, these constrain the changes to the range between RMINI and RMAXI. When manipulating DISTRATE, these constrain the changes to the range between DMINI and DMAXI. Specifies the gain of the proportional controller. Gain (Rgain) is the ratio of the current value to initial value, Rgain = Vcur / Vinit where Vcur and Vinit refer to the current and initial values, respectively of the controlled variable.

Chapter 19.3

BATCH DISTILLATION 964

Stop Criteria for an Individual Policy Segment

RUNUNTIL criteria are conditions that stop an individual policy segment. This

contrasts to the general stop criteria, which remain in effect for all segments in the operating policy. Multiple RUNUNTIL statements are allowed in each POLICYSEG group of statements.
RUNUNTIL or or or STEADYSTATE TlME(utime) = value DTIME(utime) = value AMOUNT(basis, uwt, uliqvol) = {cnoi, cnoj,} value {/...}, IN = POT or TOPV or INSTDIST or ACCUM { / option / ...} EITHER or {APPROACH =ABOVE or { / option / ...}} BELOW GOTO=psegID {/...} or FRACTION or PURITY (PERCENT or, basis) = cnoi, {cnoj,} value {/...}, PPM IN = POT or TOPV or INSTDIST or ACCUM { / option / ...} EITHER or {APPROACH =ABOVE or { / option / ...}} BELOW GOTO=psegID {/...} or TEMPERATURE(utemp) = value,* IN = POT or TOPV or INSTDIST or ACCUM { / option / ...} EITHER or {APPROACH =ABOVE or { / option / ...}} BELOW GOTO=psegID {/...}

Each stop criterion requires a separate RUNUNTIL statement. For example, to declare both DTIME and PURITY as stop criteria, two RUNUNTIL statements are required.
STEADYSTATE Switch to true when process conditions have reached steady state. Allowed only for operation at zero liquid distillate rate. TIME DTIME Switch to true when the cumulative process time, since the start of the simulation, reaches the specified value. Switch to true when the incremental time within the present policy segment reaches the specified value.

The criteria STEADYSTATE, TIME, DTIME, AMOUNT, PURITY, and TEMPERATURE have logical switches associated with them. The switches are initialized to

Chapter 19.3

BATCH DISTILLATION 965

False. Whenever a criterion is satisfied, its associated logical switch is set to True. A single True switch within a policy segment is sufficient to terminate a DISTILL action. When a sequential segment is complete, calculations normally continue at the start of the next sequential segment (in order of the input data). This branching may be modified by using GOTO statements (see below).
AMOUNT or PURITY or TEMPERATURE IN APPROACH GOTO Refer to the topic General Stop Criteria earlier in this chapter for a description of these entries.

The ENDCUT action is used to dump the accumulator into a product. This action will not be executed until a RUNUNTIL has terminated a DISTILL policy segment , ENDCUT is allowed only in a sequential policy segment. ENDCUT is aliased to DUMPACCUM. ENDCUT PROD PHASE PROD = sid, PHASE =BULK or L1 or L2

Refers to the stream identifier used as a product ID on the PRODUCT statement. Refers to the phase being dumped into the product ID. If Phase statement is not given, it is assumed that Bulk liquid is dumped into the stream. For VLLE condenser, L1 and L2 are allowed. Since we need 2 streams, 2 ENDCUT statements are allowed for each policy in VLLE.

The GOTO statement is used for straightforward transfer to another segment of the operation policy. This is useful if the policy is divided into alternative blocks. The GOTO will not be executed before all other activities within a policy segment are complete. GOTO is allowed only in a sequential policy segment. GOTO PSEG = psegID

Chapter 19.3

BATCH DISTILLATION 966

19. 3 BATCHFRAC ALGORITHM

Keyword Summary Unit Identification (required)
BATFRAC UID=uid, {NAME = text}

Column Parameters (required)

PARAMETER TRAYS = i (Alias COLTRAY - value 0 or greater) or STAGES = i (value must be 2 or greater) MAXTIME (unit) = value (default is 10 hours) CYCLETIME (unit) = value (default is 1 hour)

Notes: 1. Keywords TRAYS and COLTRAYS indicate the number of actual trays i. Keyword STAGES refers to the theoretical stages, i+2 2. The Maximum Policy Run Time (MAXTIME) defaults to 10.0 hours. 3. Batch Cycle Time (CYCLETIME) defaults to 1.0 hour. Flow rates of all Dump streams are calculated using this Batch Cycle Time.

Column Policy Parameters (optional)

POLPARAM MCG= i, MDRW=i, MTGRUNU=i, MDSTS=i, MCTCNO=i, MREC=i, MDUM=i, (number of Charge statements) (number of Draw statements), (number of Run Until statements), (number of Distil statements), (number of Control statements), (number of Recycle statements), (number of Dump statements)

During import, the default maximum number of each statement (Charge, Draw, Distill, etc.) allowed in a BATCHFRAC unit is 20. To import a BATCHFRAC unit with more than 20 of any of the above statements, it is necessary to use the POLPARAM card to increase the limit. For example, to import a problem that includes 23 dump cards, the input file should include the following statement:
POLPARAM MDUM=23
values given are defaults

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 19.3

BATCHFRAC

967

Feeds (required)
FEED sid, sid
BATCHFRAC

Products (optional)
PRODUCT ACCUM = prodsid, accumname {/ prodsid, accumname /,} COLCONTENTS / HEEL = prodsid, {OVHD = prodsid,} {DUMP = prodsid / prodsid }

2.

1. When the PRODUCT statement is omitted, default streams are attached for the main accumulator and the column contents. The first pair of arguments for the ACCUM keyword refer to the main accumulator attached to the first stage.

Thermodynamic Set Selection (optional)

METHOD SET = setid {, stageno/...} 1. Three phase (VLLE) problems require a VLLE thermodynamics method set on the condenser. 2. VLE problems requires all stages to use VLE thermodynamics only. VLLE problems allow VLE method sets on stages without decants. 3. Stages omitted from the SET are assigned the first available VLE or VLLE thermodynamic method in the BATCHFRAC unit.

Pressure (required)
PRESSURE or PSPEC or PPOT (unit) = value PCON (unit) =value, {PTOP (unit) = value,} DPSTAGE (unit) = 0.0 or DPCOL (unit) = value (unit) stageno, value/.

Pressure must be specified for the first and last stage. Pressures are linearly interpolated between specified stages.

{ } entries are optional ( ) keyword qualifiers underlined keywords are default. Chapter 19.3

values given are defaults

BATCHFRAC

968

Calculation Method Selection

INTEGRATION STEPSIZE = value, (default 1.0sec The step size is always in seconds) MAXSTEP = value, (default 1.0e+6sec The step size is always in seconds)

For stiff problems, a value of 1800 sec or less usually helps converge many of the problems. It may degrade the performance of the simulator and take more time to solve.
MAXTRF = value, TOLTRF = value, (Max no. of total reflux iterations default = 100) (Total reflux algorithm tolerance default = 1e-4)

TOLERANCE = value, (Integration Tolerance default = 1e-4) MBROY = value, (Maximum number of variables converged by the Broyden method in the outside loop default = 200) MAXIL = value, (Maximum number of inside loop iterations, default = 25) MAXOL = value, (Maximum number of outside loop iterations, default = 100)

TOLIL = value, (inside loop tolerance, default = 1e-6)

(Note: The inside loop tolerance can not be specified greater than 1e-6. Else it will reset to 1.0e-6 during runtime with a message saying so).
TOLOL = value, (outside loop tolerance, default = 1e-5)

NSMAX = value,

(Maximum number of integration steps per operation step default = 2000) (Check for dry stages default = ON)

DRYCHECK = ON/OFF

The inside loop tolerance can not be specified greater than 1e-6 or else it will reset to 1.0e-6 during runtime with a relevant message .

Initial Estimate Generator (optional)

ESTIMATE MODEL= {BUBBLE or LINEAR}

Initial Estimates (optional)

TEMPERATURE CESTIMATE(L) CESTIMATE(V) stageno, value/.. stageno, x1, x2, . / . stageno, y1, y2, ./ .

Chapter 19.3

BATCHFRAC

969

If estimates are provided, it is mandatory to provide estimates for the first stage.

Condenser Type and Specification (optional)

CONDENSER TYPE =BUBB or MIXED or PART or TFIX, TEMP (utemp) = value, (for TFIX condenser only) or TEMP (utemp) = value, (for MIXED condenser) or VFRA (ubasis) = value (for MIXED condenser) (Basis= M, Wt)

When the global condenser is of Partial or Mixed type, for the first Total Reflux policy (or the Total Reflux part of a first BOTH type of policy), treats the condenser as a Bubble point condenser, and the calculations internally sets the total distillate flow rate to zero.
1. 2.

VLLE problems allow CONDENSER types BUBB & MIXED only. For VLLE problems, the allowed basis for Vapor Fraction (with MIXED type condenser) is mole only.

Stage Liquid Holdup Specification (required)

HOLDUP (basis, unit) stageno, value/. HCOND (basis, unit) =value (M, Wt, LV basis) (Alias LHOLD) or HLDSPEC HCOND (basis, unit) =value, HTRAY (basis, unit) =value

1. Specifying holdup of first stage (condenser), second stage (first tray) and the penultimate stage (tray above the stillpot) is mandatory. 2. Holdup is not linearly interpolated. For the stages where holdup is not specified, the holdup of the preceding specified stage is used. For example, the holdup of stage 2 is used for the succeeding stages until specified again. If holdup of stage 7 is specified, then holdup of stage 7 and the ones below it have the same holdup until specified again.

Accumulator Holdup Specification (optional)

ACCUMMAIN TYPE = STANDARD / DIFFERENTIAL HOLDUP (basis) = value (Basis = M / WT / LV)

Chapter 19.3

BATCHFRAC

970

1. This specification is applicable for the main accumulator only. 2. HOLDUP should be specified only when the accumulator is of DIFFERENTIAL type. 3. A STANDARD type accumulator has no limitation on its capacity or holdup. 4. The DIFFERENTIAL accumulator cannot be filled beyond the specified holdup. The behavior of the Differential Accumulator in relation to the Rununtil criterion specified in a policy is as follows: a) For a Rununtil criterion specified as a purity of the Main Accumulator contents: The policy runs until the main accumulator holdup equals the specified differential accumulator holdup. If the run-until criterion is met or crossed, the simulation is considered to be converged. Otherwise, the simulation terminates. b) For any other Rununtil criterion: The simulation is solved when (i) the Rununtil criterion is met, and (ii) the main accumulator holdup does not exceed the specified differential accumulator holdup. Otherwise, the simulation terminates.

Heaters/Coolers (optional)
DUTY(uduty) stageno, value/ .. 1. 2.

The range for stage numbers is: 2 to N-1. Heaters & Coolers are not applicable to TOTAL REFLUX policy.

Decanters (optional)
DECANTER stageno, accumname / ..

1. Applicable only for 3 phase (VLLE) problems. 2. It is necessary to define Decanter on Stage 1, i.e., the condenser. 3. All Decanter stages should have VLLE thermo defined. 4. The specified decanter location (stage number) would be used in all the policies.

Output Options (optional)

Chapter 19.3

BATCHFRAC

971

PRINT PRINT

HISTORY = NONE / PART / ALL BASIS = M/WT/V

Snapshots Reports: OVERALL STAGESUM (alias COLUMN) TRAYCOMP ACSUMMARY ACCOMPOSITION Time Profile Reports: TEMPERATURE LRATE VRATE LFRAC VFRAC Modifiers: COMP = cnoi { / cnoj / cnok / cnom /...}

STAGE = stagenoi {,stagenoj} /... PSEG = pseg{,freq}/... FREQ (tunit) = freq (default: 15 minutes) TIME (tunit) = timeI {,timej, freq}/...
B B B B

1. 2. 3. 4. 5. 6.

Multiple PRINT cards are allowed. By default only OVERALL & STAGE SUMMARY snapshots at the beginning and end of policy are printed for all policies. When specified tray loadings, tray temperatures and tray compositions are printed for all components and all stages by default. Default times for Time Profile Reports are the beginning and end of each policy. By default, the Decant summary is provided for VLLE problems and it can not be turned off. By default, the Reaction summary (reaction rates and heats of reaction) is provided for Reactive Batch Distillation problems and it can not be turned off.

Operation Policy Specifications (required)

POLICYSEG
PSEG ID = pseg, TYPE = STANDARD / TOTREFLUX / BOTH

Chapter 19.3

BATCHFRAC

972

The first policy should not be of STANDARD type.

Thermodynamic Set Selection (optional for policies)

METHOD SET = setid {, stageno/...}

Not allowed for first policy. For VLLE problems, condenser and stages connected to Decanters should be assigned to a VLLE thermo method. 3. For a VLE problem it is necessary that all the stages are specified a VLE thermo only. VLLE problems can have VLE thermo assigned to stages without decanters. 4. While specifying thermodynamic methods stage wise, the unspecified stages are assigned the first available VLE or VLLE thermodynamic method based on the BATCHFRAC unit.
1. 2.

Pressure Profile (optional for policies)

PRESSURE (upres) stageno, value/... DLTIME = value (Delay Time default is 1.5 sec, range is >1.5 sec) DPTIME = value (Ramp Time default 100 sec, range is >5 sec) or PSPEC PCON(unit) = value, {PTOP(unit) =value,} DPSTAGE (unit) = 0.0 or DPCOL (unit) =value or PPOT (unit) = value DLTIME = value (Delay Time specified in seconds default is 1.5 sec, range is >1.5 sec) DPTIME = value (Ramp Time specified in seconds default is 100 sec, range is >5 sec)

Note: Policy pressure specification is not allowed for first policy.

Stage Liquid Holdup Specification (optional for policies)

HOLDUP(WT or LV, uwt, uliqvol ) stageno, value/. HCOND(WT or LV, uwt, uliqvol) =value (Alias LHOLD) or HLDSPEC HCOND (WT or LV, uwt, uliqvol) =value, HTRAY (WT or LV, uwt, uliqvol) =value 1.

Holdup specification is not allowed for standard type of

policy.

