Manual For CFD-ACE Software v2014

CFD-ACE+ V2014.
0
Modules Manual, Part 1

1997-2014 by ESI-Group
This ESI Group documentation is the confidential and proprietary product of ESI-Group, Inc. Any unauthorized use, reproduction, or transfer of
this manual is strictly prohibited. This documentation is subject to limited distribution and restricted disclosure.
CFD-ACE, CFD-ACE+, CFD-CADalyzer, CFD-VIEW, CFD-GEOM, SimManager, CFD-TOPO, CFD-VisCART, CFD-Micromesh and CFD-
FASTRAN are registered trademarks of ESI-Group.
Portions of this product are owned by third-party software vendors.
Revision Information
The information in this guide applies to all current ESI CFD products until superseded by a newer version of this guide.
Published July 2014
UA/CFD_/14/02/01/A
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The documents and related know-how herein provided by ESI Group subject to contractual conditions are to remain confidential. The CLIENT
shall not disclose the documentation and/or related know-how in whole or in part to any third party without the prior written permission of ESI
Group.
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Software Support: support.cfd@esi-group.com
Software Sales: cfdinfo@esi-group.com

v
Table of Contents
Chapter 1. Modules ........................................................................................................................................ 1
Introduction............................................................................................................................................................... 1
ESI Group Around the World ................................................................................................................................ 1
About CFD-ACE+ ................................................................................................................................................... 2
About the Manuals ............................................................................................................................................... 4
Getting Started ..................................................................................................................................................... 5
Customer Support ................................................................................................................................................. 7
Flow Module ............................................................................................................................................................ 11
Introduction ........................................................................................................................................................ 11
Applications ........................................................................................................................................................ 11
Features .............................................................................................................................................................. 12
Limitations .......................................................................................................................................................... 13
Theory ................................................................................................................................................................. 14
Implementation .................................................................................................................................................. 22
Frequently Asked Questions ............................................................................................................................... 63
Examples ............................................................................................................................................................. 72
References .......................................................................................................................................................... 72
Heat Transfer Module ............................................................................................................................................. 73
Introduction ........................................................................................................................................................ 73
Applications ........................................................................................................................................................ 73
Features .............................................................................................................................................................. 75
Limitations .......................................................................................................................................................... 75
Heat Transfer Theory .......................................................................................................................................... 76
Implementation .................................................................................................................................................. 79
Frequently Asked Questions ............................................................................................................................... 99
Heat Transfer Examples .................................................................................................................................... 100
References ........................................................................................................................................................ 100
Turbulence Module ............................................................................................................................................... 101
Introduction ...................................................................................................................................................... 101
Applications ...................................................................................................................................................... 101
Features ............................................................................................................................................................ 101
Limitations ........................................................................................................................................................ 102
Theory ............................................................................................................................................................... 102
Implementation ................................................................................................................................................ 141
Post Processing ................................................................................................................................................. 154
Frequently Asked Questions ............................................................................................................................. 154
Examples ........................................................................................................................................................... 155
References ........................................................................................................................................................ 156
Chemistry .............................................................................................................................................................. 158
Introduction ...................................................................................................................................................... 158
Applications ...................................................................................................................................................... 158
Features ............................................................................................................................................................ 159
Limitations ........................................................................................................................................................ 163
Theory ............................................................................................................................................................... 163
Implementation ................................................................................................................................................ 185
References ........................................................................................................................................................ 216
User Scalar Module ............................................................................................................................................... 216
Overview ........................................................................................................................................................... 216
Applications ...................................................................................................................................................... 217
CFD-ACE V2013.4 Modules Manual Part 1
vi
Features ............................................................................................................................................................ 217
Limitations ........................................................................................................................................................ 218
Theory ............................................................................................................................................................... 218
Implementation Overview ................................................................................................................................ 218
References ........................................................................................................................................................ 226
Radiation Module .................................................................................................................................................. 226
Introduction ...................................................................................................................................................... 226
Applications ...................................................................................................................................................... 227
Theory ............................................................................................................................................................... 227
Solution Methods ............................................................................................................................................. 232
Radiative Properties.......................................................................................................................................... 263
Post Processing ................................................................................................................................................. 268
References ........................................................................................................................................................ 275
Cavitation Module ................................................................................................................................................. 276
Introduction ...................................................................................................................................................... 276
Cavitation-Applications ..................................................................................................................................... 276
Features ............................................................................................................................................................ 282
Limitations ........................................................................................................................................................ 283
Cavitation-Theory ............................................................................................................................................. 284
Cavitation-Implementation .............................................................................................................................. 294
References ........................................................................................................................................................ 301
Grid Deformation Module ..................................................................................................................................... 301
Introduction ...................................................................................................................................................... 301
Applications ...................................................................................................................................................... 302
Fluid-Structures Interaction Problems .............................................................................................................. 302
Simple Prescribed Motion ................................................................................................................................ 302
User Defined Motion ........................................................................................................................................ 302
Features and Limitations .................................................................................................................................. 302
Limitations ........................................................................................................................................................ 305
Implementation ................................................................................................................................................ 306
Stress Module ........................................................................................................................................................ 317
Introduction ...................................................................................................................................................... 317
Applications ...................................................................................................................................................... 318
Features ............................................................................................................................................................ 324
Limitations ........................................................................................................................................................ 324
Theory ............................................................................................................................................................... 325
Examples ........................................................................................................................................................... 335
Stress Concentration Demo .............................................................................................................................. 335
Hoop Stress Demo ............................................................................................................................................ 337
Large Deflection Demo ..................................................................................................................................... 338
Stress Concentration in a Circular Cylinder Validation Case ............................................................................. 339
Thermoelastic Deformation of a Cylinder Validation Case ............................................................................... 340
References ........................................................................................................................................................ 342
Electric Module ..................................................................................................................................................... 343
Introduction ...................................................................................................................................................... 343
Applications ...................................................................................................................................................... 343
Features ............................................................................................................................................................ 344
Limitations ........................................................................................................................................................ 344
Table of Contents
vii
Theory ............................................................................................................................................................... 344
Implementation ................................................................................................................................................ 362
Symbol Definitions ............................................................................................................................................ 391
References ........................................................................................................................................................ 392
Appendix A Post-Processing Variables by Module ........................................................................................ 394
Appendix B Post-processing Engineering Quantities by Module .................................................................. 404
FLOW ................................................................................................................................................................ 404
HEAT ................................................................................................................................................................. 405

1
Chapter 1. Modules
Introduction
ESI Group Around the World
ESI Group employs many high-level specialists worldwide. Headquartered in Paris, France, the company and its
global network of agents provide sales and technical support to customers in more than 30 countries. The
following figure shows some of our locations. Please visit www.esi-group.com for more locations and information.

ESI Group Locations Around the World
ESI Group Headquarters ESI Group Rungis
100-102 Avenue de Suffren
75015 Paris
FRANCE

Phone: +33 (0)1 53 65 14 14
Fax: +33 (0)1 53 65 14 12
Parc d'Affaires SILIC
99 rue des Solets
BP 80112
94513 Rungis cedex
FRANCE

Phone: +33 (0)1 41 73 58 00
Fax: +33 (0)1 46 87 72 02
2
About CFD-ACE+
CFD-ACE+ is a set of software applications for multi-physics computational analysis. The programs provide an
integrated geometry and grid generation software, a graphical user interface for preparing the model, a
computational solver for performing the simulation, and an interactive visualization software for examining and
analyzing the simulation results.
The standard CFD-ACE+ package includes the following applications:
CFD-GEOM - geometry and grid generation.
CFD-VisCART - a 3D viscous, unstructured adaptive Cartesian mesh grid generation system for use with
the CFD-ACE+ and CFD-FASTRAN flow solvers.
CFD-ACE-GUI - graphical user interface to the CFD-ACE-SOLVER
CFD-ACE-SOLVER - advanced, multiphysics solver
CFD-VIEW - interactive post processor
The information contained within specifically addresses the CFD-ACE-SOLVER and its interaction with CFD-ACE-
GUI. A schematic representation of the applications is shown below.
Modules
3

Schematic Representation of CFD-ACE+
CFD-ACE+ provides an interactive tool kit for building the input required for the CFD-ACE-Solver. You can use it in
conjunction with other ESI CFD products to form a complete solution analysis package. Other ESI CFD products
include:
CFD-VisCART - provides Cartesian and viscous Cartesian grid generation capabilities.
4
CADalyzer - works with native CAD geometries and provides automatic grid generation for CFD
calculations
CFD-TOPO - predicts the transport, chemistry, etch and deposition of semiconductor materials on the
microscopic scales
SimManager - uses the CFD-ACE+ package to perform parametric and optimization studies using various
parameters (e.g. geometrical parameters, boundary values, etc.)
About the Manuals
The User Manual describes the CFD-ACE+ operations and features of the CFD-ACE-Solver which are module
independent. We recommend that you first read the User Manual Overview to learn the basics of how the CFD-
ACE+ application works, and then review the remaining information in the User Manual.
The Modules Manual contains a section for each of the CFD-ACE+ modules that appear in the Problem Type (PT)
Panel. Each section includes introduction, applications, and features sections that can help determine which
module can help you model your systems.
Both the User Manual and the Modules documentation are divided into to parts. The following tables provides a
quick view of where to find topics of interest.
User Manual Modules
Part 1
Introduction
User Manual Overview
Database Manager
Arbitrary Interface Boundary Conditions
Thin Wall Boundary Conditions
Cyclic Boundary Conditions
Periodic Boundary Conditions
Fan Model
Momentum Resistance
Porous Media
Rotating Systems
Parallel Processing
Chimera Grid Methodology
Appendix A - CFD-ACE+ Files
Appendix B - DTF Utility
Appendix C - CFD-ACE Python Scripting
Appendix D - Physics Compatibility Matrix
Part 2
Part 1
Introduction
Flow
Heat Transfer
Turbulence
Chemistry
User Scalar
Radiation
Cavitation
Grid Deformation
Stress
Electric
Appendix A - Post Processing Variables