Chapter 19.3

BATCHFRAC

973

2. Not allowed for the first policy.

Condenser Type Specification (optional for policies)

CONDENSER TYPE =BUBB or MIXED or PART or TFIX, TEMP (unit) = value (for TFIX condenser) or VFRA (basis) = value (for MIXED condenser) (basis = mass/mole)

1. Not allowed for first policy. 2. When the policy condenser is specified as Partial or Mixed type for a Total Reflux policy, the condenser is treated as a Bubble point condenser as the calc internally sets the total distillate flow rate to zero. 3. If in policy k (of Standard type) the condenser is of Partial or Mixed type, then for policy k+1 which of Total Reflux type, the condenser is treated as a Bubble point condenser. For policy k+2 which is of Standard type, the condenser would be treated as defined in policy k. 4. For VLLE problems the allowed CONDENSER types are BUBB & MIXED only. 5. For VLLE problems, the allowed basis for Vapor Fraction (with MIXED type condenser) is mole only.

Heaters / Coolers (optional for policies)

DUTY stageno, value/ ..(Stageno range: 2 to N-1) NODUTY

1. Not allowed for the first policy. 2. The NODUTY card is to turn off all Heaters / Coolers for the current and subsequent policies until specified again using the DUTY card. 3. These two cards are mutually exclusive. 4. Heaters & Coolers are not applicable to TOTAL REFLUX kind of policies.

Reactions (optional)
RXTRAY ID=reactionid, TRAY=stage1, {stage2}/ NORXTRAY

1.

Not allowed for the first policy.

Chapter 19.3

BATCHFRAC

974

2.

The NORXTRAY card is to turn off all reactions for the current and subsequent polices until specified again using the RXTRAY card 3. These two cards are mutually exclusive. 4. Reactions are not applicable to the TOTAL REFLUX kind of policies. 5. Only one reaction set is allowed per stage. Reactions are allowed on all stages including condenser & reboiler. 6. Multiple RXTRAY cards need to be used to specify different reaction sets for different stage(s) in the BATCHFRAC column.

Charge
CHARGE FEED = sid, CHGID = chgid, DTIME (utime) = value, AMOUNT (WT or LV, uwt, uliqvol) = value, RATE (urate) = value, STILLPOT (alias POT) or STAGE = stageno, NOTSEPARATE or SEPARATE

1. For the first policy, it is compulsory to have an instantaneous feed or feed specified as rate over a time period. 2. Continuous feeds are not allowed for TOTAL REFLUX kind of policies. 3. A feed stream can be used only two times in a policy once for specifying an instantaneous feed and once for specifying a continuous feed. 4. The keywords SEPARATE & NOTSEPARATE keywords can be used only with continuous feeds.

Distill Specifications
DISTILL

1)

Total Reflux Specification (valid for TOTAL REFLUX & BOTH kind of policies):
TRFBOILUP (basis, rate) = value, (M, WT, GV basis)

2)

Distillate Specifications (valid for STANDARD & BOTH type of policies):

BOILUPRATE (basis, rate) = value, (M, WT, GV basis) or QREB (unit) = value or RRATIO / LRRATIO = value or DISTRATE / LRATE (basis, unit) = value, (M, Wt, LV basis) or QCOND (unit) = value (not applicable for VLLE case)

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or RERATE (basis, unit) = values (applicable for VLLE case only)

For the Distill spec of the first policy the Total Reflux specification is defaulted to 10% of still pot contents per hour. 1. Only one DISTILL card is allowed per policy. 2. For any TOTAL REFLUX type of policy, only Total Reflux Boilup rate is necessary. 3. For STANDARD type policy, only Distillate Specifications are necessary. 4. For BOTH type of policy, both types of specifications necessary. 5. For VLE problems two Distillate Specifications are necessary whereas for VLLE problems only one Distillate Specification is necessary. 6. The following table details the valid pairs of Distillate Specifications for VLE cases:
TABLE 19.3-1 VALID PAIRS OF DISTILLATE SPECIFICATIONS FOR VLE CASES D D RR BR QC QR X X X X RR X X X X BR X X QC X X QR X X

a) b) c) d) e)

Distillate Rate Reflux Ratio Condenser Duty Reboiler Duty Boilup Rate

(D) (RR) (QC) (QR) (BR)

RunUntil Criterion
RUNUNTIL TlME (utime) = value or AMOUNT (WT or LV, uwt, uliqvol) = value or PURITY (FRAC or PERCENT or PPM or PPB, basis) = cnoi, {cnoj,} value { / cnoi, {cnoj,} value / } or TEMPERATURE (utemp) = value, Evaluated at ACCUMNAME=accumname, or POT or STAGE = stageno, With APPROACH = ABOVE, or BELOW (Required field)

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1. Only one RUNUNTIL specification allowed for per policy. 2. Rununtil criterion AMOUNT can be specified for any accumulator or still pot. APPROACH can not be specified with AMOUNT run until criterion. 3. Rununtil criterion TEMPERATURE can be specified on a stage or still pot. The APPROACH needs to be defined. 4. Rununtil criterion PURITY can be specified for accumulator, still pot or stage. The APPROACH needs to be defined.

Draw
DRAW STAGE=stageno, PHASE =L / V, RATE (basis, urate) = value, ACCUM=accumname,

1. From any stage only 2 draws, one for each phase is allowed. 2. Draw from the first stage (condenser) is not allowed. 3. For VLLE type of problems, DRAW cards are not allowed on any stage.

Spec
SPEC or PURITY (fraction/percent/ppm/ppb, basis) VALUE = value STAGE = stageno COMP = cnoi, {cnoj,} TEMPERATURE (utemp)

Vary
VARY RRATIO, MINI = value, MAXI = value, or DISTRATE (unit), MINI = value, MAXI = value, or QCOND (unit), MINI = value, MAXI = value, or QREB (unit), MINI = value, MAXI = value, or BOILUP (unit), MINI = value, MAXI = value, {CONTRGAIN = value (Default = 1.0)} INTEGRALTIME = 1.0e+6 DERIVTIME = 0.0

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MANVARLAG = 0.0 MEASURELAG = 0.0)

1. A SPEC should be always associated with a VARY. 2. Only one pair of Spec-Vary can be given. 3. Use the controller is to keep a tray temperature or a stage composition at some set point value while the batch distillation column is running. The controller makes continual adjustments as process conditions change when products are withdrawn from the column. The controller does not override the Rununtil spec by exiting the moment the controller spec is met. It continues to execute while the dynamic simulation progresses. 4. The controller manipulated variable should be one of the distill specifications. 5. The manipulated variables distillate rate & boil up rate can be specified in molar units only. 6. Controller is not allowed with VLLE problems.

Decant
DECANT STAGE=stageno, LHLDP (M or WT or LV) = value, L1RFRAC=value, L2RFRAC=value DTBB (unit) = 0.0 or TEMP (unit) = value {L1RSTG=stageno, L2RSTG=stageno PRESSURE (unit) = value}

2. 3. 4.

Return stages for liquid 1 & liquid 2(L1RSTG & L2RSTG) default to the next stage. The decanter temperature defaults to zero degrees sub-cooling, i.e. DTBB = 0.0. If decanter PRESSURE is not specified, the decant stage pressure is used. Return fractions (L1RFRAC & L2RFRAC) are in mole basis.
1.

Dump
DUMP PROD = prodsid, ACCUM = accumname,

1. Dumps are not allowed in the FIRST policy. 2. The contents of an accumulator can be dumped in the subsequent policies only.

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3. Unused accumulators (accumulators not assigned by any DRAW statement) can not be dumped. 4. A dump stream can be used only once in the simulation.

Recycle
RECYCLE accumname, accumfrac, ppsegid/

1. This card is used to recycle material from an Accumulator to the reboiler. The Accumulator must have been dumped in a prior policy. 2. The argument ppsegid is the id of the policy segment in which the accumulator has been dumped.

General Information Summary

BATCHFRAC is the unit operation framework for batch distillation as a rigorous model for simulating multistage batch distillation columns. BATCHFRAC utilizes a robust and efficient algorithm to solve the unsteadystate heat and material balance equations that accounts for the behavior of batch distillation processes. Rigorous heat balances, material balances, and phase equilibrium relationships are applied at each stage. BATCHFRAC can handle a wide variety of batch distillation problems, including these systems: Narrow-boiling Wide-boiling Highly non-ideal Three-phase Reactive

BATCHFRAC can observe the presence of a free-water phase in the condenser, or of any second liquid phase anywhere in the column. BATCHFRAC has complete flexibility in addressing inter-stage decanters. BATCHFRAC can be used to simulate batch distillation columns with equilibrium-controlled reactions or rate-controlled reactions. These reactions can occur on any stage, including the reboiler and condenser. BATCHFRAC assumes the following conditions: Equilibrium stages are used. (However, you can specify vaporization efficiencies.) There is constant liquid holdup and no vapor holdup.

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Column hydraulics are not modeled.

BATCHFRAC also handles the presence of: A free-water phase in the condenser Two liquid phases anywhere in the column Equilibrium or rate-controlled chemical reactions on any stage, including the reboiler and condenser BATCHFRAC does not model column hydraulics.

Specifying BATCHFRAC
BATCHFRAC numbers stages from the top down, commencing with the condenser. The distillation operation is exemplified by a series of sequential operation steps. BATCHFRAC performs a total reflux calculation at the beginning of the first operation step. BATCHFRAC has two types of data specifications: Column setup Column operation

Conventions
Stage numbers
Stages are numbered from the top down. In the column itself, a stage corresponds to an ideal (theoretical) tray. The condenser and the reflux splitter constitutes the first stage (stageno = 1) and the stillpot as the last.

Input Description Unit Identification (required)

BATFRAC UID=uid, {NAME = text}

The UID and NAME keywords are common to all unit operation headers and are documented in Section 10.2.

Column and Calculation Parameters (required)

PARAMETER TRAYS = i (Aliases COLTRAYS - value 0 or greater) or STAGES = i (value can be 2 or greater) MAXTIME (unit) = 10.0

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CYCLETIME (unit) = 1.0

The PARAMETER statement sets the number of trays in the column or the total number Of stages, and the time interval for updating the energy balance during active policy segments.
COLTRAY

This entry or STAGE is required. COLTRAY specifies the number of trays in the column only excluding the condenser and the stillpot. Anywhere from zero to 97 trays are allowed. TRAY is an alias for COLTRAY. The total number of stages is calculated by adding two to the COLTRAY specification. So, for COLTRAYS=i (or TRAYS=i), the total number of theoretical stages is i+2. This entry or COLTRAY is required. The keyword STAGES refers to the number of theoretical stages, including condenser and reboiler. Anywhere from two to 99 stages are allowed. The maximum simulation time allowed for a policy. On reaching this time the integration for the policy will terminate normally, regardless of the state of run-until criterion of the policy segment. Only one MAXTIME specification is allowed. The Maximum Policy Run Time (MAXTIME) has a default value of 10.0 hours. The cycle time specification is used to calculate the flow rates of the product streams of the BATCHFRAC unit. The final contents of all the streams are divided by the cycle time to obtain a flow rate. Batch Cycle Time (CYCLETIME) has a default value of 1.0 hours. The flow rates of all the Dump streams would be calculated using this Batch Cycle Time.

STAGE

MAXTIME

CYCLETIME

Column Policy Parameters (optional)

POLPARAM MCG= i, (No. of Charge cards) MDRW=i, (No. of Draw cards), MTGRUNU=i, (No. of Run Until cards), MDSTS=i, (No. of Distil cards), MCTCNO=i, (No. of Control cards), MREC=i, (No. of Recycle cards), MDUM=i, (No. of Dump cards)

During import, the maximum number of each of the cards (Charge, Draw, Distill, etc.) that can be specified in a BATCHFRAC unit is 20 by default. If the user would like to import a BATCHFRAC unit with more than 20 cards of

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any of the above cards then it is necessary to use the POLPARAM card to increase the limit. Suppose there is a problem in which there are 23 dump cards. The corresponding input file should have the following card:
POLPARAM MDUM=23

Feeds (required)
FEED sid, sid, ...

The feeds are input streams to the BATCHFRAC unit operation which serve as sources from which the actual charges, defined in the Operation Policy, will be taken. An unlimited number of feeds are allowed. The composition of all charges to the BATCHFRAC unit are determined from the specified stream composition. The thermal state of all the instantaneous charges (even if specified as rate over a time period) to the BATCHFRAC unit are set to the bubble point condition at the still pot pressure. However for continuous charges the specified stream thermal conditions are utilized. sid Stream identifier as supplied on the PROPERTY statement or as a product from any PRO/II unit operation.

Products (Optional)
PRODUCT ACCUM = prodsid, accumname {/prodsid, accumname /,} COLCONTENTS / HEEL = prodsid, {OVHD = prodsid,} {DUMP = prodsid/prodsid/ }

The PRODUCT statement identifies all of the real products from the batch process. Any product referred to in the operation policy must be declared with the PRODUCT statement. The PRODUCT is optional. If the PRODUCT card is not specified, then default streams for the main accumulator and the column contents / heel are attached. The HEEL stream, at the end of the simulation, would contain the holdups from the condenser & column trays and the un-distilled contents of the still pot. At the end of the simulation the MAIN ACCUMULATOR stream would contain the final contents of the main accumulator, provided it is not dumped before the simulation is completed. prodsid Stream identifiers are defined on the PRODUCT statement. The user is free to specify from one to twelve alphanumeric characters as a product ID. If a MIXED condenser is specified, the vapor overhead from the condenser will be collected in this product during active policy segments.

OVHD

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HEEL

At the end of the simulation, the heel in the pot and column tray holdups will be combined into this product. At the end of the simulation, the contents of the accumulator and the reflux splitter are combined into this product.

ACCUMULATOR

DUMP

During simulation, the contents of any accumulator may be emptied (dumped) so the accumulator can be reused to collect a different fraction of the distillation. This is done by emptying the stream into the pre-defined dump stream. The stream names given under this keyword can be used only for dumping of the products. Once a stream is used, it cannot be reused. The stream flow rate is calculated by using batch cycle time defined elsewhere. Use a slash to separate stream ID entries when declaring more than one dump stream.