Part 2
Introduction
Magnetic
Spray
Macro Particle
Modules
5
Introduction
User Manual Overview
User Subroutines
Numerical Methods
Mixing Plane
Filament Model
Heat Exchanger Model
DSMC Method
Applications: Electrokinetics
Applications: Ionization
Applications: Dielectrophoresis (DEP)
Applications: Solidification
Applications: Fuel Cell Modeling
Applications: Biochemistry
Applications: Electroplating
Appendix A - CFD-ACE+ Files
Appendix B - DTF Utility
Appendix C - CFD-ACE Python Scripting
Appendix D - Physics Compatibility Matrix
Free Surface (VOF)
Plasma
Two-Fluid
Kinetic
Semi Device
Appendix A - Post Processing Variables

Getting Started
EXECUTE THE SOFTWARE
To execute the graphical software (once the environment and path has been set according to the installation
instructions that can be found on the CFD Portal) from the command line, enter one of the following commands in
a DOS window on Windows Systems or in a shell on Linux/UNIX systems:
CFD-GEOM
CFD-CADA
CFD-VisCART
CFD-ACE-GUI
CFD-FASTRAN-GUI
CFD-TOPO-GUI
CFD-VIEW
SimManager
The appropriate solver can be executed from CFD-ACE-GUI, CFD-FASTRAN-GUI, CFD-TOPO-GUI, or SimManger.
They can also be submitted from the command line using:
CFD-ACE-SOLVER -dtf model.DTF
6
CFD-FASTRAN-SOLVER -dtf model.DTF
CFD-TOPO-SOLVER -dtf model.DTF
If multiple versions of the software have been correctly installed, then the old version can be executed using: CFD-
GEOM -runver 2006 (which will run version 2006 of GEOM).
Note your license file will dictate which applications you can execute.
ADD SHORTCUTS TO THE START MENU
Windows users that installed via CD will have short cuts under Start -> Programs -> ESI-Software. If your software
was received via ftp or the CFD portal, then you can create your own short cuts. To do so:
1. Create an ESI_Software folder typically under C:\Documents and Settings\All Users\Start Menu\Programs
2. Copy the desired icons from the latest 20xx.x\UTILS\icons directory in the ESI_Software folder
3. In Windows Explorer, right click on the icon and select: Create Shortcut
4. Right click on the just created shortcut and select: Properties
5. Change the target to the desired application in the 20xx.x\UTILS\bin directory (for instance: CFD-
VIEW.exe)
6. Change the Start in directory to your desired starting location
7. Select the Change Icon button and browse back to the originally icon in the 20xx.x\UTILS\icons directory
and select the appropriate icon.
8. Delete the icon that is setting Start Menu\Programs directory
9. Repeat as needed
Note the target string can contain at the end the -runver option (ie. -runver 2006) so that a specific version of the
software can be executed. If this option is not specified, by default the latest version found will be executed.
REQUEST A LICENSE FILE
The following table gives the e-mail addresses to request a license key, or contact your local ESI Sales
Representative.
Region Contact Person
Africa Matteo.Palmonella@esi-group.com
Asia Pacific
China Catherine@atechina.com
Japan HF@esi.co.jp
Korea LJS@esi.co.kr
India Venugopal.Rallabhandi@esi-
group.com
Rest of Asia Chan.Yin.Chau@esi-group.com
Australia / New Zealand Chan.Yin.Chau@esi-group.com
Modules
7
Europe
Eastern Europe Vera.Batkova@mecasesi.cz
Jan.Stych@mecasesi.cz
France Joann.Marchais@esi-group.com
Germany Christine.Koch@esi-group.com
Italy Denis.Luci@esi-group.com
Spain Emilio.Mencia.de.Miguel@esi-
group.com
United Kingdom Trevor.Edwards@esi-group.com
Rest of Europe Matteo.Palmonella@esi-group.com
Middle East Matteo.Palmonella@esi-group.com
Americas
North Amy.Teets@esi-group.com
South Arthur.Camanho@esi-group.com
Customer Support
ESI-CFD provides excellent customer support, with staff located around the globe. Please call on us if you have any
questions about the use of your software or modeling applications.
Web site http://www.esi-cfd.com (CFD Portal)
http://www.esi-group.com (Corporate)
Software support support.cfd@esi-group.com
File attachments up to 10 MB allowed.
ftp site ftp.esi-cfd.com
Use to upload files larger than 10 MB.
Contacts USA Huntsville +1 (256) 713-4750
USA San Jose +1 (408) 824-1212
USA Detroit +1 (248) 381-8040
United Kingdom +44 (0) 1543 397 900
France +33 (0)1 41 73 59 42
Germany +49 201 125 072 14
8
Italy +39 05163335577
Israel +972 77 500 5864
India Pune +91 20 2689 8172
India Bangalore +91 80 4017 4709
China +86 (10) 65544907/8/9/10
Japan +81 045 682 7070
+81 03 6381 8496
Korea +82 02 3660 4500/4516
+82 31 737 2987
Australia +61 2 8571 0800
Go ToMeeting
http://www.gotomeeting.com / http://www.joingotomeeting.com
An e-mail invitation is usually issued, but you can look for the meeting
here.
Community Forum
http://www.esi-cfd.com/component/option,com_smf/Itemid,188/
Used for consulting types of questions (for example, How can I do this?,
Have you ever done this?, Does anybody have an example of that?, and so
forth).
Only registered members are allowed to access this section, so you will
need to log in or register for an account with Community Forums.

GETTING SUPPORT FROM THE HELP MENU
From the menu bar, click Help. You can then opt to open the Help file, go to the ESI software home page, or view
information about the application you are running. The About option opens a splash screen that shows version
numbers for the application itself, libraries, and build platform as well as the build date and copyright information.
Note If you have not opened a model yet, you can also select the same help options from Resources on the
opening window.
Modules
9
HOW TO REPORT PROBLEMS
If the Help options do not answer your questions or address your concerns, you may contact ESI Support at
support.cfd@esi-group.com. File attachments are limited to 10 MB via email. For larger files, use our ftp site
(ftp.esi-cfd.com).
When you report a problem please include the following information:
Platform information
Product/Application version number
Modules/Features you were using
Type of problem you were working on
Any error messages that you may have received in the output/log files or on the screen.
Applicable files (GGD, VGD, DTF, output files, etc. - put larger files on the ftp site)
Precise description of how you observed the problem
Instructions on how Support can reproduce the problem
TRANSFERRING FILES VIA FTP
ESIs ftp site can handle large files, so do not be concerned about the size of DTF files that you upload.
Use your favorite ftp client or web browser to upload files to our ftp site, ftp://ftp.esi-cfd.com. The login name and
password for the public account on the ftp site is listed in the Knowledge Base section of the CFD Portal.
Customers who prefer to use a web browser with drag-and-drop functionality should use the following syntax:
ftp://username:password@ftp.esi-cfd.com/pub
After you have accessed ftp.esi-cfd.com, you can create a directory for your files under the pub subdirectory. In
your email to Support, inform Support where the uploaded files are located.
SECURITY CONCERNS WHEN USING FTP
If you are concerned about protecting proprietary data, please be aware of the following:
You can choose to send output files, log files or scripts instead of GGD, VGD, DTF, etc. files. Also, in case of
DTF files, you can choose to send only the output of the view data command:
% DTF -vd model.DTF
This prints only the simulation data contained in the DTF file. There is no geometry or boundary condition
information printed. Support can resolve many problems just by looking at the simulation data settings.
It is ESI Group policy to handle all customer data as confidential, even if a Non-Disclosure Agreement has
not been executed.
ESI Group will sign a Non-Disclosure Agreement upon request. Contact your sales agent or Distributor to
discuss this option.
10
Customer Support can set up password-protected ftp accounts on the ftp site so that no other users can
see your directory or files on the ftp server. No one but you and Support will know you are putting files on
the ftp server. Ask Support if you wish to have a password-protected ftp account.
Support may be able to help you using GoToMeeting. GoToMeeting enables an on-line meeting where ESI
CFD Support Engineers can see your desktop, including your DTF file, and see the problems you are having
without the need for you to transfer any files off of your computer. GoToMeeting can allow the remote
party (Support) to take control of the mouse and drive the session, but this does not happen by default
(you would have to give permission). Please request a GoToMeeting session with Support if you feel this is
the best way to resolve your problem.
You can often create a simplified model that represents your real model, but has different boundary
condition values and a different geometry. Sometimes in the process of creating a simplified model to
send to Support, you may discover that the simplified model works fine, and this additional information is
often enough to identify the root cause of the problem.
HOW TO DETERMINE YOUR PLATFORM
If you have properly installed the ESI CFD software and configured your environment, you should be able to open a
command-line shell. At the prompt, type the following text. (The subsequent output should be sufficient for
Support to know what platform you are actually running.)
% python2.4_cfd
>>> import platform
>>> print platform.platform()
>>> print platform.architecture()
<Ctrl-Z> to end the session (Ctrl-D on Unix/Linux)
In addition, you should provide information about which software package you downloaded. If you are on a Unix
or Linux system, or you can run Cygwin under Windows, you can get the canonical platform name by running this
script:
% getCanonical.sh
If ESI_HOME is set correctly and $ESI_HOME/UTILS_2007/bin is first in your PATH, both these commands will be
found. Windows users without Cygwin can send the output from the Python commands; that is sufficient.
Windows users may first need to set PYTHONHOME so that the interpreter finds its required library files. Do this
either under Settings/Control Panel/System/Advanced/Environment Variables, or from a DOS shell:
% set PYTHONHOME="%ESI_HOME%\UTILS_2007\Python2.4_CFD"
HOW TO DETERMINE THE PRODUCT/APPLICATION VERSION NUMBER
1. Launch the product/application (CFD-GEOM, CFD-ACE-GUI, etc.)
2. Click the Help menu.
3. Click About <application name> (for example, About CFD-ACE-GUI).
4. Make a note of the version number.
-or-
Modules
11
1. Open a command prompt.
2. On the command line, enter, for example, CFD-ACE-GUI -v and press Enter. This command is case
sensitive and includes a space before v. A file (CFD-ACE-GUI.version in this case) is created, in the current
working directory, which contains the build date and version information.