Thermodynamic Set Selection (optional)

METHOD SET = setid {, stageno/... }

The thermodynamic method set may be redefined for each stage. setid stageno The METHODS set may be defined in the THERMODYNAMIC DATA category The last stage for which this set is valid.

Further description is the same as presented in Chapter 12.1, COLUMN INPUT. Notes: For a three phase (VLLE) problem it is necessary to specify VLLE thermo on the condenser and stages connected to Decanters. 2. For a VLE problem it is necessary that all the stages are specified a VLE thermo only. VLLE problems can have VLE thermo assigned to stages without decanters. 3. While specifying thermodynamic methods stage wise, the un-specified stages are assigned the Pro/II default thermodynamic method.
1.

Pressure Profile (required)

PRESSURE(upres) stgno, value/... or PSPEC PCON(unit) = value, {PTOP(unit) =value,} * PPOT(unit) = value or DPCOL(unit) =value or DPSTAGE(unit) = value

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The column pressure profile must be defined on either a PRESSURE or PSPEC statement. Stage pressures may not be varied by the batch distillation algorithm, but may be changed external to the unit by CONTROLLERS, MVCs and OPTIMIZER unit operations, and CASESTUDIES and INTERACTIVE features.
PRESSURE The pressure is specified for each individual stage. Pressures

must be given for me top and bottom stages (condenser and stillpot). Optionally, pressures may be given for any intermediate stage. The pressure for any stage not defined is determined by linear interpolation from data given for the nearest stages above and below.
PSPEC

Condenser pressure, column top pressure (optional), and pressure drop or bottom pressure are specified. The pressure profile varies linearly with respect to stage number over the stillpot and column, and also over the condenser if PTOP is not given. The pressure in the condenser. The pressure at the top of the column (stage 2).

PCON PTOP PPOT DPCOL

The pressure in the stillpot. The pressure drop across the column. This drop includes the condenser if PTOP is not given. DPSTAGE The pressure drop per stage. This applies between the stillpot and condenser unless PTOP is given, in which case it extends only to the column top stage aliased to DPTRAY and DP.

1. 2.

Pressure needs to be specified for the first and last stage. Pressures are linearly interpolated between specified stages.

Calculation Method Selection (optional)

INTEGERATION STEPSIZE = value, (default 1.0sec The step size is always in seconds) MAXSTEP = value, (default 1.0e+6sec The step size is always in seconds) (Note: For stiff problems a value of 1800 sec or lesser would help converge many of the problems. It may degrade the performance of the simulator, i.e. it would take more time to solve.) MAXTRF = value, (Max no. of total reflux iterations default = 100)

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TOLTRF = value, (Total reflux algorithm tolerance default = 1e-4) TOLERANCE = value, (Integration Tolerance default = 1e-4) MBROY = value, (Maximum number of variables converged by the Broyden method in the outside loop default = 200) MAXIL = value, (Maximum number of inside loop iterations, default = 25) MAXOL = value, (Maximum outside loop iterations, default = 100) TOLIL = value, (inside loop tolerance, default = 1e-6) (Note: The inside loop tolerance can not be specified greater than 1e-6. Else it will reset to 1.0e-6 during runtime with a message saying so). TOLOL = value, (outside loop tolerance, default = 1e-5)

NSMAX = value, (Max. no. of integration steps per operation step default = 2000) DRYCHECK = ON/OFF (Check for dry stages default = ON)

Initial Estimate Generator (optional)

ESTIMATE MODEL= {BUBBLE or LINEAR} The initial estimate generator estimates the compositions and temperatures on each stage, including the condenser and reboiler. Two models are available. BUBBLE

The default BUBBLE option initializes temperatures for each tray using bubble point flashes. The first bubble point flash is the still pot using the charge composition. The bubble point vapor composition from the still pot is used as the liquid composition for the tray above the still pot. Next, the bubble point of this stage is calculated, and the vapor temperatures and compositions are propagated up to the next stage. All stages in the column are estimated by using the same procedure. The LINEAR option initializes temperatures for the still pot and the condenser using bubble point flashes. A simplified material balance is performed, taking into account the holdups on the trays to determine the condenser composition. Once the condenser composition is determined, the bubble point temperature of the condenser is calculated. Then the temperature of the trays between the condenser and the still pot are estimated by interpolation.

LINEAR

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Initial Estimates (optional)

TEMPERATURE CESTIMATE(L) CESTIMATE(V) stageno, value/.. stageno, x1, x2, . / . stageno, y1, y2, ./

Highly non-ideal systems may require a better starting point than is possible by conventional initial estimate generators.
TEMPERATURE Stageno Value CESTIMATE(L)

This statement provides temperature estimates for individual trays The stage number Value of Temperature The CEST(L) statement supplies liquid composition estimates for individual trays (or stages). The purpose is to provide a closer starting point for algorithms for highly non-ideal and difficult to solve distillation problems. Very few problems require this level of estimation to achieve solution.

CESTIMATE(V)

The CEST(V) statement supplies vapor composition estimates for individual trays (or stages). The purpose is to provide a closer starting point for algorithms for highly non-ideal and difficult to solve distillation problems. Very few problems require this level of estimation to achieve solution. The mole fraction of component i on a stage in the liquid phase (x) or vapor phase(y).

x1, y1

Example: E s timate the vapor and temperature profiles .

TEMP 1, 100 / 2, 140 / 15, 250/ 21, 330 CEST(L) 2, 420 /15, 420 / 16,380 / 21, 450

Condenser Type and Specification (optional)

CONDENSER or VFRA (M or Wt) = value (for MIXED condenser only) TYPE =BUBB or MIXED or PART or TFIX,

TEMP (unit) = value (for TFIX condenser only)

A condenser is always present. By default it will yield condensate at its bubble point. At present the condenser is limited to a single liquid phase.

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TYPE

Defines the condenser type. BUBBLE type of condenser is the default condenser where all the nd vapor coming from 2 stage is condensed to liquid at its bubble point. The MIXED condenser Is to be operated at specified vapor fraction (VFRAC). VFRAC keyword is mandatory if MIXED type of condenser is defined. The PARTIAL condenser will condense only reflux portion of the vapor coming from stage 2. The distillate specified will be taken out as vapor product from stream defined by OVHD in the products card. Hence OVHD is a mandatory keyword when a PARTIAL condenser is specified. TFIX or sub-cooled condenser is defined for cooling liquid further than its bubble point. The distillate and reflux are sub-cooled in this type of condenser specification. TEMP keyword is mandatory for TFIX condenser.

TEMP VFRACTION

Defines the condenser temperature for a MIXED or a TFIX condenser. Vapor fraction that is required for MIXED type of condenser. Volume basis for VFRAC is not allowed.

Stage Liquid Holdup Specification (required)

HOLDUP (basis, unit) stageno, value/ HCOND (M or Wt or LV, unit) =value or HLDSPEC HCOND (basis, unit) =value, HTRAY (basis, unit) =value (Alias LHOLD)

The amount of liquid contained on the column trays and in the reflux splitter must be defined on either a HOLDUP or HLDSPEC statement. Usually the most realistic basis for these definitions will be the volume basis.
HOLDUP

This specifies the holdup for each individual stage except the still pot. Holdups must be given for the top stage (the reflux splitter stage 1) and for the bottom stage of the column (stage N-1). Optionally, holdups may be given for any intermediate stage. Stage holdups are not interpolated. As assigned holdup applies to all stages below it until another assigned holdup is found. The HOLDUP statement also accepts HCOND, L1CH and L2CH keywords that declare separate or phase-specific holdup values.

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HLDSPEC HCOND HCOND HTRAY

The holdup is specified for the reflux splitter. All holdups for column trays are given a constant value. The holdup in the condenser {actually in the reflux splitter). Alias is LHOLD. The holdup in the condenser (actually in the reflux splitter). It can take any volume units basis such as Moles, Wt, Liquid Volume. A constant value for the holdup of each column tray.

Holdup is not linearly interpolated like pressure. The holdup of stage 2 is used for the succeeding stages until specified again. If holdup of stage 7 is specified, then holdup of stage 7 and the ones below it have the same holdup until specified again.

Accumulator Holdup Specification (optional)

The following form is for DIFFERENTIAL type only.
ACCUMMAIN TYPE = STANDARD / DIFFERENTIAL HOLDUP (M or Wt or LV) = value

The following form is for the main accumulator only.

ACCUMMAIN TYPE

A STANDARD type accumulator has no limitation on its capacity or holdup.

The DIFFERENTIAL accumulator cannot be filled beyond the specified holdup. HOLDUP card is must for this type of accumulator. The behavior of the Differential Accumulator in relation to the Rununtil criterion specified in a policy is as follows: a) For a Rununtil criterion specified in terms of purity evaluated as Main Accumulator contents: the policy runs until the main accumulator holdup equals the specified differential accumulator holdup. At this point, if the run-until criterion is met or crossed, the simulation is considered to be converged. Otherwise, the simulation terminates. b) For any other Rununtil criteria the simulation is solved when (i) the Rununtil criterion is met and (ii) the main accumulator holdup does not exceed the specified differential accumulator holdup. Otherwise, the simulation terminates.
HOLDUP

Specify HOLDUP only when a DIFFERENTIAL accumulator is configured. It can take any volume units basis such as Moles, Wt, Liquid Volume.

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Heater (optional)
DUTY (basis) stageno, value/ .. (stageno range: 2 to N-1)

All heating and cooling duties are defined on the DUTY statement. An unlimited number of duties may be defined, and multiple duties may be provided on a single statement. (Duty in millions of energy/time units). Heaters & Coolers are not applicable to TOTAL REFLUX policies.
stageno

The tray on which the heater/cooler DUTY exists. The range for stage numbers is: 2 to N-1. The duty in millions of energy per time units. A negative value is a for cooling duty.

value

Decanters (optional)
DECANTER stageno, accumname / ..

DECANTER A decanter for a VLLE system operates in the following manner.

Liquid from a stage is drawn to the decanter, condensed to all liquid, and separated into L1 and L2 sub-phases. Part of the L1 and L2 phase is recycled back to the column, based on the DECANT specification in the policy. Consequently, it is applicable only for 3 phase (VLLE) problems. All Decanter stages must use a VLLE thermodynamic methods set. Because a decanter has a holdup, it is similar to having another stage in the column while calculations are in progress. stageno Stage number(s) on which decanters are defined. It is necessary to define a Decanter on Stage 1,(the condenser). The specified decanter location (stage number) is used in all the policies. accumname Identifies the accumulator that receives the fluid removed from the decanter.

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Output Options (optional)

PRINT BASIS = M / WT / V Snapshots Reports: OVERALL STAGESUM (alias COLUMN) TRAYCOMP ACSUMMARY ACCOMPOSITION Time Profile Reports: LRATE VRATE TEMPERATURE FRACTION (L or V) Modifiers: COMP = cnoi { / cnoj / cnok / cnom / ...}

STAGE = stagenoi {,stagenoj /... } PSEG = pseg {,freq /... } TIME (utime) = timei {,timej, freq /... } FREQ (utime) = freq

(default: 15 minutes)

Snapshot reports print tables of data at specified simulation times. They repeat for each time in the series specified by the TIME and FREQ options. The default report includes only the OVERALL and STAGE SUMMARY snapshots at the beginning and end of all policies.
OVERALL

Produces the Pot, Condenser and Accumulator Summary, containing temperatures, pressures, heat duties and fractional compositions for these three locations, as well as distillate, top vapor, and reflux flows. This summary includes fractional compositions for all components, regardless of any COMP specification present. Produces a stage summary table, containing temperature, pressure, liquid flow rate, vapor flow rate, and (continuous) charge and draw rates for all stages in the column. Produces a table of fractional compositions for selected stages and selected components. Declares a custom list of components used for all the reports. The default includes all components. Declares a custom list of stages used for all the reports. The default includes all stages.

STAGESUM

TRAYCOMP COMP STAGE

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Multiple PRINT statements may be used to specify tables for both weight and molar bases. Keywords LRATE, VRATE, TEMPERATURE, FRACTION, MBALANCE and CONTROLLER all produce profiles in time; tables in which the columns correspond to the variables being reported and the rows correspond to times. The specific times, the number of rows in each table, may be adjusted with the Print times options.
LRATE LRATE, VRATE and TEMP generate tables of stage liquid VRATE rates, stage vapor rates and stage temperatures, TEMPERATURE respectively. The basis qualifier allows choice of molar, STAGE

weight or volumetric flow rates. The default, print for all stages, may be modified with STAGE.

FRACTION STAGE COMP

Produces tables of liquid or vapor composition fractions. Because of the large amount of data that would result from printing fractions for all components and all stages, the default number of stages for FRACTION is zero. The STAGE keyword is required to specify for which stages to print. The COMP keyword may be used to modify the default of all components to specific components or component ranges. Produces a mass balance table, in mass units. The columns of the table give the cumulative sums of all charges and products as well as the holdups in the pot, trays and reflux splitter, and the contents of the accumulator, The relative error is reported as the last entry. If there is no COMP specification on the same PRINT statement with MBALANCE, only the overall mass balance is reported. If COMP is present, individual component mass balances for the specified components are reported as well.

MBALANCE COMP

CONTROLLER

Prints a simple table of manipulated (VARY) and controlled (SPEC) variables. For the simple single input, single output feedback controller the table contains only two variables. There will be a table for each controller defined in the operation policy, spanning the pertinent period of operation.

Keywords COMP and STAGE supply the selection of components and stages for reporting, overriding the default selections.
COMP

If specified, report for only the specified components which are cnoi through cnoj, inclusive, cnok through cnom, inclusive, etc. COMP does not affect the component printout for OVERALL snapshot reports.