Flow Module
Introduction
This sectiontopic describes the Flow module which is the heart of CFD-ACE+ and is used in most simulations.
Use the Flow module to find the solution for (1) the velocity field by solving for the x-, y-, and z-momentum
equations and (2) the pressure field by solving the pressure correction equation.
You can use the Flow module with one or more of the other CFD-ACE+ modules to provide a multiphysics-based
solution to an engineering problem. (For example, you can couple flow with heat transfer, mixing, finite-element
stress solution, and so forth.)
You can read more about the Flow module in the following topics:
Applications
Features
Limitations
Theory
Implementation
Frequently Asked Questions
Examples
References
Applications
The Flow module allows CFD-ACE+ to simulate almost any fluid (gas or liquid) flow problem. Both internal and
external flows can be simulated to obtain velocity and pressure fields. Following are some examples of applications
that use the Flow module exclusively, as well as a list of other modules that can be used together with the Flow
module to produce a multiphysics simulation. A laminar flow is assumed unless the Turbulence module is
activated.
Flow Visualization
CFD-ACE+ flow solutions can be used to provide detailed information about a flow field. For example, vector plots
can be used to depict the magnitude and direction of the flow velocity. Also, streamline traces can be produced to
show how the flow progresses through the solution domain.
12
Pressure Field Calculations
The Flow module is often used to determine the pressure field within a given geometry. Using CFD-ACE+ to predict
the pressure drop through a device can help determine the amount of power needed to drive the flow. For
external flow applications, the pressure field can be used to obtain pressure forces acting upon the body.
Mass Flow Calculations
The Flow module solves the velocity and pressure equations, and, hence, can be used to determine the mass flow
characteristics of an internal flow system. In addition, CFD-ACE+ can determine the mass flow rate through a
system for a given differential pressure. Also, mass flow calculations are useful for determining flow splits when
the flow is bifurcated.
Multiphysics Applications
You can use the Flow module with many of the other CFD-ACE+ modules to perform multiphysics analyses. The
more commonly included modules are listed here. Examples of these types of applications are given in each
modules Examples section.
Turbulence (Flow is required)
Heat Transfer (with or without radiation)
Chemistry (Flow is required; with or without gas-phase and surface reactions; biochemistry)
User Scalar
Spray (Flow is required) (see Module Manual, Part 2)
Free Surfaces (Flow is required) (see Module Manual, Part 2)
Two Fluid (Flow is required) (see Module Manual, Part 2)
Cavitation (Flow is required)
Grid Deformation
Finite Element Stress
Plasma (Flow is required) (see Module Manual, Part 2)
Kinetic (see Module Manual, Part 2)
Electric and Magnetic Module (Electrophysics)
Features
The Flow module has many inherent features that may or may not be activated for any given simulation.
Non-Newtonian Viscosity Options
The Flow module can model non-Newtonian flows through the use of power law and Carreau law viscosity
property options. (See Volume Conditions for details on activating non-Newtonian viscosity properties.)
Modules
13
Swirl Model
A swirl model provides a solution for tangential velocity (W) in 2D-axisymmetric geometries. This feature can be
used to yield 3D results from a 2D axisymmetric computational grid system, thus, saving computational resources.
Slip Wall Boundary Conditions
The default treatment for Wall boundary conditions is the no-slip condition for momentum and heat transfer (that
is, all velocity components are set to the wall velocity, usually zero, and the gas temperature is set to the wall
temperature).
However, at low pressures (on the order of 1 mTorr) the no-slip boundary condition is no longer appropriate. For
this reason. a slip wall model (MO > Adv > Slip Walls) is included that allows for velocity slip and a temperature
jump at the walls. (See Theory > Slip Walls for details about this model.)
If Slip Walls is activated, then the Slip Model boundary condition is enforced at all walls and the solid-fluid
Interfaces by default. You can, however, also set the No-Slip boundary condition for each wall separately. This
capability allows you to apply the Slip Model and the No-Slip condition on a wall-by-wall basis. The Slip Walls
model can also be applied for Rotating Walls and Solid-Fluid Interfaces.
Hemolysis Model
Shear stress exerted on blood may damage or destroy red blood cells. The phenomena of destruction of red blood
cells and subsequent release of hemoglobin is called hemolysis. This phenomena commonly occurs when vascular
access is made using a vascular device, for example using a needle or a catheter. Hence, it is essential to operate
these devices in a safe operating mode so that the maximum shear stress is well below the threshold stress for
hemolysis.
The geometry and orientation of the vascular devices may cause the maximum stresses to occur at the device wall
rather than the venous wall. Hence, the classical Poiseuille theory for predicting maximum shear stress cannot be
applied to assess the device performance. In addition, the subthreshold damage to the cells may accumulate over
the time and account for delayed hemolysis. To compute a mass-averaged hemolysis index, an explicit Lagrangian
type particle tracking scheme is developed in CFD-ACE+ as a post processing tool. See the Hemolysis model for
details on how to activate this feature.
Simple Flow Models
Reduced flow models are provided to take advantage of theoretical assumptions to include more physics in the
solution process. Their use is only applicable to a small set of problem types. However, when used they can
produce highly accurate results with less computational resources. See Simple Flow Models for the theory behind
these models and for details on how to implement this feature.
Limitations
Although the Flow module can handle compressible flows, the pressure-based method that CFD-ACE+ uses is not
ideally suited to higher supersonic flows. CFD-ACE+ has been validated for supersonic flows with Mach numbers on
the order of two. For higher Mach number flows, use a density-based solver such as CFD-FASTRAN.
14
Theory
FLOW MODEL THEORY
This sectiontopic describes the mathematical equations used by the Flow module. For details on the methods used
to solve these equations, see CFD-ACE+ User Manual, Part 2 > Numerical Methods.
The governing equations for the Flow model represent mathematical statements of the conservation laws of
physics for flow.:
The mass of a fluid is conserved; that is, there is no loss or gain of mass in the system.
The time rate of change of momentum equals the sum of the forces on the fluid (Newtons second law).
CFD-ACE+ uses these two laws to develop a set of equations, known as the Navier-Stokes equations, to solve
numerically using an iterative method See the following for more information.
Mass Conservation
Momentum Conservation
Navier-Stokes Equations
Simple Flow Model Theory
Slip Wall Theory
MASS CONSERVATION
Conservation of mass (Bird, R.B., W.E. Stewart, and E.N. Lightfoot. 2002.) requires that the time rate of change of
mass in a control volume be balanced by the net mass flow into the same control volume (outflow - inflow). This
equation can be expressed as:

(1)
The first term on the left side is the time rate of change of the density (mass per unit volume). The second term
describes the net mass flow across the control volumes boundaries and is called the convective term.
MOMENTUM CONSERVATION
Newtons second law (Bird, R.B., W.E. Stewart, and E.N. Lightfoot. 2002.) states that the time rate of change of
the momentum of a fluid element is equal to the sum of the forces on the element. We distinguish two types of
forces on the fluid element:
Surface forces
Pressure force
Viscous force
Body forces
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15
Gravity force
Centrifugal force
Electromagnetic force
Surface tension force
Momentum resistance
Porous media forces
Surface Forces
Here we describe surface forces. Body forces are included as source terms, and are discussed in CFD-ACE+ User
Manual, Part 1 > Rotating Systems (gravitational and rotational body forces ). Also, the Magnetic module provides
information on the body forces produced by that module.
The x-component of the momentum equation is found by setting the rate of change of x-momentum of the fluid
particle equal to the total force in the x-direction on the element due to surface stresses, plus the rate of increase
of x-momentum due to sources:

A
(2)
Similar equations can be written for the y- and z-components of the momentum equation. (In these equations, is
the static pressure and
ij
is the viscous stress tensor.)

(3)

(4)
NAVIER-STOKES EQUATIONS
The momentum equations ((2, 3, and 4), contain as unknowns the viscous stress components
ij
; therefore, a
model must be provided to define the viscous stresses (Bird, R.B., W.E. Stewart, and E.N. Lightfoot. 2002).
In Newtonian flows, the viscous stresses are proportional to the deformation rates of the fluid element. The nine
viscous stress components (of which, six are independent for isotropic fluids) can be related to velocity gradients
to produce the following shear stress terms:

(5)

16

(6)

(7

(8)

(9)

(10)
Substitution of the above shear stress terms into the momentum equations yields the following Navier-Stokes
equations:

(11)

(12)

(13)
By rearranging these equations and moving the smaller contributions of the viscous stress terms to the
momentum source term, we can rewrite the Navier-Stokes equations in a more useful form:
Modules
17

(14)

(15)