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STAGE If specified report for only the specified stages, which are stagenoi

through stagenoj inclusive, etc. For overriding the default selection of output times:
PSEG

Instead of the default selection of printouts at the start and end of all policy segments as they are executed, report only at the start and end of the policy segments indicated (with pseg). If frequency FREQ is given (in the indicated time units), report repeatedly at that frequency during the given segment. The FREQ keyword has no effect on PSEG. In addition to the default selection of output times, or the selection overridden by PSEG, Intersperse times from the list given. These may be single times timei, if timej is not given. If timej is given, print during the interval timei to timej at the specified frequency. If the frequency is not given by 'freq' with the TIME keyword, it will be taken from the FREQ keyword or its default. If FREO is specified by the user (not defaulted) and the TIME keyword is not present, report at the specified frequency throughout the simulation. If TIME is present, FREQ supplies a general default frequency (12 min., or user-specified) as described above under TIME.

TIME

FREQ

Operation Policy Specifications (required, multiple POLICYSEG

statement sets allowed)
POLICYSEG PSEG ID = pseg, TYPE = STANDARD / TOTREFLUX /BOTH

The operation policy comprises one or more policy segments, each of which is entered with a POLICYSEG statement followed by one or more statements from the subgroup START, CHARGE, DRAW, DISTILL, SPEC, VARY, RUNUNTIL, ENDCUT or GOTO. The policy segments will be initiated in sequential order of entry of the policy segments in the input file, or according to criteria given on the START statement, except for jumps as specified with GOTO. GOTO may be an independent action or may be specified in connection with a given RUNUNTIL or STOP criterion. Several policy segments may be simultaneously in play. An unlimited number of policy segments is allowed. Each policy segment requires a unique identifier. A segment may be prevented from or allowed to execute mote than once in case of a return to the potential start conditions.
ID

A unique identifier for the policy segment, of up to twelve alphanumeric characters.

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The first policy should not be of STANDARD type. Each set of the following statements (CHARGE, DRAW, DISTILL, SPEC, VARY, RUNUNTIL, DUMP, DECANT, RECYCLE) must immediately follow the corresponding POLICYSEG statement. At least a DISTILL is required. A single policy segment may include several actions (CHARGE, DRAW, DISTILL etc.) if stopping conditions are compatible. Otherwise, separate segments can be used. The first policy segment must always include the initial charge to the stillpot, using the CHARGE action. DISTILL is the only action type during which the integration over time (the actual distillation simulation) is active. One can override other specifications such as THERMO, PRESSURE PROFILE, HOLDUP, CONDENSER, HEATERS & COOLERS defined globally in each policy based on the policy type. Reactions that are defined globally can be specified using RXTRAY card in the policy segments.

Thermodynamic Set Selection (optional for policies)

METHOD SET = setid {, stageno/...}

All the rules defined above for thermodynamics apply to policy level override options. However, these are: 1) Not allowed for first policy. 2) For VLLE problems, condenser and stages connected to Decanters should be assigned to a VLLE thermo method. 3) For a VLE problem it is necessary that all the stages are specified a VLE thermo only. VLLE problems can have VLE thermo assigned to stages without decanters. 4) While specifying thermodynamic methods stage wise, the un-specified stages are assigned the Pro/II default thermodynamic method.

Pressure Profile (optional for policies)

PRESSURE (unit) stageno, value/... DLTIME (unit) = value, DPTIME (unit) = value, or PSPEC PCON(unit) = value, {PTOP(unit) =value,} DPSTAGE (unit) = 0.0 or DPCOL (unit) =value or PPOT (unit) = value DLTIME (unit) = value (Delay Time default is 1.5 sec, range is >1.5 sec) (Delay Time default is 1.5 sec, range is >1.5 sec) (Ramp Time default is 100 sec, range is > 5 sec)

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DPTIME (unit) = value

(Ramp Time default is 100 sec, range is >5 sec)

Not allowed for first policy. The policy pressure profile may be defined on either a PRESSURE or PSPEC statement. Stage pressures may not be varied by the batch distillation algorithm, but may be changed external to the unit by CONTROLLERS, MVCs and OPTIMIZER unit operations, and CASESTUDIES and INTERACTIVE features.
PRESSURE The pressure is specified for each individual stage. Pressures

must be given for me top and bottom stages (condenser and stillpot). Optionally, pressures may be given for any intermediate stage. The pressure for any stage not defined is determined by linear interpolation from data given for the nearest stages above and below.
PSPEC

Condenser pressure, column top pressure (optional), and pressure drop or bottom pressure are specified. The pressure profile varies linearly with respect to stage number over the stillpot and column, and also over the condenser if PTOP is not given. The pressure in the condenser. The pressure at the top of the column (stage 2). The pressure in the stillpot. The pressure drop across the column. This drop includes the condenser if PTOP is not given. The pressure drop per stage. This applies between the stillpot and condenser unless PTOP is given, in which case it extends only to the column top stage. Aliased to DPTRAY and DP The time for pressure change from the previous policy values. Delay time before the pressure change from the previous policy values.

PCON PTOP PPOT or DPCOL or DPSTAGE

DPTIME DLTIME

Stage Liquid Holdup Specification (optional for policies)

HOLDUP (basis, unit) stageno, value/. HCOND (basis, unit) =value or HLDSPEC HCOND (basis, unit) =value, HTRAY (basis, unit) =value (M, Wt, LV basis) (Alias LHOLD)

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All the keywords are defined above and have the same meaning. Additionally,
1. 2. Not allowed for the first policy. Holdup specification is not allowed for STANDARD type of policy.

Condenser Type Specification (optional for policies)

CONDENSER TYPE =BUBB or MIXED or PART or TFIX,
TEMP (unit) = value (for TFIX condenser) or VFRA (basis) = value (basis = mass/mole) (for MIXED condenser)

All the keywords are defined above and have the same meaning. Additionally, 1. Not allowed for first policy. 2. When the policy condenser is specified as Partial or Mixed type for a Total Reflux policy, the condenser is treated as a Bubble point condenser as the calc internally sets the total distillate flow rate to zero. 3. If in policy k (of Standard type) the condenser is of Partial or Mixed type, then for policy k+1 which of Total Reflux type, the condenser is treated as a Bubble point condenser. For policy k+2 which is of Standard type, the condenser would be treated as defined in policy k. 4. For VLLE problems the allowed CONDENSER types are BUBB & MIXED only. 5. For VLLE problems, the allowed basis for Vapor Fraction (with MIXED type condenser) is mole only.

Heaters / Coolers (optional for policies)

DUTY NODUTY stageno, value/ .. (Stageno range: 2 to N-1)

All the keywords are defined above and have the same meaning. Additionally,

1. Not allowed for the first policy. 2. The NODUTY card is to turn off all Heaters / Coolers for the current & subsequent policies until specified again using the DUTY card. 3. These two cards are mutually exclusive. 4. Heaters & Coolers are not applicable to TOTAL REFLUX kind of policies.

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Reactions (optional)
RXTRAY ID=reactionid, TRAY=stage1, {stage2}/ NORXTRAY Reactions can be defined for VLE systems in BATCHFRAC . Only reactions defined globally can be used in the unit. The reactions parameters cannot be modified locally. 1) Reactions are not allowed for the first policy. 2) The NORXTRAY card is to turn off all reactions for the current & subsequent polices until specified again using the RXTRAY card 3) These two cards are mutually exclusive. 4) Reactions are not applicable to the TOTAL REFLUX kind of policies. 5) Only one reaction set is allowed per stage. Reactions are allowed on all stages including condenser & reboiler. 6) Multiple RXTRAY cards need to be used to specify different reaction sets for different stage(s) in the BATCHFRAC column.

RXTRAY

Reactions can be defined for VLE columns using a RXTRAY card. The reactions should have defined in the reactions section under the general reactions section before to use this card. Global reactions can only be used in BATCHFRAC and not local reactions. All the reaction parameters should be given in the global reactions card. Only the reactions sets can be defined for each tray or a range of trays. Once a reaction set is defined in any policy, then it continues to be running until a NORXNTRAY card is defined in any of the future policies. Stage numbers, starting and ending tray pairs can given by a slash separated loop. 1 reaction set can be defined for 1 tray. A reaction set itself can contain more than one reaction and can be any type viz. equilibrium or kinetic. If both equilibrium and kinetic parameters for a reaction is given, then BATCHFRAC considers such reactions as kinetic reactions and ignore the equilibrium constants of the reaction.

TRAY

REACTIONID ID of the reaction set that is defined in the global reactions. Only

NORXNTRAY Use this card to stop all the reactions in all the trays. This card cannot be used with RXNTRAY card in the same policy.

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Charge
Multiple CHARGE statements are allowed within a POLICYSEG set. The CHARGE action is used for the initial charge to the stillpot, and any subsequent instantaneous or continuous charges. Instantaneous charges are allowed only to the pot. Continuous charges may be to any stage.
CHARGE FEED = sid, CHGID = chgid DTIME = value AMOUNT (basis, unit) = value RATE (basis, unit) = value STILLPOT (alias POT) or STAGE = stageno, SEPARATE/NOTSEPARATE

An initial charge to the stillpot must be included in the first sequential policy segment. An initial charge must correspond to a fixed amount (i.e., an AMOUNT or a RATE with DTIME). All initial charges will be completed before distillation (DISTILL) is started. If all initial charge(s) are specified as continuous with specified or implied duration, then they must be in the first policy segment. The charge(s) will be treated as instantaneous: only the amount(s) will be used, and the distillation clock will not be started until the total initial charge is complete. Any instantaneous charge in the same policy segment with a DISTILL action, will be carried out before starting the DISTILL action. Except for the initial charge as discussed above DISTILL action must be active in order for continuous charging to occur. When RATE is given without TIME for any charges, then it is considered to be a continuous charge.
FEED CHGID

Entry of the sid refers to the stream on the FEED statement which is to be used as source for the charge. A unique textual description for the charge. one to twelve alphanumeric characters, 'chgid' is being defined here. default id will be assigned if not given by the user. The number of the destination stage for the charge. This is not allowed for an instantaneous charge, but required for a continuous charge.

STAGE

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STILLPOT The charge will be made to the stillpot. This is the default. The

stillpot accepts either instantaneous or continuous charges. The initial policy statement requires at least one instantaneous charge to provide the initial charge into the stillpot.
AMOUNT RATE

The amount to be charged. If neither DTIME nor RATE is present, this is an instantaneous charge.

The flow rate for a continuous charge. If AMOUNT is also given, RATE defines the duration of the charge. defines the flow rate of the charge.

DTIME The duration of a continuous charge. If AMOUNT is also given, DTIME NOTSEPARATE

The presence of either NOTSEPARATE or SEPARATE determines how the feeds enter the stage. NOTSEPARATE (the default) implies that both the liquid and vapor portions of each feed are fed directly to the liquid portion of the corresponding feed tray. NOTSEPARATE/ SEPARATE must appear after the last "Sid, no" pair to take effect, otherwise the default NOTSEPARATE will be used. It applies to all feeds.

or
SEPARATE

The SEPARATE entry adiabatically flashes each feed into its vapor and liquid phases. If both phases are present, the liquid feed into the designated tray, but the vapor enters the tray directly above. This option best simulates a typical feed nozzle projecting into the vapor space so that the liquid portion of the feed drops to the liquid below and the vapor portion mixes with the vapor traveling to the tray above.

sid The feed stream identifier. Also, the following restrictions apply: 1. For the first policy, it is compulsory to have an instantaneous feed or a feed specified as rate over a time period. 2. Continuous feeds are not allowed for TOTAL REFLUX kind of policies. 3. A feed stream can be used only two times in a policy once for specifying an instantaneous feed and once for specifying a continuous feed. 4. The keywords SEPARATE & NOTSEPARATE keywords can be used only with continuous feeds.

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Distill Specifications
DISTILL

A) Total Reflux Specification (valid for TOTAL REFLUX & BOTH kind of policies):
TRFBOILUP (basis, unit) = value, (M, WT, GV basis)

B) Distillate Specifications (valid for STANDARD & BOTH type of policies):

BOILUPRATE (basis, unit) = value, or QREB (unit) = value or RRATIO / LRRATIO = value (not applicable for VLLE case) or DISTRATE / LRATE (basis, unit) = value, or QCOND (unit) = value or RRATE (basis, unit) = value Notes : 1. 2. 3. 4. 5. 6. 7. (applicable for VLLE case only) (M, Wt, LV basis) (M, WT, GV basis)

For the Distill spec of the first policy the Total Reflux molar boil up rate specification is defaulted to 10% of still pot contents per unit time. Only one DISTILL card is allowed per policy. For any TOTAL REFLUX type of policy, only Total Reflux Boil up rate is necessary. For STANDARD type policy, only Distillate Specifications are necessary. For BOTH type of policy, both types of specifications necessary. For VLE problems two Distillate Specifications are necessary whereas for VLLE problems only one Distillate Specification is necessary. The following table details the valid pairs of Distillate Specifications:

TABLE 19.3-2 VALID PAIRS OF DISTILLATE SPECIFICATIONS D D RR BR QC QR a) RR X X X X X Distillate Rate (D) X X X BR X X QC X X QR X X

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b) c) d) e) TRFBOILUP

Reflux Ratio Condenser Duty Reboiler Duty Boil up Rate

(RR) (QC) (QR) (BR)

Define TRFBOILUP for all TOTAL REFLUX boil up rates that control the vapor flow rate in the column. This card needs to be defined for non-STANDARD type of policies. Define BOILUP rate for non-TOTAL REFLUX type of policies rates that control the vapor flow rate in the column during distillation. Refer to the table above for the combination of the distillate specifications for a STANDARD type policy The molar reflux ratio, defined as the ratio of condenser liquid product returned to the column on stage 2, over the total distillate, i.e. distillate liquid plus any overhead vapor. This specification will be overridden by a subsequent specification of DISTRATE. Refer to the table above for the combination of the distillate specifications for a STANDARD type policy The liquid distillate molar flow rate. Liquid distillate is fed to the accumulator. This specification will be overridden by a subsequent RRATIO specification. The first DISTILL policy segment usually a TOTAL REFLUX type, starts with the initialized column contents and runs at zero liquid distillate flow until the calculations reach steady state. Refer to the table above for the combination of the distillate specifications for a STANDARD type policy

BOILUP

RRATIO

DISTRATE

QCONDENSER Define condenser duty with this keyword. It can be any of the five distillate specifications. Refer to the table above for the combination of the distillate specifications for a STANDARD type policy. QREBOILER Define reboiler duty with this keyword. It can be any of the five distillate specifications. Refer to the table above for the combination of the distillate specifications for a STANDARD type policy

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RunUntil Criterion
Only one RUNUNTIL statement is allowed within a POLICYSEG set. RUNUNTIL criteria are reasons for stopping an individual policy segment, as opposed to the general stop criteria, which remain in effect during the whole batch distillation.
RUNUNTIL TlME (utime) = value or AMOUNT (WT or LV, uwt, uliqvol) = value or PURITY (FRAC or PERCENT or PPM or PPB, basis) = cnoi, {cnoj,} value { / cnoi, {cnoj,} value / } or TEMPERATURE (utemp) = value, Evaluated at ACCUMNAME=accumname, or POT or STAGE = stageno, With APPROACH = ABOVE, or BELOW (Required field)

1. 2. 3. 4. 5.