(16)
For more details on the discretization of these equations and the method used to obtain velocity-pressure
coupling, please see CFD-ACE+ User Manual, Part 2 > Numerical Methods.
SIMPLE FLOW MODEL THEORY
The Simple Flow model in CFD-ACE+ assumes that the velocity profile perpendicular to a wall boundary is given by
the parabolic velocity profile of laminar flow theory for fully developed flow. This profile is internally assumed or
imposed within each cell that has a face lying in a wall boundary that is identified or designated by the user to be a
simple-flow boundary.
The complete velocity profile under the laminar, fully developed flow assumption is fully parameterized by the
velocity at the centroid of the boundary cell. Thus, every needed property related to the velocity profile, including
the shear rate and the shear stress at the wall, is fully determined from the velocity at the cell centroid. The shear
stress at the wall is then used in the momentum equation in the usual way, just as it would have been used if the
shear stress at the wall were computed by any other means.
Effectively then, the Simple Flow model assumes a local velocity profile from which the needed shear stress can be
deduced without having to use multiple computational cells to resolve the velocity profile, and the shear stress, at
the wall. This means that the pressure drop or flow rate along a wall boundary can be determined using this model
with only a fraction of the number of computational cells needed for a fully resolved computation. On the other
hand, the greater the deviation of the real velocity profile from the assumed parabolic velocity profile of laminar
flow theory, the greater the loss of accuracy compared to a fully resolved computation, which in the limit is
assured to be accurate.
As an example of the application and compromises made in using the Simple Flow model, consider the case of
axial flow in a duct with a rectangular cross-section. If the flow is laminar, it will be necessary to have at least, say,
eight cells along each edge of the cross-section of the duct to resolve the velocity profile and accurately predict the
corresponding pressure gradient or flow-rate along the duct. On the other hand, with the Simple Flow model, a
single cell can represent each axial section of the duct, leading to a reduction in the number of cells (relative to the
resolved, 8 x 8, computation) by a factor of 64. However, if the flow is not laminar, or if the edge or corner effects
in the flow are appreciable, then the use of the simple flow model could result in significant deviations from the
actual physical problem, and from the corresponding full-resolution computation.
As can be inferred from this discussion, a typical attractive use of the Simple Flow model would be for modeling
flow networks, including micro-channel system, where the Reynolds Number is sufficiently low to ensure that the
18
flow will be strictly laminar, and where geometric complexity or the additional physical models that are active in
the simulation require the number of cells to be kept to a minimum, the more so if the simulation is transient with
a small time scale.
The Simple Flow model in CFD-ACE+ is implemented in two different variants: one-cell wall model and second-
order wall model.
SIMPLE FLOW MODEL FEATURES
The Simple Flow model is primarily intended for fully developed laminar flow between a pair (or two pairs) of walls
that are facing each other. The facing walls need not be parallel to each other. The walls can be straight or curved
and can be moving as well. Examples of flows which can be simulated are fully developed laminar flows in channels
of rectangular cross-section. This model can also be used to calculate the wall shear stresses in laminar boundary
layers when it is not affordable to resolve the boundary layer. For fully developed laminar flow between two
parallel plates, the predictions of the Simple Flow model are exact.
SIMPLE FLOW MODEL LIMITATIONS
The One Cell Wall option is supported for grids which can be created by perpendicular extrusion. For
example, extruding lines to create quadrilaterals in 2D or extruding triangles or quadrilaterals to create
prisms or hexahedra, respectively, in 3D. For grids which cannot be created by perpendicular extrusion,
the model may still work but there will be some loss of accuracy.
For the One Cell Wall option, the velocity in CFD-VIEW will appear to be wall velocities (or zero). This is
due to the fact that CFD-VIEW outputs values at the nodes of the cells and all the nodes lie on a wall
boundary (as shown in figure 1(a)), and for stationary walls the velocity for no-slip conditions is zero . This
is a limitation of visualization that the velocities calculated by CFD-ACE+ cannot be displayed. The results
can be verified by visualization of pressure distribution, density, and so forth, which can all be viewed in
the usual way.
This model assumes fully developed flow which is true beyond the entrance length for a given flow. An
approximate correlation for entrance length is given by (Shaw and London. 1978) as Entrance Length =
D
h
(0.5 + 0.5 Re) where Re is the Reynolds number based on mean flow velocity, D
h
= 4 A / l
p
is the
hydraulic diameter, A is the cross-sectional area, and l
p
is the wetted-perimeter.
This model assumes a parabolic velocity profile locally perpendicular to the wall boundary. This parabolic
velocity profile coincides exactly with the analytical solution for fully-developed laminar flow between
two infinite parallel plates. Therefore, the predictions of the Simple Flow model are exact for such a case,
and are highly accurate for channels of rectangular cross-section with high aspect ratio. For channels of
rectangular cross-section with low aspect ratio, using a parabolic velocity profile for rectangular ducts
under-predicts the pressure gradient for a given mass-flow rate or the mass-flow rate for a given pressure
gradient. The percentage error in pressure gradient as a function of the aspect ratio as shown in following
figure. The error increases as the aspect ratio of the duct increases and is maximum for square cross-
sections.
Modules
19

Percentage Relative Error (P
analytical
- P
SFM
/ P
analytical
) as a function of aspect ratio in using parabolic
velocity profile for channels of rectangular cross-section
There is a loss of accuracy if the flow is turbulent or transitional.
There is a loss of accuracy for unsteady flows. The stronger the time dependence of the flow, the greater
the loss of accuracy.
If the walls are not parallel to each other but are inclined at an angle + a, as shown in the following figure,
the velocity profile at a given cross-section is parabolic if | Re|<<1, where Re is based on the local
maximum velocity and the local distance between the two plates at the cross-section. The shape of the
velocity profile for three different values of Re is shown in the following figure. For converging channels
( Re < 0), the velocity profile deviates from the parabolic shape and becomes flatter as Re decreases.
For diverging channels ( Re > Re 0), when Re > 10 a back-flow region may develop, as shown in the
following figure.
When using the Second Order Wall option, the center of the cell adjacent to the wall should lie outside
the boundary layer because this model assumes this cell-center velocity to be the free-stream velocity.
This model does not account for the variation of boundary layer thickness with distance (such as over a
flat plate) and the grid should be constructed such that the size of the cells adjacent to the wall is greater
than the local boundary layer thickness.

20
Dependence of velocity profile between two infinite plates as a function of Re
VISUALIZATION OF RESULTS
It is not possible to visualize the assumed parabolic velocity profile in CFD-VIEW. CFD-ACE+ only outputs values at
the nodes of cells, it does not output interpolated values that show variation within individual cells.
For the One Cell Wall option, the velocity in CFD-VIEW will appear to be the wall velocities (or zero). This is due to
the fact that all the nodes lie on a wall boundary, and for stationary walls the velocity is zero for no-slip conditions.
This is a limitation of visualization that the velocities calculated by CFD-ACE+ cannot be displayed. The results can
be verified by visualization of pressure distribution, density, and so forth, which can all be viewed in the usual way.
IMPLEMENTING SIMPLE FLOW MODEL
The Simple Flow model includes three options:
1. High Order Wall Local - allows you to choose a subset of walls in the geometry for options 2 and 3.
Note Options 2 and 3 apply globally to all walls in the geometry.
2. Second Order Wall Global - applies the second order wall model globally; that is, it applies to all walls in
the geometry. This option models the wall shear stresses in laminar boundary layers when you do not
want to resolve the boundary layer. Multiple cells can be next to the wall for which this option is
specified, as shown in figure (c).
3. One Cell Wall Global - applies one cell wall model globally; that is, to all pairs of walls facing each other in
the geometry. This option models the shear stress at walls by assuming a parabolic velocity profile
between the two pair of walls on which this option is specified. By applying this option to a rectangular
cross-section, two parabolic velocity profilesone for each pair of wallswill be imposed. There can be
only one cell between the two pairs of walls on which this option is specified as shown in figure (a).

Suitable grid configurations for different Simple Flow Model options where does figure b come in?
Modules
21
ONE-CELL WALL OPTION
This option is intended to model the effects of a parabolic velocity profile between two walls facing each other.
The shear-stress at the walls is calculated assuming a parabolic profile for velocity
U
SFM
= ay
2
+ by + c (17)
where a, b, and c are constants and y is the local distance normal to the wall. The parameters a, b, and c are such
that the velocity profile satisfies the following three boundary conditions:
U
SFM, 1
= U
wt1

at wall 1, where U
wt1
is the tangential velocity of wall 1, and
U
SFM, 2
= U
wt2

at wall 2, where U
wt2
is the tangential velocity of wall 2.
CFD-ACE+ solves the Navier-Stokes equations to obtain the cell volume average value of velocity. The assumed
velocity profile satisfies the condition where is the cell volume average value of velocity and
is obtained from the standard numerical solution process, U
SFM
is the assumed velocity profile, and V is the cell
volume.
By applying this option to a rectangular cross-section, two parabolic velocity profiles (one for each pair of walls) is
imposed.
SECOND-ORDER WALL OPTION
The Second Order Wall option represents the effect of boundary layers attached to wall boundaries. This option
differs from the One Cell Wall option in that the velocity profile in (17 is used.
Instead of applying (17 between two opposite walls, the Second Order Wall option applies the equation only in
the cell adjacent to the wall. The relevant boundary conditions satisfied by the velocity profile are as follows:
U
SFM,1
=
U
wt
at the wall
U
SFM,2
=
U at the cell center
U
SFM
=
u at the cell center

where

U
wt
is the tangential wall velocity, and
U is the velocity obtained from the standard numerical solution process.
SLIP WALL THEORY
Assume that U
s
is the slip velocity, U
w
is the wall velocity (for a stationary wall, U
w
= 0), and the slip boundary
condition formulation (as adopted in CFD-ACE+) is
22

(18)
where
= Accommodation coefficient (user input)

=
Mean free path (calculated in the code, as a function of molecular
diameters, local pressure, and temperature )
= Molecular diameter (hard wired value = 3.579e-10 m)
N
A
= Avagadro's number = 6.023e26 atoms/kmol
R = Gas constant = 8314 J/kmol-K
T
ic
= Local temperature (K)
P
abs
= P
ic
+ P
ref
= Local absolute pressure (Pa)

= Normal velocity gradient at the wall
Temperature slip, (assuming T
s
and T
w
are the slip and wall temperatures, respectively) is