Only one RUNUNTIL specification allowed for per policy. For Rununtil criterion TIME no other specification is required. Rununtil criterion AMOUNT can be specified for any accumulator or still pot. APPROACH cannot be specified with AMOUNT run until criterion. Rununtil criterion TEMPERATURE can be specified on a stage or still pot. The APPROACH needs to be defined. Rununtil criterion PURITY can be specified for accumulator, still pot or stage. The APPROACH needs to be defined.

Associated with the criteria TIME, AMOUNT, PURITY and TEMPERATURE are logical switches which are initialized to false. Any one of the criterion can be given in any one policy. Satisfaction of any one of the logical criteria on the one or more RUNUNTIL statements within a policy segment is sufficient to terminate a DISTILL action.
TIME Switch to true when the cumulative process time, since the start of the simulation, reaches the specified value.

TEMPERATURE Specify the temperature to be attained in the still pot or any of the stages. APPRAOCH from below or above is necessary with this criterion. AMOUNT Specify the amount to be attained in the still pot or any of the accumulators. Specify the purity of a component to be attained on any of the stages or any of the accumulators. Give the value of the purity

PURITY

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required in fraction, percent, ppm or ppb with a basis (mole, mass or volume). APPRAOCH from below or above is necessary with this criterion. APPROACH Attain the RUNUNTIL criterion from the ABOVE or BELOW. The solver tests for this condition if purity or temperature on any stage will be able to attain from ABOVE or BELOW. Cannot give this keyword with AMOUNT criterion. Accumulator name in which the purity or amount to be met. Stage on which the purity or temperature needs to be met.

ACCUMNAME STAGE

Draws in Individual Policies

Multiple DRAW statements are allowed within a POLICYSEG set. The DRAW action is used for continuous withdrawals from any stage into the accumulator. DRAW STAGE=stageno, PHASE =L / V, RATE (urate) = value, ACCUM=accumname,

1. 2. 3.

From any stage only 2 draws, one for each phase is allowed. Draw from the first stage (condenser) is not allowed. For VLLE type of problems, DRAW cards are not allowed on any stage.

A DISTILL action must be active in order for a DRAW operation to occur. STAGE PHASE ACCUM RATE The number of the source stage for the product. Phase to be drawn whether Vapor or Liquid Accumulator name to which the liquid or vapor is drawn. Rate at which the products needs to be drawn.

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Control Specifications
SPEC and VARY are used to specify a dynamic controller. They must be used together. Only the proportional controller is available at present. SPEC refers to me set point of the controlled variable - the variable for which a value is to be specified SPEC or PURITY (fraction/percent/ppm/ppb, basis) VALUE = value STAGE = stageno COMP = cnoi, {cnoj,} VARY RRATIO, MINI = value, MAXI = value, or DISTRATE (unit), MINI = value, MAXI = value, or QCOND (unit), MINI = value, MAXI = value, or QREB (unit), MINI = value, MAXI = value, or BOILUP (unit), MINI = value, MAXI = value, {CONTRGAIN = value (Default = 1.0) INTEGRALTIME = value (Default = 1.0e+6) DERIVTIME = value (Default = 0.0) MANVARLAG = value (Default = 0.0) MEASURELAG = value (Default = 0.0)} 1. A spec card should be always associated with a vary card. 2. Only one pair of Spec-Vary can be given. The purpose of the controller is to keep either a tray temperature or a stage composition at some set point value while the batch distillation column is running. The controller must be making changes continually because the process conditions are always changing when products are being withdrawn from the column. The controller does not override the Rununtil spec by exiting the moment the controller spec is met. The controller continues to execute while the dynamic simulation progresses. The controller manipulated variable should be one of the distill specifications. The manipulated variables distillate rate & boil up rate can be specified in molar units only. Controller is not allowed with VLLE problems. TEMPERATURE (unit)

3.

4. 5. 6.

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TEMPERATURE

Specify the temperature to be attained in the still pot or any of the stages. APPRAOCH from below or above is necessary with this criterion. The sum of compositions (fractions, percents or ppm; mole, weight or volume basis) on the single stage specified with STAGE, for the components specified with COMP, is specified at the value given. As an example of the component number input for mole fractions x I , COMP=1,3/6/8,10 implies (x 1 + x 2 + x 3 ) + x 6 + (x 8 + x 9 + x 10 ).
B B B B B B B B B B B B B B B B

PURITY

VARY RRATIO DISTRATE BOILUP QCON QREB MINIMUM MAXIMUM CONTRGAIN INTEGRALTIME DERIVTIME MANVARLAG MEASURELAG

VARY identifies the manipulated variable, which will be varied to meet the above specification. Reflux Ratio to be varied between the two values to achieve the SPEC specified value. Distillate Rate to be varied between the two values to achieve the SPEC specified value. Vapor Boilup Rate to be varied between the two values to achieve the SPEC specified value. Condenser Duty to be varied between the two values to achieve the SPEC specified value. Reboiler Duty to be varied between the two values to achieve the SPEC specified value. Lower limit for the any of the above variables to be varied. Upper limit for the any of the above variables to be varied. Controller gain. Gain units are manipulated variable units divided by set point units. (All must be in SI units.) Integral time constant (reset time). (Default=1x106 seconds for no integral action) Derivative time (Default=zero for no derivative action) Manipulated variable lag time constant (Default=0) Measurement lag time constant (Default=0)

Decant Specifications
DECANT STAGE=stageno, LHLDP (basis) = value, (Basis = M or WT or LV) L1RFRAC=value L2RFRAC=value DTBB (unit) = value (default value = 0.0) or TEMP (unit) = value {L1RSTG=stageno, L2RSTG=stageno PRESSURE (unit) = value}

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1. Return stages for liquid 1 & liquid 2(L1RSTG & L2RSTG) are defaulted to the next stage. 2. The decanter temperature is defaulted to zero degrees sub-cooling, i.e. DTBB = 0.0 3. The decanter PRESSURE is defaulted to the decant stage pressure. 4. Return fractions (L1RFRAC & L2RFRAC) are in mole basis only.
DECANT

Give decant specifications for VLLE columns to separate the two liquid phases from any stage. You can also specify the fraction of L1 and L2 phases to be returned the next stage. One needs to specify the temperature or temperature drop and holdup of the decanter so that liquid from the stage is collected and separated at a different temperature. Give stage number from which a liquid for decant and separation of phases to be made. Holdup of the decanter for which a temperature and pressure is applied to separate the two phases. This is a required keyword. the column.

STAGE LHLDP

L1FRAC/L2RFAC Fractions of L1/L2 phases that should be returned back to L1RSTG/L2RSTG Stage numbers in the column for L1/L2 fractions to be

returned. By default, these are the next stage from which the decant liquid is drawn.
TEMP DTBB

Temperature at which the phase should be separated. Either TEMP or DTBB must be given for the decanter. Temperature below bubble point at which the phase separation should take place. Either DTBB or TEMP must be given for the decanter. Pressure of decanter at which phases should be separated. If not given, this pressure is taken same as the stage pressure.
PROD = prodsid, ACCUM = accumname,

PRESSURE

DUMP

1. Not allowed in FIRST policy. 2. The contents of an accumulator can be dumped in the subsequent policies only.

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3. Unused accumulators (accumulators not assigned by any DRAW statement) can not be dumped. A dump stream can be used only once in the simulation. DUMP Dump cards are used to transfer the contents of an accumulator to a stream. It should also be used before a recycle is defined in the next policy. Therefore Dump card makes contents of the accumulator to put into a defined dump stream. The DUMP card can be used only if Distillate is drawn in the main accumulator or liquid / vapor is drawn into side accumulators by using a DRAW card. The flow rate of the stream is = accumulator contents / batch cycle time. However when a RECYCLE is defined based on this dump card, then the fraction of recycle is taken before setting the flow rate of the stream. A DUMP statement is not allowed in the first policy. PROD Define the stream name into which a the accumulator contents can be dumped. These streams should have been defined under DUMP key under the PRODUCT card.

ACCUM Define accumulator from which the contents of the accumulator can be transferred to the stream under the product card. The accumulator must have been filled using a DRAW card for side accumulator or through regular DISTILL card for the main accumulator by a non-total reflux policy.

Recycle Specifications
RECYCLE accumname, accumfrac, ppsegid/

Use the RECYCLE statement to recycle a fraction of the accumulator contents back to the still pot. The requirement to use this card is that the accumulator contents should have been dumped in any of the previous policies. accumname accufrac ppsegid name of the accumulator. fraction of the accumulator to be recycled previous policy id in which the accumulator has been dumped.

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20 PIPEPHASE UNIT OPERATION (PPUOP)

Keyword Summary Unit Identifier (required)
PPUOP UID=uid, {NAME=text}

Feeds and Products (optional)

SIDE(1) {FEED=sid, {sid,...}},{ PROD= sid, {sid,...}}

Parameters (required)
INT(1) {value1 }, {value2 } TXT(index) value1, {value2 },.{ value29}

General Information
The PPUOP (generally referred to as the PIPEPHASE unit operation) is similar to other PRO/II unit operation and it allows PIPEPHASE simulations to be sequenced by PRO/II software. This will also allow you to define many of PIPEPHASE parameters as SPEC/VARY/DEFINE in PRO/II software.

The PIPEPHASE simulation file referred by the PRO/II simulation file is responsible for simulating the PPUOP.

Input Description
Unit Identifier (required)
PPUOP UID=uid, {NAME=text}

Feeds and Products (optional)

SIDE(1) {FEED=sid, {sid,...}},{ PROD= sid, {sid,...}}

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PIPEPHASE UNIT OPERATION (PPUOP) 1007

Parameters (required)
INT(1) {value1 }, {value2 } TXT(index) value1, {value2 },.{ value29}

In the keyword file, the integer after INT or TEX implies that the input begins from that parameter number. For example, if the first INT parameter is being used (which is optional in the case of PPUOP) the keyword would be INT(1) where 1 is the entry for the first INT parameter. If value1 is n then n values need to be supplied in the TXT vector starting from the TXT(10) i.e. TXT(10) to TXT(10+n-1).

INT Values
There is one INT entry for the PPUOP unit operation. Table 20 -1 Integer Parameters Valuen Value1 Value2 ID Numberofdatamaps Component mapindex Description Total number of SVD data links. The Maximum limit is 20. PRO/II-PIPEPHASE components mapping method. 0 = Based on Names (Default) 1 = Based on Index

TXT Values
Following are the TXT values permitted and their description. Table 20 - 2 Text Parameters Index 1 2 3 ID InpFilename PPfeedstrmid PPprodstrmid Description PIPEPHASE input/ppzip file name. List of PIPEPHASE sources. Maximum limit is 10. List of PIPEPHASE sinks. Maximum limit is 10.

Chapter 20

PIPEPHASE UNIT OPERATION (PPUOP) 1008

Table 20 - 2 Text Parameters Index 4 10 ID VersionID Define1 Description PIPEPHASE version ID. 1 data link definition. It includes four parameters namely PIPEPHASE device type, PIPEPHASE device ID, PIPEPHASE parameter API ID and corresponding PRO/II UOM keyword. Each parameter is separated with comma. 2 data link definition. 3 data link definition. 4 data link definition. 5 data link definition. 6 data link definition. 7 data link definition. 8 data link definition. 9 data link definition. 10 data link definition. 11 data link definition. 12 data link definition. 13
th th th th th th th th th th th th th th th th th rd nd st

11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29

Define2 Define3 Define4 Define5 Define6 Define7 Define8 Define9 Define10 Define11 Define12 Define13 Define14 Define15 Define16 Define17 Define18 Define19 Define20

data link definition.

14 data link definition. 15 data link definition. 16 data link definition. 17 data link definition. 18 data link definition. 19 data link definition. 20 data link definition.

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PIPEPHASE UNIT OPERATION (PPUOP) 1009

TXT(2) indicates the PIPEPHASE Source list for the PPUOP. Hence, the number of entries on this list should match the number and order of streams on the FEED card. Identifiers on the Source list should be unique. TXT(3) indicates the PIPEPHASE Sink list for the PPUOP. Hence, the number of entries on this list should match the number and order of streams on the PRODUCT card.

Example:
E20-1. Define a PPUOP with the following characteristics:

Attribute Number of datalink defines Components mapping method PIPEPHASE Input file name PIPEPHASE sources PIPEPHASE sinks PIPEPHASE Version 1 data link 2 data link
nd st

Value 2 By Name Pp_t5.inp KA, KB SNK, SNK1 9.0 Outlet pressure of PIPEPHASE Pump P001 Inside diameter of PIPEPHASE Pipe P002

Keyword input for this PPUOP:

PPUOP UID=PP1 SIDE(1) FEED=SNKLIQ, SNKVAP, PROD=S1,S2 INT (1) 2,0 TEX (1) Pp_t5.inp TEX (2) KA,KB TEX (3) SNK,SNK1 TEX (4) 9.0 TEX (10) Pump, P001, OUTLET PRESSURE, PRESSURE TEX (11) Pipe, P002, PIPE ID, FLEN

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21 Tagged Data
General Information
In the Keyword Input File, it is possible to mark numeric fields for substitution at run time. The fields to be substituted should be marked by two pound signs ## at the beginning and end of a field tag name in the correct position. The number to be written into the field is supplied in a *.RAW file with the field tag name. The substitution tag name must be no more than 12 characters and cannot include imbedded blanks. However, there may be blanks between the delimiting ##s and the field tag name. The substitution tag and the ##s on both sides of the tag must be on the same line. The chapters that follow in this section describe the usage and requirements of tag data in PRO/II software.

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21.1 TAG / RAW DATA FILES

Process Tag/Raw Data
The raw data input file (*.RAW) contains the measured values of the variables. This file can be generated using a text editor or routines normally supplied by a DCS database or data historian supplier.

Entering the Date

The format for the *.RAW file is very flexible, but a good practice to follow is for the first statement to contain the keyword DATE followed by an integer number (up to 12 digits) specifying the date the data were measured. This entry is optional. If entered, it must be the first record of the file.

Example
For data recorded on August 2, 2001: DATE 02082001

For data recorded on August 2, 2001 at 10:30 PM: DATE 020820012230

Entering the Tags

The following statements should contain all the measured variables, one statement per variable of the following format: Tagname Value

The Tagname is a unique identifier of up to 16 alphanumeric characters, while Value is the associated measurement value. The user can enter the Value in integer, floating-point, or scientific (E) format.

Comments
There are other flexibilities built into the RAW data file such as comments and non-standard entries. A comment can appear on any statement after a $ character. If the total statement is meant to be a comment, then the $ should be the first character. If the comment is to follow after the data described above, the only requirement is that the $ be the first character. Blank lines are also allowed.

Chapter 21.1

PROCESS TAG/RAW DATA FILES 1013

Another feature is a check to see if the second entry on a statement is a valid real number. If it is not, then the entire statement is ignored.

Example of RAW data file

A sample RAW data file with Tags follows.

$************************************************** $ THIS IS A TYPICAL RAW DATA FILE $************************************************** DATE 04152001 CFC151 431.6 FC001 3001.0 FC003 2158.2 $ FI001 377.5 TI009 707.0 FI002 380.0 TI004 157.1 TI005 313.0 FIC001 731.0 $

Keyword Summary Keyword Input File Header

TITLETAGFILE=fileid

TAGFILE

This entry informs PRO/II software that Tag Data is to be used. PRO/II software searches for and imports the file supplied by the fileid. The filename must be complete including the extension since the tag file can have numerous extensions (e.g., .RAW or .ADJ). The user can provide the entire file specification path, if desired. If the specified file cannot be found, a warning is given. fileid This optional argument identifies the tag data file to be used.

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PROCESS TAG/RAW DATA FILES 1014

21.2 Tag Data Input Requirements

Keyword Summary Input File Header
TITLETAGFILE=fileid

Component Data
PETROLEUM i, name, MW or ##MWtag##, std liquid density or ##stdliqdens##, NBP or ##NBPtag##/ ...

Stream Data
Streams Defined With Pure Components
PROPERTY STREAM=sid, {NAME=text40}, (Temperature and pressure fixed) TEMP(utemp)=value or ##temptag##, PRESSURE(upres)=value or ##prestag## or (Liquid Fraction fixed) TEMP(utemp)=value or ##temptag##, or PRESSURE(upres)=value or ##prestag##, and LFRAC(basis)=value or ##lfractag##, or PHASE=L or V COMPOSITION(urate)=i, value or ##compitag##/ ..., {RATE(urate}=value or ##ratetag##, NORMALIZE}

Streams with Assay Data

Overall Stream State
PROPERTY STREAM=sid, {NAME=text},RATE(WT or LV, unit}=value ##ratetag##, ASSAY=LV or WT, {BLEND=name or XBLEND=name} or

(Temperature and pressure fixed) TEMP(utemp)=value or ##temptag##, PRESSURE(upres)=value or ##prestag## or (Liquid Fraction fixed) TEMP(utemp)=value or ##temptag##, or PRESSURE(upres)=value or ##prestag##, and LFRAC(M or LV or WT)=value or ##lfractag##, or PHASE=L or V

{ } entries are optional values given are defaults

Chapter 21.2

( ) keyword qualifiers underlined keywords are default.

TAG DATA INPUT REQUIREMENTS 1015

Distillation Data (required)

D86 DATA=pct, value or ##D86itag##/ ..., {STREAM=sid, TEMP=K or C or R or F}, {PRESSURE(MMHG)=760.0} {CRACKING}

or TBP or D1160 DATA=pct, value or ##TBPitag##/ ..., {STREAM=sid, TEMP=K or C or R or F}, {PRESSURE(MMHG)=760.0} or D2887 DATA=pct, value or ##D2887itag##/ ..., {STREAM=sid, TEMP=K or C or R or F}

Gravity Data (required)

Standard liquid gravity measured at 60 F (15.5 C) API or SPGR AVERAGE=value or ##MWvalue##, {STREAM=sid}, or WATSONK {DATA=pct, value or ##MWitag##/ ...}

Molecular Weight (optional)

MW DATA=pct, value or ##TBPitag##/ ..., {STREAM=sid}, ##MWvalue##} {AVERAGE=value or

Lightends Data (optional)

LIGHTEND COMPOSITION (M or WT or LV or GV)=i, value or ##compitag##/ ..., {RATE(M or WT or LV or GV)=value or ##ratetag##, or FRACTION(WT or LV)=value or ##fractag##, or PERCENT(WT or LV)=value or ##pcttag##, or MATCH or NOMATCH}, {STREAM=sid, NORMALIZE}

Unit Operations
Enter Unit Operating parameters as Tags using the Define construct: DEFINE <property> AS value or ##partag## or DEFINE <property> AS <unit type>=uid, <property 1>, ##partag## DEFINE <property> AS STREAM=sid, <property 1>, value or ##partag## <operator>, value or <operator>,

General Information
In the Keyword Input File, it is possible to mark numeric fields for substitution at run time. The fields to be substituted should be marked by two pound signs ## at the beginning and end of a field tag name in the correct position. The number to written into the field is supplied in the *.RAW file with the field tag name. The substitution tag name must be no more than 12 characters and cannot include imbedded blanks. However, there may be blanks between the delimiting ##s and the field tag name. The substitution tag and the ##s on both sides of the tag must be on the same line.

Chapter 21.2

TAG DATA INPUT REQUIREMENTS 1016

This chapter deals with issues pertaining to using tag data with the keyword input file. Additional information about Petroleum Components, Streams with Defined Components, Streams with Assay Data and Unit Operation Data is found in the appropriate section of the Keyword Input Manual.

Input Description Input File Header

TITLE TAGFILE TAGFILE=fileid This entry informs PRO/II software that Tag Data is to be used. PRO/II software searches for and imports the file supplied by the fileid. The filename must be complete including the extension since the tag file can have numerous extensions (e.g., .RAW or .ADJ). The user can provide the entire file specification path if desired. If the specified file cannot be found a warning is given. This optional argument identifies the tag data file to be used.

fileid

Component Data
PETROLEUM i, name, MW or ##MWtag##, std liquid density or (udens, tunit) ##denstag##, NBP or ##NBPtag##/ ...

Components are defined in terms of petroleum fractions. Component properties are calculated based on the characterization methods. Simulation component number. name The name used in the output report for this component. You may provide a maximum of 16 alphanumeric characters. If you do not give a name, PRO/II application will assign one based on the NBP.

Any two of the following three are required. The remaining value is calculated according to the MW entry on the ASSAY statement. MW, MWtag Std Liquid Density, denstag MW supplied as a value or as a tag. The standard liquid density measurement at 60 F in units defined by the udens qualifier on the PETRO statement supplied as a value or as a tag. If now qualifier is provided for PETRO, the standard liquid density units are given by the XDENSITY entry on the DIME statement. The normal boiling point at 1 atm in problem temperature units supplied as a value or as a tag.

NBP, NBPtag

Chapter 21.2

TAG DATA INPUT REQUIREMENTS 1017

Stream Data
Streams Defined With Pure Components
PROPERTY STREAM=sid, {NAME=text}, (Temperature and pressure fixed) TEMP(unit)=value or ##temptag##, PRESSURE(unit)=value or ##prestag## or (Liquid Fraction fixed) TEMP(unit)=value or ##temptag##, or PRESSURE(unit)=value or ##prestag##, and LFRAC(basis)=value or ##lfractag##, or PHASE=L or V COMPOSITION (basis)=i, value or ##compitag##/ ..., {RATE(basis, unit}=value or ##ratetag##, NORMALIZE} The PROPERTY statement must be the first statement in the definition of a stream with assay data.

STREAM TEMP PRESSURE PHASE LFRAC

The sid supplies the identification label required by each stream in the file. The stream temperature supplied as a value or as a tag. The stream pressure supplied as a value or as a tag. If the stream is a column fee, it defaults to the feed tray pressure. This declares the initial phase condition of the stream. There is no tag value associated with this property. The initial liquid fraction of the stream supplied as a value or as a tag. Liquid fraction may be supplied on a mole (M - default), weight (WT), or liquid volume (LV).

COMPOSITION Required if the stream contains a vapor or liquid phase. COMPOSITION may be given on a mole (M - default), weight (WT), or liquid volume (LV) basis, and needs not match the RATE basis. When RATE is given, the values or tag data entered for each component represent compositions and must sum to 1.00+/-0.01 (fractions), 100+/-1 (percent), or RATE+/-1%. Alternatively, the NOCHECK keyword may be given. If one of these criteria is not satisfied, an error condition results. When RATE is not given, the values or tag data given here are actual component flowing rates. i Component number. When omitted, i defaults to the next component number in sequence. If none of the components have i entries, the first value entry applies to component 1. The rate or composition of component i. The composition measurement tag of component i.

value compitag

Chapter 21.2

TAG DATA INPUT REQUIREMENTS 1018

RATE

The initial overall rate of the stream fluid fraction supplied as a value or as a tag. It is allowed as an option only when the COMPOSITION entry is present. If RATE is missing, values entered on the COMPOSITION entry represent actual component flow rates. Rate may be supplied on a mole (M - default), weight (WT), liquid volume (LV), or gas volume (GV) basis.

Streams with Assay Data

Overall Stream State
PROPERTY STREAM=sid, {NAME=text},RATE(WT or LV, unit}=value ##ratetag##, ASSAY=LV or WT, {BLEND=name or XBLEND=name} or

(Temperature and pressure fixed)

TEMP(unit)=value or ##temptag##, PRESSURE(unit)=value or ##prestag## or (Liquid Fraction fixed) TEMP(unit)=value or ##temptag##, or PRESSURE(unit)=value or ##prestag##, and LFRAC(LV or WT)=value or ##lfractag##, or PHASE=L or V The PROPERTY statement must be the first statement in the definition of a stream with assay data. STREAM TEMP The sid supplies the identification label required by each stream in the file. The stream temperature supplied as a value or as a tag.

PRESSURE The stream pressure supplied as a value or as a tag. If the stream is a column fee, it defaults to the feed tray pressure. PHASE LFRAC This declares the initial phase condition of the stream. There is no tag value associated with this property. The initial liquid fraction of the stream supplied as a value or as a tag. Liquid fraction may be supplied on a mole (M - default), weight (WT), or liquid volume (LV).

Distillation Data (required)

D86 DATA=pct, value or ##D86itag##/ ..., {STREAM=sid, TEMP=K or C or R or F}, {PRESSURE(MMHG)=760.0} {CRACKING} or TBP or D1160 DATA=pct, value or ##TBPitag##/ ..., {STREAM=sid, TEMP=K or C or R or F}, {PRESSURE(MMHG)=760.0} or D2887 DATA=pct, value or ##D2887itag##/ ..., {STREAM=sid, TEMP=K or C or R or F}

Chapter 21.2

TAG DATA INPUT REQUIREMENTS 1019

One of these statements must appear immediately after the corresponding PROPERTY statement. DATA This entry is required to supply the actual distillation data points. Each data point consists of two pieces of information: (1) the cut point, expressed as a percentage of the cumulative distillates, and the (2) the temperature of the cut. The cut point must be supplied as a numeric value, whereas the temperature may be supplied as either a numeric value or through tag data. Data must appear with the cut percentages in ascending order, consistent with the basis declared on the ASSAY entry of the PROPERTY statement. Data supplied on the LIGHTENDS statement override the corresponding portion of the distillation data.

Gravity Data (required)

Standard liquid gravity measured at 60 F (15.5 C) API or SPGR AVERAGE=value or ##MWvalue##, {STREAM=sid}, or WATSONK {DATA=pct, value or ##MWitag##/ ...} One of these statements which defines the stream gravity measured at 60 F (15.5 C) must follow the distillation data statement after the PROPERTY statement. The AVERAGE entry is required; all other entries are optional. When the DATA entry is not supplied, PRO/II software generates a gravity curve based on the distillation data and the average gravity value. AVERAGE This entry defines the average value for the fluid portion of the stream, including any light ends. This entry is required and be supplied as either a value or through tag data. DATA This option allows the entry of user-supplied data points that replace the PRO/II software generated gravity curve. If used at least three data points must be provided. Each data point consists of two pieces of information: (1) the midvolume or mid-weight percent of the data point, and (2) the gravity or Watson characterization value associated with the mid-volume or mid-weight percent. The mid-volume or mid-weight percent must be supplied as a numeric value, whereas the gravity may be supplied as either a numeric value or through tag data.

Molecular Weight (optional)

MW DATA=pct, value or ##TBPitag##/ ..., {STREAM=sid}, ##MWvalue##} {AVERAGE=value or

This optional statement defines the molecular weight curve of the assay stream and follows the distillation data statement after the PROPERTY statement. If this statement is used, the DATA entry must appear, but the AVERAGE entry is optional. If the MW statement is not given, PRO/II software estimates the molecular weights for all assay cuts, using the method chosen by the MW entry on the ASSAY statement, in the Component Data category of input.