(19)
where

= Normal temperature gradient at the wall
For more information about this model, see Features and Limitations of the Flow module.
Implementation
IMPLEMENTATION AND GRID GENERATION
The Implementation and Grid Generation section provides details about setting up a model for simulation using
the Flow module. This section includes the following topics:
Problem Type
Model Options
Volume Conditions
Boundary Conditions
Initial Conditions
Solver Control Settings
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23
Output Options
Post Processing
The following geometric systems are supported by the Flow module: 3D, 2D Planar, and 2D Axisymmetric. All grid
cell types are supported (quad, tri, hex, tet, prism, and poly).
The general grid generation concerns apply, that is, ensuring that the grid density is sufficient to resolve solution
gradients, minimizing skewness in the grid system, and locating computational boundaries in areas where
boundary values are well known.
For pure flow problems, most gradients will be located near walls and free shear layers. Also, be aware of
streamwise flow gradients, which can be encountered in developing flows and compressible flows with shocks. It is
important to pack the grid in any location where solution gradients are expected (such as the bend of a pipe).
PROBLEM TYPE
The Flow module is required for most simulations and can be coupled with virtually all other modules. To activate
the Flow module, click the Problem Type [PT] tab to open the Problem Type panel. Then check the box next to
Flow.
Note The CFD-ACE+ User Manual contains more information on using the Control Panel and other panels.
MODEL OPTIONS
To access model option panels, click the Model Options [MO] tab. With only Flow selected in the problem type,
three side tabs are available on the MO panel:
Shared
Flow
Advanced
SHARED TAB
Under the Shared tab, all of the following options can be selected or specified:
Panel Option Description
Simulation Description
Title
The title is optional and can be chosen entirely at the discretion of the user.
Polar (Axisymmetry
about X-axis)
Choose Non Axisymmetric or Axisymmetric. The axisymmetry determines whether a
two-dimensional geometry is treated in an axisymmetric formulation or in planar
formulation in the solver. This option only appears for problems with two-
dimensional geometries. For all axisymmetric cases, the model must be set up by the
user such that the x-axis corresponds to the axis of symmetry and such that the grid
lies entirely in the first quadrant.
Simulation time- This time must be chosen from among one of two options: (i) steady or (ii) transient.
24
dependence For the transient option, additional inputs and specifications identifying the time-
stepping control and the time-integration scheme must be provided.
Body Forces If the gravity option is activated, the gravitational force vector must be specified.
If the effects of gravity are to be modeled using complete simulation, then a
reference density must also be specified. If, on the other hand, only the thermally
induced buoyancy effects of gravity are to be approximated using the Boussinesq
Approximation, then the desired reference temperature and the volumetric
coefficient of thermal expansion of the fluid must also be specified.
If the simulation contains two immiscible fluids, then two reference temperatures
and two volumetric coefficients of thermal expansion, one pair of values for each
fluid, must be specified.
Additional information on choosing the reference density is provided in the FAQ
section of the Flow Module.
Rotational reference If a rotational reference frame is chosen, two options are available: (i) volume-
condition based rotating frames and (ii) a global (absolute) rotating frame. The
volume-condition based option allows multiple reference frames to be used, up to
one frame for each volume condition in the model. The global (absolute) option
performs all calculations in the single rotating frame of reference. Additional
information on setting the rotation reference is provided in the CFD-ACE+ User
Manual > Rotating Systems chapter.
Chimera If the chimera grid module is activated, then the additional chimera settings must be
provided in the VC and BC tabs. Additional information on the Chimera Grid option is
provided in the CFD-ACE+ User Manual > Chimera Grid Methodology chapter.
FLOW TAB
The flow tab lets you set specific reference pressure and various simulations.
Modules
25

Model Options in Flow Module Settings Mode
Pressure
Reference Pressure The Flow module in CFD-ACE+ enables you to specify a reference
pressure (P
ref
). The value specified for P
ref
will be added to any pressure inputs (for
example, boundary conditions and initial conditions). The reference pressure is also
subtracted from the pressure field for graphical output purposes. This feature enables
you to perform your simulation with either gauge or absolute pressures.
The default reference pressure is 100000 N/m
2
(~1 atmosphere). To work with
absolute pressures set the reference pressure to 0 N/m
2
.
Fan Model
For fans not defined in a BC.
Virtual Resistance Model For momentum resistance, porous media, or heat exchangers not defines in a VC
26
Hemolysis For blood flow simulations, activate the Hemolysis model. The hemoglobin released
by the flow induced shear forces is a function of the magnitude of shear stress and
the exposure time of red cells to the shear field. In CFD-ACE+, an empirical model
proposed by Giersiepen et. al. has been used as the default model. In this model, the
hemoglobin released by red cells is expressed as

(20)
where
= shear stress in N/m
2

t = exposure time in seconds
A = 3.62x10-5
B = 2.416
C = 0.785
The model is valid even for exposure times below 7 ms. You also have the option of
using other empirical models by changing the constant and the exponents in equation
1-23 by way of CFD-ACE+.
Swirl
A swirl model provides a solution for tangential velocity (W) in 2D-axisymmetric
geometries. This feature can be used to yield 3D results from a 2D axisymmetric
computational grid system, thus saving computational resources.
ADVANCED TAB
Use the Advanced tab to specify specific types of simulations. The main options include Flow and Primary Fluid.

Simple Flow Models
Check the Simple Flow Model box to activate one of these models. There are three
Modules
27
options available:
1. High Order Wall Local - enables you to assign a unique simple model to each
of the walls in the simulation (see Boundary Conditions-Walls for more
details).
2. 2nd Order Wall Global - applies the second order wall simple model to all
walls in the simulation.
3. One Cell Wall Global - applies the one cell wall reduced model to all walls in
the simulation. The one cell wall model should only be used for low Reynolds
number flows and only on single cell thick grid systems.
Slip Walls
For low pressure flow simulations (on the order of 1 mTorr) the no-slip boundary
condition for velocity and temperature is no longer appropriate. For slip flow regime,
the gas viscosity usually needs to be modified based on Knudsen number as follows
[6]

(21)
where
= gas viscosity
a and
b
= constants
Kn = Knudsen number
Primary Fluid
This option allows you to select a Fluid Properties file (Properties File Name >
Browse) containing tabulated data (ASCII), from which some fluid properties (such as
viscosity) can be evaluated.
Activation of this evaluation method for a particular fluid property is performed
under the VC panel, within the corresponding property tab, and on a VC per VC basis.
For example, if one wants to use the Fluid Properties file to evaluate the viscosity in
some VC, simply go to the VC > Fluid tab and select Read From Fluid Properties File
for viscosity.
28

Activation of the Fluid Properties File option for viscosity for the selected VC
Fluid Type
Three Fluid Type options are available, each requiring a different data format. The
options include Real Fluid, Simplified Liquid, and Perfect Gas.

Fluid Options under the Flow Section

Real Fluid
With this option, the following properties are tabulated as a function of temperature
and pressure: density, specific volume, specific enthalpy, specific entropy, specific
energy, specific heat capacity at constant pressure, specific heat capacity at constant
volume, isentropic exponent, thermal volumetric expansion coefficient, isothermal
compressibility, speed of sound, thermal conductivity, and viscosity.
The value of the property at a given temperature and pressure is calculated using the
Modules
29
bilinear interpolation.

Simplified Liquid
With this option, the following properties are tabulated as a function of temperature:
heat capacity at constant pressure, viscosity, thermal conductivity, density, speed of
sound, and vapor pressure. There is no dependence of these properties on pressure.
The value of the property at a given temperature is calculated using basic linear
interpolation

Perfect Gas
With this option, the following properties are tabulated as a function of temperature:
heat capacity at constant pressure, viscosity, and thermal conductivity. There is no
dependence of these properties on pressure.
The value of the property at a given temperature is calculated using basic linear
interpolation.
Note As of V2013.0, not all tabulated properties are used: only the following can be evaluated via the Fluid
Properties file for the primary fluid: density, viscosity, specific heat capacity at constant pressure, and thermal
conductivity.
DATA FORMATS FOR FLUID PROPERTIES
The data formats for the Fluid Properties input file are as follows:
Real Fluid
For a Real Fluid, the properties must be arranged in columns, but the format is slightly different from the Perfect
Gas and Simplified Liquid because it must account for temperature and pressure dependence.
The general format for the Real Fluids input file is a sequence of temperatures tables, each containing rows of data
as a function of temperature, and where each temperatures table corresponds to a given pressure:
p1
T1 dens1 Cp1 ...
T2 dens2 Cp2 ...
... ... ... ...
Tn densn Cp3 ...
30
p2
T1 dens1 Cp1 ...
T2 dens2 Cp2 ...
... ... ... ...
Tn densn Cp3 ...
The properties tabulated in the real fluid input file are listed in the following table:
Real Fluid Properties Table
Property Unit
Pressure Pa
Temperature K
Density kg/m
3

Specific volume m
3
/kg
Specific enthalpy J/kg
Specific entropy J/(kg.K)
Specific energy J/kg
Specific heat capacity at constant pressure J/(kg.K)
Specific heat capacity at constant volume J/(kg.K)
Isentropic exponent -
Thermal volumetric expansion coefficient 1/K
Isothermal compressibility 1/Pa
Speed of sound m/s
Thermal conductivity W/(m.K)
Viscosity Pa.s
The detailed file format for Real Fluid, taken from EcosimPros ESPSS Library user manual, is described here:
Modules
31
Line no. Description
1 Text line for gas properties (for example: Gaseous Properties)
2
One line with the following values (free number format), in that order:
Molecular weight (g/mole), Ref. pressure (Pa), Ref. temperature (K), Ref. entropy
(J/kg.K), Ref. enthalpy (J/kg.), Minimum value of pressure (Pa), Maximum value of
pressure (Pa), Minimum value of temperature (K), Maximum value of temperature (K).
3 to 5
A line (free number format) with the properties of Real Fluid Properties Table above for
the triple point (liquid).
Another line for the triple point (vapor).
Another line for the critical point.
6 One line with the number of pressures (np
G
) in gas conditions.
7
One line with the first pressure value, followed by the number of temperatures (nT
G1
)
considered for this particular pressure.
8 to 8 + nTG1
For every considered temperature, one line with all the properties (see note 1).
The temperature range must go from the saturation point (or the melting point in
supercritical conditions) to the maximum temperature.
9 + nTG1
to
9 + npG + nTGi
For every pressure, include a new temperatures table like before (lines 7 and following).
The pressures must go from one below or equal to the triple point to another higher
than the critical point. The triple and the critical pressures must be included.
For pressures lower than the triple one, temperatures must go from the minimum
(melting) to the maximum.
For pressures going from the triple one to the critical one, temperatures must go from
the saturation temperature to the maximum. For pressures equal or higher than the
critical one, temperatures must go from the minimum (melting) to the maximum (see
note 2)
1
Text line for liquid properties (for example: Liquid Properties). This line must follow the
last gas line.
2 One line with the number of pressures (np
L
) in liquid conditions
32
3
One line with the first pressure value (the triple point), followed by the number of
temperatures (nT
L1
) considered for this pressure, and finishing with the surface tension
(N/m) at the saturation temperature of the current pressure.
4 to 4 + nTL1
For every considered temperature, one line with all the properties (see note1). The
temperature range must go from the melting point to the saturation temperature.
5 + nTL1
to
9 + npL + nTLi
For every pressure (including the critical one), include a new temperatures table like
before (line 3 and following).
The technique used to generate a liquid table consists of the following: For the triple
pressure, only one temperature point is considered; two temperatures (melting and
boiling point) for the second pressure; add one more point (that of the new saturation
temperature) for the next pressure, etc.
The pressures must go from the triple point to the critical point, and must have the same
values as in the gas tables. The triple and the critical pressures must be included.
Note The properties stored (columns) are those given in Real Fluid Properties Table beginning with temperature
and in the same order. The pressure is stored only at the beginning of every temperatures table. The
temperatures considered for a given pressure can be different from the ones considered for another pressure. The
interpolation procedures are not restricted to rectangular tables.
Simplified Liquid
For a Simplified Liquid, the properties must be arranged in columns, with one row per temperature. For example:
Liq_Prop_N2O4 92.01
Temp dens Cp vsound cond visc Pvap
258.1 1523 1438.6 1163.6 0.144 0.00061 15200
262 1514 1458.2 1147.1 0.143 0.00059 19000
...
...
333.1 1353 1733 831.8 0.106 0.00026 506000
Modules
33
Note Words in bold are keywords. They must be present in the file exactly as written here and in that order (and,
therefore, the properties must follow that order as well. The numeric value of the first line is the molecular weight.
The format for numbers is free.
Units
Property Unit
Temp K
dens kg/m
3

Cp J/(kg.K)
vsound m/s
cond W/(m.K)
visc Pa.s
Pvap Pa
Perfect Gas
For a Perfect Gas, the properties must be arranged in columns, with one row per temperature. For example:
Gas_Prop_Air 28.95
Temp Cp visc cond
200 1004.37 1.437e-005 0.01992
208 1004.37 1.4653e-005 0.02032
...
...
1000 1141.5 4.1773e-005 0.06720
Note Words in bold are keywords. They must be present in the file exactly as written here and in that order (and
therefore the properties must follow that order as well). The numeric value of the first line is the molecular
weight. The format for numbers is free.
Units
34
Property Unit
Temp K
Cp J/(kg.K)
visc Pa.s
cond W/(m.K)
VOLUME CONDITIONS
Click the Volume Conditions [VC] tab to see the volume conditions panel. Before any volume condition information
can be assigned, one or more volume condition entities must be made active by picking valid entities from either
the Viewer Window or the VC Explorer.
Tip See User Manual > Control Panel > Volume Conditions for details on this panel.
General flow sources can be specified by changing the volume condition setting mode to Flow. Mass sources and
momentum sources can be added to the system. There are several types of sources that can be applied: Fixed
Source (Volumetric), Fixed Source (Total), Fixed Value, General Source (Volumetric), General Source (Total), and
through a user subroutine (USOURCE). See Source Term Linearization for more details on setting general sources
and see Momentum Resistance or Source and Fan Model for details on other types of flow sources. For more
information on the different types of sources available, please refer to Direct Specification of Source Terms in the
Numerical Methods chapter in the ACE+ User Manual.
With the volume condition setting mode set to Properties select any volume conditions and ensure that the
volume condition type is set to Fluid. Only volume conditions that are of type Fluid need to have flow properties
specified (since there is no flow in solid or blocked regions there are no fluid properties for those regions.)
There are two volume condition properties required by the Flow Module: density and viscosity. Both density and
viscosity can be evaluated using several methods. The methods used to evaluate these properties and the required
inputs are given below. To jump to a particular property evaluation method, please select one from the list.
Required Volume Condition Properties
Density Viscosity
Constant Constant (Kinematic) Mix Polynomial in T
Ideal Gas Law Constant (Dynamic) Mix Polynomial in T (Liq)
Polynomial in T Sutherland's Law Power Law
Piecewise Linear in T Polynomial in T Carreau Law
Mix Piecewise Linear in T Piecewise Linear in T Power Law (Blood)
Mix Polynomial in T Mix Kinetic Theory Casson Model (Blood)
Cavitation Model Mix Sutherland's Law Walburn and Schneck (Blood)
User Subroutine (UDENS) Mix Piecewise Linear in T Read from Fluid Properties File
Modules
35
Read from Fluid Properties
File

VOLUME CONDITION DENSITY PROPERTIES
CONSTANT
The constant options allows for the specification of the density. This option can be used when density variations in
the fluid are minimal. For liquids, the density can be specified as constant since they are nearly incompressible.
Required Module(s) Flow
Required Input(s) Density in kg/m
3

IDEAL GAS LAW
When compressible effects are not negligible, use the Ideal Gas Law. The Ideal Gas Law is given by

where
p
ref
= reference pressure
r = calculated static pressure
MW = species or mixture molecular weight
R = universal gas constant
T = temperature.
POLYNOMIAL IN T
The Polynomial in T option calculates the density as a function of temperature using a polynomial.

Required Input(s) Polynomial Coefficients
PIECEWISE LINEAR IN T
The Piecewise Linear In T option is available when the Heat Transfer Module is activated. The temperature and the
corresponding density at that temperature must be input, which the CFD-ACE-SOLVER will take and use to
interpolate between values to set the density. The interpolation is done as follows:

Required Input(s) Data pairs of Temperature and Density
36
MIX POLYNOMIAL IN T
The density of the mixture is evaluated as

where

is the density of the species i as a function of temperature.
Required Module(s) Flow, Chemisty
Required Input(s) Polynomial Coefficients for each species used in the model. The values need to be
entered in the Database Manager under the Species Physical Tab.
MIX PIECEWISE LINEAR IN T
The Mix Piecewise Linear in T option calculates the density of each species in the same manner as the Piecewise
Linear in T option. The mixture density is then calculated as:

Required Module(s) Flow, Chemisty
Required Input(s) Data pairs of Temperature and Density for each species used in the model. The
values need to be entered in the Database Manager under the Species Physical
Tab.
CAVITATION MODEL
Using the Cavitation model, the density calculated is a mixture density, i.e. a mixture of vapor and liquid. The
mixture density (r) is a function of the vapor mass fraction (f), which is computed by solving a transport equation
simultaneously with the mass and momentum conservation equations. The mixture density is calculated using the
following relationship

where
v
is the vapor density and rl is the liquid density. If the Cavitation module is activated, all fluid volumes
must use the Cavitation model for evaluation of the density. For more information on this model, please refer to
the Cavitation module chapter.
Required Module(s) Flow, Cavitation
Required Input(s) Absolute Saturation Pressure, Liquid Phase Density, Vapor Phase Density.
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37
USER SUBROUTINE (UDENS)
The User Subroutine (UDENS) option implements a user-defined evaluation for density if the option is not available
through CFD-ACE-GUI. The user subroutines required for setting the density are UDENS and UDRHODP. UDRHODP
is required to include compressibility of the fluid. For an incompressible fluid, set DRHO_DP to a very small number
(~ 1E-20). For more information on user-defined volume condition (property) routines, please refer to the volume
condition routine section of the User Subroutines chapter.
READ FROM FLUID PROPERTIES FILE
With this option, the fluid density will be interpolated from the Fluid Properties data file specified under the
MO/Adv tab under the Primary Fluid section. For more information, please refer to the section Flow Module >
Implementation > Model Options > Advanced Tab > Primary Fluid.
VOLUME CONDITION VISCOSITY PROPERTIES
CONSTANT (KINEMATIC)
The kinematic viscosity is given as follows

where is the dynamic viscosity and is the density of the fluid.
Required Input(s) Kinematic Viscosity in m
2
/s
CONSTANT (DYNAMIC)
The dynamic viscosity is given as follows

where is the density of the fluid and is the kinematic viscosity.
Required Input(s) Dynamic Viscosity in kg/m-s
SUTHERLAND'S LAW
Sutherland's Law is given as follows

where A and B are constants. The default value of A is 1.4605E-06 kg/m-s-K
1/2
and of B is 112K. These values are
for air at moderate temperature and pressures.
Required Input(s) Coefficients A and B
38
POLYNOMIAL IN T
The Polynomial in T option is given as follows

where C
0
, C
1
, C
2
, C
3
, C
4
, and C
5
are coefficients.
Required Input(s) Coefficients C
0
, C
1
, C
2
, C
3
, C
4
, and C
5

The Piecewise Linear in T option linearly interpolates between the specified viscosity and temperature data.
Required Input(s) Number of data pairs, Temperature, Dynamic Viscosity (kg/m-s)
MIX KINETIC THEORY
Mix Kinetic Theory uses the kinetic theory of gases to calculate the viscosity of the gas or mixture of gases (Bird,
R.B., W.E. Stewart, and E.N. Lightfoot. 2002). The viscosity is defined as follows

where

i
= dynamic viscosity of species i
MW
i
= molecular weight of species i
T = temperature in Kelvin
i
= characteristic diameter of the molecule in Angstroms
= collision integral.
The collision integral,
, is given by

where T
*
is the dimensionless temperature and is given by

and where
= characteristic energy
k = Boltzmann's constant
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39
T = temperature
To calculate the mixture viscosity using kinetic theory, the following equation is used

where
x
i
,x
j
= molar fraction of species i and species j
i
= viscosity of species i
ij
= dimensionless quantity
and
ij
is given by:

Required Module(s) Flow, Chemistry
Required Input(s) Molecular Weight of each species, Characteristic Energy, and Collision Diameter.
These quantities must be input in the Database Manager for each species.)
MIX SUTHERLAND'S LAW
The Mix Sutherland's Law option is applicable when multiple species are present in a system. The viscosity for
each species is calculated using Sutherland's Law, which is shown above. The mixture viscosity is then calculated
using mix kinetic theory of gases.
Required Input(s) Molecular Weight of each species, Characteristic Energy, Collision Diameter, and
the A and B coefficients for Sutherland's Law. These quantities must be input in
the Database Manager for each species.
This method will use the temperature and viscosity data pairs to linearly interpolate the viscosity for each species.
Once all the species viscosities have been determined, the mixture viscosity is calculated using mix kinetic theory.
Required Input(s) Temperature and Viscosity data pairs. These quantities must be input in the
Database Manager for each species.
MIX POLYNOMIAL IN T
This method will use a polynomial, just like in the Polynomial in T method above, to calculate the viscosity of each
species. Once all the species viscosities have been determined, the mixture viscosity is calculated using mix kinetic
theory.
Required Module(s) Flow, Chemistry (Liquid)
40
0
, C
1
, C
2
, C
3
, C
4
, and C
5
for each species
MIX POLYNOMIAL IN T (LIQ)
This option will use a polynomial to calculate the viscosity of each species. Once all the species viscosities have
been determined, the mixture viscosity is then calculated using the following formula

where
x
i
= mass fraction of species i and species j
i
= viscosity of species i calculated using a Polynomial in T.