Chapter 21.2

TAG DATA INPUT REQUIREMENTS 1020

DATA

This option allows the entry of user-supplied data points that replace the PRO/II software generated MW curve. If used at least three data points in order of ascending weight percentages must be provided. Each data point consists of two pieces of information: (1) the mid-volume or mid-weight percent of the data point, and (2) the molecular weight value associated with the midvolume or mid-weight percent. The mid-volume or mid-weight percent must be supplied as a numeric value, whereas the MW may be supplied as either a numeric value or through tag data.

AVERAGE Optionally, this entry defines the average molecular weight for the fluid portion of the stream. This entry may be supplied as either a value or through tag data. If the average value is provided, PRO/II software normalizes or extrapolates the MW curve as required to satisfy the average MW of the stream. If omitted, PRO/II software uses quadratic extrapolation of the MW curve, as needed to compute an average molecular weight.

Lightends Data (optional)

LIGHTEND COMPOSITION (M or WT or LV or GV)=i, value or ##compitag##/ ..., {RATE(M or WT or LV or GV)=value or ##ratetag##, or FRACTION(WT or LV)=value or ##fractag##, or PERCENT(WT or LV)=value or ##pcttag##, or MATCH or NOMATCH}, {STREAM=sid, NORMALIZE} The LIGHTEND statement defines the light hydrocarbon components in the assay analysis. All components appearing on this statement must be defined in the Component Data Category. The COMPOSITION entry is required, but all other entries are optional. COMPOSITION Required. This entry identifies the components that constitute The light ends of the stream. The flow of each component in the light ends may be supplied as an actual flow rate or as a fraction or percentage of the total stream fluid rate. The basis may be mole (M default), weight (WT), or liquid volume (LV) basis, and needs not match the basis on the RATE, FRACTION, or PERCENT entry. When RATE, FRACTION, or PERCENT is given, the values or tag data entered for each component represent compositions and must sum to 1.00+/-0.01 (fractions), 100+/-1 (percent), or RATE+/-1%. Alternatively, the NORMALIZE keyword may be used to adjust the values to the desired rate. If MATCH is given, the values or tag data are adjusted by a constant factor so that the light ends flow rate matches the low-boiling portion of the TBP curve. If NOMATCH is given, the values or tag data are the actual flowing amounts. i Component number. When omitted, i defaults to the next component nu sequence. If none of the components have i entries, the first value entry component 1. The rate or composition of component i. The composition measurement tag of component i.

value compitag

Chapter 21.2

TAG DATA INPUT REQUIREMENTS 1021

RATE

Optional. If used, this entry, supplied as a value or as a tag, defines the total light ends rate on a mole (M - default), weight (WT), liquid volume (LV), or gas volume (GV) basis. The basis may be different from the COMPOSITION basis. Optional. If used, this entry, supplied as a value or as a tag, defines the total light ends rate as a fraction or percent of the total stream fluid rate. The basis may be either weight (WT) or liquid volume (LV) basis. The basis may be different from the COMPOSITION basis. The entry on the PROPERTY statement.

FRACTION or PERCENT

Unit Operations
Enter Unit Operating parameters as Tags using the Define construct: DEFINE <property> AS value or ##partag## or DEFINE <property> AS <unit type>=uid, <property 1>, <operator>, value or ##partag## DEFINE <property> AS STREAM=sid, <property 1>, ##partag## <operator>, value or

The DEFINE statement adjusts unit operation parameters directly within the desired unit operation. Because of this ability, it is also the way PRO/II software imports Tag Data into unit operations. <property> <unit type> and <property 1> <stream id> and <property 1> <operator> Value Partag Any <property> shown in Tables 10.3-2 A-B and 10.3-3 A-H & J as accessible to DEFINE statements. Any <reference> property shown in Table 10.3-3 A-H and J. (See update to Chapter 10.3 in this manual.) Any <reference> property shown in Table 10.3-2 A-B. (See update to Chapter 10.3 in this manual.) Any <operator> shown in table below. A numeric value Tag name as it appears in the Tag File to be accessed.

Table 21.2-1 OPERATOR FUNCTIONS <operator> PLUS, SUM, ADD MINUS, DIFF, SUBT TIMES, MULTIPLY DIVIDE, RATIO, OVER none function <property 1> + < value or partag> <property 1> - < value or partag> <property 1> * < value or partag> <property 1> / < value or partag> <property 1> (Use <property 1> unmodified)

Chapter 21.2

TAG DATA INPUT REQUIREMENTS 1022

Examples
1: Mix two feed streams and perform an isothermal flash to create the column feed stream FD1. TITLE TAGFILE=COLUMND2.RAW DIME PRESSURE=PSIG, LIQVOL=BBL, VAPVOL=MFT3 COMPONENT DATA LIBID 1,NITROGEN/2,METHANE/3,ETHANE/4,ETHYLENE/5,PROPANE/ & 6, PROPYLEN/7,IBUTANE/8,NBUTANE/9,T2BUTENE/10,IBUTENE/ & 11,C2BUTNEN/12,IPENTANE/13,13BD/14,PENTANTE/15,2M2BUTEN THERMODYNAMIC DATA METHOD SYSTEM=GS STREAM DATA PROP STREAM=S1, TEMP=79, PRESSURE=100, RATE(GV)=##RT1##, & COMP=1,0.28/2,1.35/3,4.03/4,0.02/5,19.09/6,0.01/7,14.73/8,38.39/ & 9,0.01/10,1.02/12,9.82/14,10.17/15,0.4, NORMALIZE PROP STREAM=P4, TEMP=##TIP4##, PRESSURE=100, & RATE(LV)=##RTP4##, ASSAY=LV D86 STREAM=P4, DATA=0,##IP4##,/10,##10P4##/20,##20P4##/ & 50,##50P4##/90,##90P4##/100,##EP4## API STREAM=P4, AVERAGE=76 LIGHTEND STREAM=P4, COMP=7,0.09/8,7.58/9,0.13/12,20.63/ & 14,25.63, PERCENT(LV)=10 UNIT OPERATIONS FLASH UID=FL1 FEED S1, P4 PROD FD1 ISOTHERMAL DEFINE TEMP AS ##TEMPFD1## DEFINE PRESSURE AS STREAM=S1, MINUS, ##DPFD1## END

This example demonstrates the use of tag data for stream data, assay data and unit operating data.

Chapter 21.2

TAG DATA INPUT REQUIREMENTS 1023

This page intentionally is left blank.

Chapter 21.2

TAG DATA INPUT REQUIREMENTS 1024

Index
Air cooled heat exchanger, 583 general information, 583 parameters, 584 Analyses, 65 Assay stream data examples, 111 multiple assay blends, 112 special refinery properties, 83, 96 ASTM distillation, 97 Binary interaction data, 76 azeotropic data for binaries, 78 Benedict-Webb-Rubin-Starling, 76 Flory-Huggins, 78 Hayden-O'Connell, 76 ideal basis, 78 IDIMER, 76 infinite dilution activity coefficient, 78 Lee-Kesler-Plocker, 76 Margules, 78 mutual solubility, 78 NRTL, 77 Peng-Robinson, 77 Redlich-Kister, 77 Soave-Redlich-Kwong, 77 UNIQUAC, 77 Van Laar, 78 Wilson, 78 Binary VLE/VLLE data, 783 calculation points specifications, 784 evaluation conditions, 784 examples, 785 execution after flowsheet, 783 general information, 783 plot, 785 valid K-value methods, 785 Blend unit calculation options, 285 component data, 285 examples, 287, 296 refinery inspection properties, 286 Broyden approximation method, 665 Bypasses, 334 cake, 681, 687 Calculator examples, 749 FORTRAN statements, 740 general information, 736 intrinsic functions, 742 language elements, 738 Calculator procedure FORFORTRAN GOTO/IF/DO, 747 FORTRAN GOTO/IF/DO, 746 FORTRAN STOP/RETURN, 747, 749 stream property storage, 744 Calculator setup, 736 assign constants, 737 data retrieval, 737 dimension arrays, 736 results labelling, 737 stream sequencing, 737 Case study, 863 calculation options, 873 example, 880 general information, 865 identifier, 33 initial case, 866 interactive change, 200 modifying parameters, 863,

867
modifying parameters, CHANGE, 200 pamameter statement, 876

PRO/II KEYWORD MANUAL

Index MXXV

parametric studies, 864 cave, 383 cestimate, 66 Chemdist distillation algorithm, 387 column parameters, 390, 393 composition dampin g factor, DAMP, 393 examples, 401 homotopy analysis, 390, 400 limitations, 392 Naphtali-Sandholm algorithm, 392 performance specifications, general, 397 plotting results, 390 print options, 390 products, 395 testing for VLLE, 398 thermodyanamic set selection, 391 three-phase (VLLE) calculations, 392 tray efficiencies, 392, 398 chemicals distillation algorithm, 387 Column Feeds, 324 Column Heat, 333 Column hydraulics, 435 Packed column hyraulics. See Tray column hydraulics. also see Column Merging, 366, 506, 508 Column Parameters, 323, 350 Column Products, 325 Column Pseudo Products, 327 Component data component properties, 59 examples, 60 general information, 55 non-library components, 58 notes, 60 petroleum components, 52, 58 PRO/II component library, 55, 57 solid components, 58 UNIFAC structural data, 59 Component Lumping examples, 795 general information, 793

lumping conditions, 794 thermodynamic set selection, 794 Component properties, 52 blend unit, 285, 295 checking, 38 invariant special properties, 53 temperature dependent properties, 54 Component property reporter component data, 293 general information, 293 composition damping factor, 368, 511 Compressor aftercooler, 264 efficiency, adiabatic, 262, 263 efficiency, polytropic, 262, 263 examples, 265 fan laws, 262 general information, 260 parameter definition, DEFINES, 264 performance curves, 263 performance specifications, 261 thermodynamic set selection, 265 Condenser, 321 Condenser Type, 327 continuous stirred tank reactor, 657 Conversion reactor Reactor, conversion and equilibrium. See Countercurrent decanter examples, 697 general information, 694 operating conditions, 696 parameter definition, DEFINES, 693 rating or design, 695 thermodynamic set selection, 697 Creating Case Study, 875 Crystallizer crystal growth, 710 crystal nucleation, 710 examples, 711

PRO/II KEYWORD MANUAL

Index II

general information, 706 operating conditions, 707 rating or design, 709 CSTR, 657 Procedure data. See Cyclone American Petroleum Institute method, 722 examples, 731 general information, 721 IPARM inputs, 724 Koch and Licht method, 722 Lapple method, 722 operating conditions, 723 RPARM inputs, 727 RPARM outputs, 729 using in design mode, 722 using in rating mode, 721 D1160, 84 D2887, 84 D86, 83 Data base files, 47 Data sets, 62 Date, 33 DEFINE flowsheet parameters, 191 Density, 74 Depressuring unit, 895 calculation options, 896, 900, 903, 905 configuration, 899 examples, 911 feeds, 898 final time, 901 general information, 897 heat, 896 parameter definition, DEFINES, 897, 910 plot, 896 print, 896, 909 products, 898 relief, 896, 901 step time, 901, 902 thermodynamic set selection, 910 valve, 903 vessel, 895, 899

Dimension statement, 21 Dimensional units basis, 30 density, 26 dipole moment, 30 energy, 26 fouling coefficient, 27, 30 fraction, 30 heat capacity, 28 heat exchanger configuration, 27 heat transfer coefficient, 27 kinematic viscosity, 29 mass flow rate, 28 phase designators, 30 pressure or DP, 24 specific enthalpy, 26 surface tension, 30 temperature or time, 24 thermal conductivity, 29 time, 24 viscosity, 29 volumetric flow rate, 25, 29 weight, 24 work, 27 Dissolver examples, 703 general information, 700 mass transfer, 702 rating or design, 702 thermodynamic set selection, 701 EFACTOR, 346 English units, 34 Enthalpy, 75 Entropy, 75 Equilibrium reactor Reactor, conversion and equilibrium. See Exergy, 32, 48 Expander examples, 270 general information, 268 EXTRAN property data dimensional units, 791 evaluation conditions, 788 example, 792

PRO/II KEYWORD MANUAL

Index III

execution after flowsheet, 788 filename specification, 791 thermodynamic set selection, 791 Feedback controller, 815 control parameters or options, 817 DEFINE and VARY. See examples, 819 iteration level, 818 performance specification, 816 print options, 818 return unit, 818 stream variables, 817 unit variables, 817 use with MIN/MAX constraints, 817 Feedback Controller general information, 816 Feeds and Products, 368 Filtering centrifuge examples, 691 general information, 688 operating conditions, 689 rating or design, 688 thermodynamic set selection, 691 FINE flowsheet parameters examples, 195 reference stream properties, 192 reference unit operation parameters, 192 relation to specifications, 191 Flash adiabatic, 238, 240 bubble, 240 bubble point, 238 dewpoint, 238, 240 dewpoint - hydrocarbon, 238, 240 dewpoint - water, 238, 240 entrainment, 239 examples, 241 general information, 237 isentropic, 238, 240 isothermal, 238, 240 parameter definition, DEFINES, 241

performance specifications (TPSPEC), 240 thermodynamic set selection, 241 three phase (VLLE) calculations, 239 UpperDewPoint, 236 Flowsheet optimizer, 827 Broyden update, 836 constraints, 832 general information, 829 iteration level (CYCLES), 834 line search mode method, 837 object function, 829 objective function, 830 optimization parameters or options, 834 optimization variables, 831 performance specifications, 833 perturbation control, 832 plot, 830 print options, 834 return unit, 834 scaling suppression, 836 solution tolerance, 830 use with MIN/MAX constraints, 830 variable streams, 831 variable units, 831 Flowsheets topology, 147 unit sequencing, 42 Flowsheetsrecycles, 148 FZONE, 368 Gear method, 647 Gibbs reactor, 625 adiabatic, 628 approach to equilibrium - overall, 633 conversion, 633 definition of atomic groups, 631 examples, 635 free energy minimization, 626 isothermal operation, 628 parameter definition, DEFINES, 635