0
, C
1
, C
2
, C
3
, C
4
, and C
5
for each species
POWER LAW
This option uses a non-Newtonian Power Law [Bird, et al., 2002] model to calculate the viscosity of the fluid. The
Power Law model is

where

and
o
= the zero shear rate viscosity
K, A
1
, A
2
, A
3
, A
4
, B = constants characterizing the fluid
N = the power law index
T = temperature
D0 = the cutoff shear rate
D = the local calculated shear rate.
For a temperature-dependent viscosity, A
1
or A
2
needs to be a non-zero value. If A
1
, A
2
, A
3
, A
4
,
0,
and D0 are set to
zero, then the simplest form of the Power Law model is recovered, which is the two-parameter power law (also
know as the Ostwald-de Waele Model [7]) given by:

The Power Law index determines the classification in which the fluid falls:
N = 1 indicates the fluid is Newtonian
N >1 indicates a shear thickening fluid (dilatant fluid)
N < 1 indicates a shear thinning fluid (pseudo-plastic)
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41

Required Input(s)
0
, N, D0, K, A
1
, A
2
, A
3
, A
4

CARREAU LAW
This option uses the Carreau Law (Carreau, P. J. 1968) model to calculate the viscosity of the fluid. The Carreau
Law model is

where
o
= the zero shear rate viscosity
= the infinite shear rate viscosity

N = the power law index
T = temperature
a = constant
= the local calculated shear rate
K = the second invariant of the strain rate tensor.
If a is two, then the Bird-Carreau model is recovered.
Required Module(s) Flow (Fluid Subtype is Liquid)
Required Input(s)
0
, ,
, n, K, a
POWER LAW (BLOOD)
This model (Ballyk, P.D., D.A. Steinman, and C.R. Ethier. 1994) is available when solving for Flow and the subtype of
the fluid is liquid. The model is:

and

l = the consistency constant
= 0.035 (default) {the limiting (Newtonian) viscosity}

= 0.25 (Default)
a = 50 (Default)
42
b = 3 (Default)
c = 50 (Default)
d = 4 (Default)
n = 0.45 (Default)
n
= 1.0 (Default)
This model expects all the inputs in CGS units, since parameters in literature are available in these units). This
model has been established for shear rates varying from 0.1 s-1 to 1000 s-1.
Required Input(s)
, n, n, a, b, c, d
CASSON MODEL
This model (Fung. 1993) is available when solving for Flow and the fluid subtype is liquid. The model is

where

and
y
= the yield stress in shear given by
y
= (0.0625Hct)
3

Hct = the blood hematocrit and should be specified as a fraction between 0 and 1
= a constant
0
= the viscosity of the plasma.
We define and .
The Casson model is normally used for low shear rates (< 10 s-1) and Hct < 40%. The input values for this model
should be in CGS units.
Required Input(s)

WALBURN AND SCHNECK
This model (Walburn and Schneck. 1976) is available when solving for Flow and the fluid subtype is liquid. The
model is

where
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43
y
= the yield stress in shear given by
y
= (0.0625Hct)
3

Hct = the blood hematocrit and should be specified as a percentage
a
1
= 0.00797 (Default)
a
2
= 0.0608 (Default)
a
3
= 364.625 (Default)
a
4
= 0.00499
The constant a
3
represents the effect of TPMA (Total Protein Minus Albumin) in the blood and corresponds to a
TPMA of 2.6g/100mL. The Walburn-Schneck model has been developed for a TPMA range of 1.5-3.8 g/100mL. If
necessary, the constant a
3
can be linearly scaled to model blood with a TPMA different from 2.6g/100mL. The
Walburn-Schneck model has been validated for a Hct range of 35-50% (common physiological range) and a shear
rate ranging from 30-240s-1.
Required Input(s) a
1
, a
2
, a
3
, a
4
, and Hematocrit
READ FROM FLUID PROPERTIES FILE
With this option, the fluid dynamic viscosity will be interpolated from the Fluid Properties data file specified under
the MO/Adv tab under the Primary Fluid section. For more information, please refer to the section Flow Module >
Implementation > Model Options > Advanced Tab > Primary Fluid
BOUNDARY CONDITIONS
Click the Boundary Conditions [BC] tab to see the Boundary Conditions Panel. See Control Panel-Boundary
Conditions for details. To assign boundary conditions and activate additional panel options, select an entity from
the viewer window or the BC Explorer.
The Flow module is fully supported by the Cyclic, Thin Wall, and Arbitrary Interface boundary conditions. (See
Cyclic Boundary Conditions, Thin-Wall Boundary Conditions, or Arbitrary Interface Boundary Conditions for details
on these types of boundary conditions and instructions for how to implement them.)
All of the general boundary conditions for the Flow Module are located under the Flow tab and can be reached
when the boundary condition setting mode is set to General. Each boundary condition is assigned a type (e.g.,
Inlet, Outlet, Wall, etc.). See Control Panel-Boundary Condition Type for details on setting boundary condition
types. This section describes the implementation of each type with respect to the Flow Module. The Boundary
Conditions section includes the following topics:
Inlets
Outlets
Walls
Rotating Walls
Symmetry
Interfaces
Thin Walls
44
Cyclic
Periodic
INLETS
For any inlet boundary condition the Flow Module ultimately needs to know how to set the velocity, density, and
temperature for each cell face on the boundary condition patch. There are various ways to specify this information
and there are several methods (subtypes) available in CFD-ACE+:. In addition, all of the inlet boundary condition
subtypes allow for velocity directions to be specified in various ways.
Fixed Velocity
Fixed Mass Flow Rate
Fixed Total Pressure
Fixed Pressure
Fan
FIXED VELOCITY
This inlet subtype allows you to set the velocity, pressure (used only to calculate inlet density), and temperature
for each boundary face on the inlet to a fixed value (this effectively fixes the mass flow rate). The velocity vector is
specified directly and the code calculates the density using the specified values of pressure (P) and temperature (T)
and the selected density method (specified in the volume condition settings). For constant density flows, the
pressure value is not used.
FIXED MASS FLOW RATE
This inlet subtype allows you to specify the velocity direction, pressure (used only to calculate inlet density),
temperature, and the total mass flow rate to be applied over the entire boundary patch.
The velocity direction is specified directly and the code calculates the density using the specified values of pressure
(P) and temperature (T) and the selected density method (specified in the volume condition settings). For constant
density flows pressure is not used.
The velocity magnitude of each boundary face is determined by scaling the specified magnitude (determined from
the specified direction vector) to ensure that the desired mass flow rate is obtained. The same scale factor is
applied for all boundary faces on the inlet and is calculated as:

(22)
where
= the specified total mass flow rate

= the vector direction (Nx, Ny, Nz)
The local velocity magnitude can then be determined by applying the same scale factor to all boundary faces:

(23)
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45
FIXED TOTAL PRESSURE
Fixed Total Pressure, an inlet subtype, allows you to fix the total pressure (P
0
) and total temperature (T
0
) at the
boundary patch (Bird, R.B., W.E. Stewart, and E.N. Lightfoot. 2002). For ideal gases, the total temperature and
pressure are computed using:

(24)

(25)
where M is the Mach number. For incompressible flows the total pressure is computed using:

(26)
FIXED PRESSURE
For fixed pressure inlets, the velocity is calculated at the cell center and then extrapolated to the boundary face of
the inlet. This velocity is used as the inlet velocity, since flow is assumed to be coming into the domain.
FAN
Inlet fan is a total pressure inlet with pressure jump and torque applied to the cells next to the inlet. The thrust and
torque can be specified in several different ways.
1. A constant value for pressure jump and torque can be specified.
p = constant
= constant
46

2. The pressure jump and torque can be specified as a 5th order polynomial of the local normal velocity
through the fan surface.

The user can limit the above polynomial functions to a range of normal velocities and . There is also an
option to specify pressure jump and torque as a function of the average normal velocity going through the
entire fan surface.
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47

3. A profile of volumetric flow rate through fan surface versus pressure jump and torque can also be
specified in the way it is done for the FAN model.
48

4. A file containing the volumetric flow rate through fan surface versus pressure jump and torque can also
be specified in the way it is done for the FAN model.
For the input file option, the data must be given in the following format:
Line 1: Number of Points (N) in the Profile Input <Integer Value>
Lines 2 - (N + 1): Volume Flow Rate - Pressure Head - Torque Shear Stress <3 Real Values>
Note that the third column (Torque Shear Stress) needs to be provided only when the swirl option is
activated. An example file would be:
3
10 10 10
20 20 20
30 30 30
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49
The user is present with a piecewise linear or a spline fit thorough the above specified profile or file data.
To specify fan direction, the user has to pick a volume condition towards which the fan should provide the
thrust.
VELOCITY DIRECTION FOR INLETS
All of the inlet boundary condition subtypes allow for velocity directions to be specified in various ways. There are
several ways to specify the velocity directions at inlets: Cartesian, Normal, Cylindrical, and Swirler.
Velocity direction mode Description
Cartesian Allows you to specify the velocity magnitude in xyz components (U, V, W) for fixed
velocity inlets, or the velocity direction components (Nx, Ny, Nz) for fixed mass flow or
fixed total pressure inlets.
Normal The code calculates the velocity direction based on the boundary face normal direction.
(The face normal always points into the computational domain).
Cylindrical Allows you to specify the velocity direction in axial, radial, and tangential components
(Va, Vr, Vt). The axis of the cylindrical coordinate system is always the x-axis.
Swirler Used to simulate swirling flow at an inlet for three-dimensional models. A swirler inlet is
a circular or annular inflow region with axial, radial, and tangential velocity components
(Va, Vr, Vt). The axis of the swirler is defined by a specified vector (X1, Y1, Z1) - (X2, Y2,
Z2). Any boundary faces that lie within a specified radius from the axis (Ri < r < Ro) will
have the swirler condition applied.
Inlet Boundary Condition Subtypes and Variables
Subtype Required variables
Fixed Velocity (Cartesian) P, T, U, V, [W]
3D,2Ds
, [Omega]
2Ds