PRO/II KEYWORD MANUAL

Index IV

solution parameters, 629 stoichiometry, 635 thermodynamic set selection, 635 three phase (VLLE) calculations, 628 Heat exchangers Bell-Delaware method, 567 cocurrent flow, 566 countercurrent flow, 566 fouling layer thickness, 558 fouling resistance, 558 heat transfer coefficient estimate, 566 heat transfer coefficient scaling, 566 log-mean-temperature difference, 568 pressure drop, 558 pressure drop prediction method, 567 tube passes, 550 tube patterns, 551 Heat exchangers, 529 area, 537 attached to column, 530, 535, 536, 547 cocurrent flow, 537 countercurrent flow, 537 examples, 542 HXRIG, 545 LMTD correction factor, 538 maximum UA specification, 538 parameter definition, DEFINES, 540 performance specifications, 530 perfromance specifications, 538 plot, 532, 548 pressure drop, 534 rigorous rating, HXRIG, 545 shell passes, 538 simple model, HX, 529 thermodynamic set selection, 541

three phase (VLLE) calculations, 548 tube configuration, 548 UMAX, 538 utilities, 534 zones, 532 Heat exchangers fouling layer thickness, tube side, 553 Heat exchangers fouling resistance, 553 Heat exchangers pressure drop, 553 Heat exchangers pressure drop, 553 Heat exchangers finned tubes, 555 Heat exchangers nozzles, 555 Heat exchangers baffles, 559 Heat exchangers nozzles, 561 Heat exchangers attached to column, 563 Heat exchangers heat transfer, 566 Heat exchangers zones analysis, 568 Heat exchangers parameter definition, DEFINES, 569 Heat exchangers thermodynamic set selection, 569 Heat exchangers examples, 569 Heat exchangers LNGHX, 573 Heat exchangers performance specifications, 576 Heat exchangers hot and cold cells, 577 Heat exchangers plot, 579

PRO/II KEYWORD MANUAL

Index V

Heat exchangers parameter definition, DEFINES, 579 Heat exchangers thermodynamic set selection, 580 Heat exchangers examples, 580 Heating-Cooling curves adiabatic curves, 768 bubble point curves, 768 dew point curves, 768 evaluation conditions, 767 examples, 774 isothermal curves, 768 plot, 765, 767 print options, 772 thermodynamic set selection, 773 with column, 769 with flash, 769 Heating-Cooling curves. See HCURVE Heating-Cooling curves general information, 767 HETP, 449 HEXTRAN property data, 787 general information, 788 Homotopy Analysis, 386 HVARYFLAG, 347 Hydrates calculation points specifications, 779 evaluation conditions, 779 example, 781 free water assumption, 779 general information, 779 hydrate inhibitors, 780 possible hydrate formers, 779 Hydraulics Calculations Tray and packing, 350 Individual dimensional unit qualifiers, 21 Initial Estimate Generator, 336 Initial Estimates, 366 Inside/out distillation algorithm, 421

column merging, 427 column parameters, 425, 428 flash zone, 425 limitations, 428 performance specifications, 423 plotting results, 424 thermosiphon reboilers, 428 Inside-Out algorithm, 359, 502 Interactive execution, 883 change, 885, 886, 891 commands, 884 set, 884 view, 886 internal stream property, 342 Liquid-liquid extraction, 481 column parameters, 484, 492 conventions, 483 examples, 494 feeds and products, 484 heat loss/gain, 486 initial estimate generator, IEG,

488
performance specifications,

489
plotting results, 492 print options, 490 pseudo products, 485 side heater/cooler, 486 specification variables, 490 stage pressure, 487 thermodynamic set selection, 493 tolerances, 493 user-supplied profile estimates,

488
LMTD, 531 LNGHX Heat exchangers. See Mass balance, 46 Melter/Freezer examples, 717 general information, 714 operating conditions, 715

PRO/II KEYWORD MANUAL

Index VI

parameter definition, DEFINES, 717 thermodynamic set selection, 717 Membrane Separator General Information, 299 Input Description, 300 Metric units, 34 Mixer examples, 253 general information, 251 parameter definition, DEFINES, 252 performance specifications, 252 product streams, 252 thermodynamic set selection, 252 Multi-variable controller general information, 822 plot, 822 print options, 824 return unit, 824 Multi-variable controller (MVC) examples, 825 Multi-variable controller (MVC), 821 Multi-Variable controller (MVC) control parameters or options, 824 iteration level (CYCLES), 824 performance specifications, 822 scaling factor, 823 stream variables, 823 unit variables, 823 Naphtali-Sandholm algorithm, 392 Newton-Raphson convergence, 382 objective, 67 Objective Function Use, 69 Ouput ASTM and TBP reports, 46 Outdimension statement, 21 Output calculational path, 46 chemical processing format, 88, 127 component basis, 45 CPU time, 46 gas processing format, 88, 126

mass balance, 46 print options, 44 refinery format, 127 scaling, 32 stream properties, 45 stream report writer, 125 user-defined format, 88, 126, 133 Packed column hydraulics, 435 flooding factor, 460 Norton pressure drop calculations, 448 pressure profiles, 448 rating, 448, 459 required data, 449, 460 restrictions, 462 sizing, 447 Sulzer packing, 459 theoretical stages, 449, 459 Performance Specifications, 340, 373, 520 Performing Homotopy Analysis, 346, 374, 521 Phase Assignment Flash, 238 Phase envelope claculation points specifications, 776 constant liquid fraction curve, 777 equations of state allowed, 775 evaluation conditions, 776 examples, 778 general information, 775 plot, 775, 777 thermodynamic set selection, 777 Pipe, 271 examples, 281 general information, 272 line sizing, 279 Moody friction factor, 276, 650 parameter definition, DEFINES, 280 pressure drop, correlations, 272 roughness, absolute, 276, 281, 553, 650

PRO/II KEYWORD MANUAL

Index VII

roughness, relative, 276, 553, 650 thermodynamic set selection, 281 three phase (VLLE) calculations, 274 total resistance coefficient, KFACTOR, 274, 279 unit operation cross-referencing, 165 Plotting Results, 349 Plugflow reactor general information, 641 Procedure data. See preexponential frequency factor, 660 Print Options, 347 Procedure data, 205 FORTRAN intrinsic functions, 213, 214 intrinsic functions, 215 predefined variables, 207 Process Tag/Raw Data Files, 999 comments, 999 entering date, 999 entering tags, 999 example, 1000 input file, 1000 tag file, 1000 Products, 384 Pump efficiency, 246 examples, 247 general information, 245 parameter definition, DEFINES, 246 performance specifications, 246 thermodynamic set selection, 247 Pumparounds, 334 Reaction data, 221 defining a reaction set, 223 identifying a reaction, 224 stoichiometry, 225 Reactive distillation, 403 assigning reaction sets, 407

boiling pot reactor, 412 defining a local reaction, 413 defining a local reaction set, 413 defining conversion data, 415 examples, 416 homotopy analysis, 411 kinetic and equilibrium reaction data, 415 polymer components, 411 reaction conversion data, 405 reaction parameters, 408, 410, 413 restrictions, 405 tray volume definition, 403, 408, 409 two-phase reactors, 412 Reactor, conversion and equilibrium general information, 616 Reactor, conversion and equilibrium adiabatic operation, 605 conversion specification, 607 equilibrium specification, 607, 609 examples, 611 general information, 604 generalized, shift, methanation, 603, 615 isothermal operation, 605 parameter definition, DEFINES, 611 simultaneous conversion reactions, 604 suppression of heat balance, 606 thermodynamic set selection, 611 three phase (VLLE) calculations, 605 Reactor, conversion and equilibrium three phase (VLLE) calculations, 617 Reactor, conversion and equilibrium adiabatic operation, 617 Reactor, conversion and equilibrium

PRO/II KEYWORD MANUAL

Index VIII

isothermal operation, 617 Reactor, conversion and equilibrium error handling, 619 Reactor, conversion and equilibrium heat of reaction, 619 Reactor, conversion and equilibrium conversion specification, 620 Reactor, conversion and equilibrium parameter definition, DEFINES, 622 Reactor, conversion and equilibrium thermodynamic set selection, 622 Reactor, conversion and equilibrium examples, 622 Reboiler, 321, 330 Recycle, 845 acceleration, 847, 849 acceleration parameters or options, 849 Broyden acceleration method, 848 columns with attached heat exchangers, 846 columns with sidestrippers, 846 convergence tolerance, 37 default tolerances, 851 examples, 851 general information, 845 iteration level, 846 loop definition, 850 mass and energy recycles, 845 stream selection, 40 stream tolerances, 847 thermal recycle loops, 846 thermal recycles, 846 trials, 847 user-defined recycle sequence, 850 Wegstein acceleration method, 847, 850 reflux, 343 reflux ratio, 343 Regress

data sets, 61 Regression (REGRESS) REGRESS User Guide. See Reid vapor pressure basis, 38 Reset unit examples, 291 general information, 289 thermodynamic set selection, 290 Restart, 853 calculation options, 857, 858 case identification, 856, 857, 858 case study, 858 examples, 859 general information, 855 input file, 855 new file, 856 old file, 856 report, 858 resume, 857 rigorous distillation algorithms, 320 Rotary drum filter cake properties, 683 examples, 685 general information, 682 operating conditions, 683 rating or design, 682 sphericity, 684 Runge-Kutta method, 647 RVP Reid vapor pressure. see Scaling output, 32, 42 unit operations not scaled, 42 Separator, Membrane. See Membrane Separator Shortcut distillation algorithm,

471
calculation models, 475 column models, 472 condensers, 474 examples, 477 feeds and products, 473

PRO/II KEYWORD MANUAL

Index IX

Fenske calculations, 472 Gilliland correlation, 472 key component identification,

475
minimum reflux, RRMIN, MMMIN, 475 minimum tray requirements, FINDEX, 475 specifications, 476 thermodynamic set selection,

476
Side Columns, 382 Side heater/coolers, 322 siderectifier, 322 sidestrippers, 322 Simple heat exchanger Heat exchangers. See Solid components attributes, 123 examples, 123 particle size distribution (PSD), 121 particle size distribution, PSD, 123 solid attributes, 121 Solid-liquid equilibrium (SLE), 74 Solids dryer examples, 680 general information, 676 moisture content, 679 operating conditions, 675 parameter definition, DEFINES, 676 thermodynamic set selection, 676 Solids separator general information, 719 operating conditions, 720 Solids unit operations, 673 countercurrent decanter, 693 crystallizer, 705 dissolver, 699 filtering centrifuge, 687 melter/freezer, 713 rotary drum filter, 681 solids dryer, 675, 676

solids separator, 719 Special properties user-defined, SPROP, 85 Special refinery properties printing, 126 Specification Variables, 343 Specifications automatic referencing, 185 column property, 183 degrees of freedom, 182 examples, 188 operator entry, 184 primary and reference entries, 183 stream property, 183 tolerances, 41 VALUE entry, 185 Speical properties kinematic viscosity, 84 Splitter examples, 258 general information, 256 parameter definition, DEFINES, 257 performance specification, 257 performance specifications, 182 split specifications, 256 thermodynamic set selection, 258 Standard vapor conditions, 37 STCALC, 755 Stream assay, 83, 95, 111 comments, 142 component flowrates, 87 distillation data, 83 examples, 93, 111, 142 gravity data, 84, 103 Identification, 86 lightend, 84 molecular weight, 84 name, 85, 126 notes, 126 number, 127 output format, 86, 88, 125 particle size distribution, PSD, 85 property, 83

PRO/II KEYWORD MANUAL

Index X

reference stream, 85 special properties, 84 thermal data, 87 with solids, 85 Stream calculator general information, 755 Stream calculator, STCALC calculation options, 762 feed blending, 757 parameter definition, DEFINES, 763 stream splitting products, 757 stream splitting specifications, 759 stream synthesis products, 760 stream synthesis specifications, 761 thermodynamic set selection, 763 Stream documentation Stream, output format. See supercede, 324 SURE algorithm, 377 Tag data input requirements assay data, 1005 component data, 1003 distillation data, 1005 gravity data, 1006 lightends data, 1007 stream data, 1004 TBP Cutpoint Specification, 373, 520 TBP distillation property, 84, 101 Theoretical Stages, 320 Thermodynamic input summary, 71 alpha formulations, 79 binary interaction data, 76 fluid thermodyanmic properties, 73 group interaction data, 78 method selection, 71 special refinery properties, 79 transport properties, 71, 72 user-added subroutine data, 80 water handling methods, 73

Thermodynamic Set, 353 Thermosiphon Reboiler, 370, 516 Thermosiphon Reboilers, 367, 509 Three-phase Distillation, 382 Tolerance enthalpy, 352 equilibrium, 351 Tolerances, 351 column calculations, 40 performance specifications, 185 recycle convergence, 40 Tray column hydraulics, 435 diameter, 442 examples, 447 Fair seive tray calculations, 438 flooding factor, FF, 442 Glitsch valve tray calculations, 438 keyword summary, 435 sizing and rating, 438 tray rating, 442 tray spacing, 439 tray thickness, 442 Tray Efficiencies, 344 Tray numbers, 320 Tray Pressure, 335 True vapor pressure basis, 37 Unit operations calculational sequencing, 38 commonly used input features, 149 flowsheet topology, 147 performance specifications, 182 summary of units in PRO/II, 149 Upstream unit operation, 801 calculation options, 801, 804 constant volume depletion, 802, 806 examples, 809 gas oil ratio, 805 general information, 802 liquid dropout, 801 mode specific input, 807 relative volume, 802, 805

PRO/II KEYWORD MANUAL

Index XI

stream selector, 805 User-supplied Profile Estimates, 338 User-Supplied Profile Estimates, 372 Valve examples, 250 general information, 249 parameter definition, DEFINES, 250 performance specifications, 250

thermodynamic set selection, 250 van't Hoff method, 707 VARY flowsheet parameters, 197 column, 200 examples, 201 flowsheet optimizer, 199 liquid-liquid extractors, 200 multi-variable controller, 199 Water-hydrocarbon systems, 322

PRO/II KEYWORD MANUAL

Index XII