Fixed Velocity (Normal) P, T, Vn
Fixed Velocity (Cylindrical) P, T, Va, Vr, [Vt]
3D,2Ds

Fixed Velocity (Swirler)
3D
P, T, Va, Vr, Vt, Ri, Ro, X1, Y1, Z1, X2, Y2, Z2
Fixed Mass Flow Rate (Cartesian) P, T, Nx, Ny, [Nz]
3D,2Ds
, [Omega]
2Ds
, Mdot
Fixed Mass Flow Rate (Normal) P, T, Mdot
Fixed Mass Flow Rate (Cylindrical) P, T, Va, Vr, [Vt]
3D,2Ds
, Mdot
Fixed Mass Flow Rate (Swirler)
3D
P, T, Va, Vr, Vt, Ri, Ro, X1, Y1, Z1, X2, Y2, Z2
Fixed Total Pressure (No Direction) Po, To
Fixed Total Pressure (Normal) Po, To
Fixed Total Pressure (Cartesian) Po, To, Nx, Ny, [Nz]
3D,2Ds

Fixed Total Pressure (Cylindrical) Po, To, Va, Vr, [Vt]
3D,2Ds

Fixed Pressure P, T
50
Fixed Total Pressure (Normal) Po, To, Direction, Thrust, Torque
Fixed total Pressure (Cartesian) Po, To, Direction, Nx, Ny, [Nz]
3D,2Ds
, Thrust, Torque
Fixed Total Pressure (Cylindrical) Po, To, Direction, Va, Vr, [Vt]
3D,2Ds
, Thrust, Torque
3D
Available for 3D simulations.
2Ds
Available for axisymmetric 2D swirl simulations.
OUTLETS
For any outlet boundary condition the Flow module needs to know how to set either the static pressure or the
mass flow rate for each cell face on the boundary condition patch. There are various ways to specify this
information and for outlet boundary conditions.
Notes Inflow through an outlet can occur anytime during the solution convergence process, even if the final
solution indicates all outflow. Therefore, we suggest that you supply a reasonable temperature value. If the final
solution shows inflow through an outlet boundary condition, then this indicates that the boundary condition may
not have been located in an appropriate place. When this happens a nonphysical solution, as well as convergence
problems, may be the result, and we recommend that you relocate the outlet boundary condition to an area
where there is total outflow if possible.
For farfield boundaries, used as intended, inflow through the outlet is perfectly fine. However, for outlet
boundaries where only outflow is expected, inflow becomes problematic which indicates that the outlet boundary
may not have been located in the appropriate place.

The following outlet methods (subtypes) are available:
Fixed Pressure
Farfield
Fixed Velocity
Extrapolated
Fan

Outlet Subtype Description
Fixed Pressure This outlet subtype allows you to specify the static pressure at the outlet location. All
other variables (U, V, W, T) will be calculated by the code if the flow at the outlet
boundary condition is out of the computational domain.
If the flow happens to be coming into the computational domain at the outlet then the
solver treats the boundary condition as an inlet. Hence, you may optionally specify a
temperature (T) to be used only in the case that there is inflow through the outlet
boundary condition.
Farfield This outlet subtype can be used if there is a possibility that there is inflow and outflow
along the same boundary patch, as might be found at a Farfield boundary of an external
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51
flow problem (i.e. a free-stream condition). This subtype is the same as the fixed
pressure subtype except that it allows you to specify a velocity, which will be used to
calculated the convective momentum flux across the boundary
(mdot*backflow_velocity). As such, it has only a small effect on the flow rate, mdot,
across the boundary. This velocity will not be used as in the inflow velocity if inflow does
occur through an outlet.
Fixed Velocity This outlet subtype is actually the same as the fixed velocity (Cartesian) inlet subtype, the
only difference being that the velocity vector is usually set to be pointing out of the
computational domain.
This subtype has been provided as a convenience to specify the mass flow rate at an
outlet boundary condition. It is recommended to use this boundary condition only if the
mass flow rate at the outlet boundary is known and a fixed total pressure subtype is
being used at the inlets. Note that this approach can sometimes produce convergence
problems. These problems can sometimes be overcome by running the simulation as
transient to a steady state solution.
Extrapolated

This outlet subtype will extrapolate all boundary information from the cell center to the
boundary face if the Mach number at the cell center is greater than 1.0. If the Mach
number is less than 1.0 then the boundary condition reverts to a fixed pressure subtype
and sets the boundary static pressure (P) to that specified. All other comments about the
fixed pressure outlet apply to this subtype if the Mach number is less than 1.0.
The Extrapolated subtype should only be used when the flow at the outlet is expected to
be supersonic.
The table below summarizes the above information by listing the available outlet
boundary condition subtypes. The table also shows the required variables and optional
variables for each subtype.
Fan Outlet fan is a fixed pressure boundary with pressure jump and torque applied to the
cells next to the outlet. More details about thrust and torque input can be found in inlet
BC section.
Outlet Boundary Condition Subtypes and Variables
Available Subtypes Required Variables Optional Variables
Fixed Pressure P T
Farfield P, T, U, V, [W]
3D,2Ds
, [Omega]
2Ds

Fixed Velocity P, T, U, V, [W]
3D,2Ds
, [Omega]
2Ds

Extrapolated P, T
Fan P, Direction, Thrust, Torque T
3D
Available for 3D simulations.
52
2Ds
Available for axisymmetric 2D swirl simulations.
WALLS
Wall boundary conditions allow the specification of wall velocities. The required flow variables are U, V, W or
Omega (W being present only for 3D and 2D swirl simulations and Omega present only in 2D swirl simulations).
The Wall boundary condition for the flow module includes the following subtypes:
Walls Subtype Description
No-Slip The No-Slip Wall BC subtype is the default setting fro all flow cases except when Slip
Walls Model is activated (under the MO tab). The imposed boundary conditions are

where is the velocity vector of the fluid in contact with the wall, and is the velocity
vector of the wall. For stationary walls, U = V = W = 0. For moving walls, the velocity
values should be specified.
Inviscid

The Inviscid wall BC subtype is available for all flow cases except when Slip Walls Model is
activated (under the MO tab). The imposed boundary conditions are

where is the normal component of the velocity vector of the fluid in contact with
the wall, and is the normal velocity vector of the wall. This BC places no limitation
on the tangential components of the velocity vector of the fluid. This is very similar
to a symmetry BC except that normal wall velocities (with grid deformation) and
boundary conditions for other modules (such as heat, electric, and so forth.) can now be
applied on this wall. The inviscid behavior is applied only for the flow module.
Slip Model The Slip Model subtype is only available when the Slip Walls Model is activated (under
the MO tab). If the Slip Walls Model is activated, this BC subtype is applied to all Walls
and Solid-Fluid Interfaces by default. However, the user may change this default
assignment as explained in Theory-Slip Walls. For the most part, Solid Fluid Interfaces are
also treated as Walls. If the High Order Wall Local simple flow model has been activated
(see Model Options-Advanced Tab) then the user will have the opportunity to select
which reduced flow model to apply to the selected wall. The choices are No Wall Model,
One-Cell Wall, and Second-Order Wall.
By default, the first-order slip (Maxwell) model activates when you specify the Slip Wall
model. You also have the choice of defining User defined slip on the same tab. In this
case, you will be able to define your own slip model which will be applicable to the walls
and solid-fluid interfaces.
ROTATING WALLS
A rotating wall boundary condition can be used to set a rotational velocity profile on a wall. Rotating Walls have
the same three subtypes (No-Slip, Inviscid, and Slip Model) as regular Walls. The required variables for the Flow
Module are Cx, Cy, Cz (the x, y, z location of any point on the axis of rotation), and Wx, Wy, Wz (a vector that
defines the rotation direction and the magnitude).
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53
If the High Order Wall Local simple flow model has been activated (see Model Options-Advanced Tab) then the
user will have the opportunity to select which reduced flow model to apply to the selected wall. The choices are
No Wall Model, One-Cell Wall, and Second-Order Wall.
SYMMETRY
The symmetry boundary condition is a zero-gradient condition. Flow is not allowed to cross the symmetry
boundary condition. There are no Flow Module related values for symmetry boundary conditions.
INTERFACES
From 2013.0 version onwards, interface has also subtypes and now user can apply a fan (pressure difference) on a
fluid-fluid-interface. Interface has following sub-types: Interface and Fan.
Interfaces Subtype Description
Interface The interface boundary condition is used to allow two computational regions to
communicate information. There are no Flow Module related values for interface
boundary conditions. Interface boundary conditions can be converted to Thin Walls (see
Thin-Wall Boundary Conditions). Also see Arbitrary Interface Boundary Conditions for
information on other ways for computational domains to communicate.
Fan The fan can be specified at fluid-fluid interface by supplying thrust and torque. Please
refer inlet BC section for more details of thrust and torque input. Users must ensure that
to specify fan BC at the interface the fan location must be boundary of the two separate
volumes (fluid fluid interface).
Interface Boundary Condition Subtypes and Variables
Available Subtypes Required Variables Optional Variables
Interface
Fan Direction, Thrust, Torque
THIN WALLS
The Flow Module fully supports the Thin Wall boundary condition. See Thin-Wall Boundary Conditions for
instructions on how to setup a Thin Wall boundary condition.
The Flow Module treats a thin wall boundary condition the same as a wall boundary condition (see Walls).
Therefore, under the Flow tab, inputs are available for wall velocity specification. This wall velocity will be applied
to both sides of the Thin Wall boundary condition.
CYCLIC BC
The Flow Module fully supports the Cyclic boundary condition. See Cyclic Boundary Conditions for instructions on
how to setup a Cyclic boundary condition. There are no Flow Module related settings for the Cyclic boundary
condition.
54
PERIODIC BC
The Flow module fully supports periodic boundary conditions. When periodic boundaries are used, either the
pressure drop or mass flow rate must be specified.
INITIAL CONDITIONS
Click the Initial Conditions [IC] tab to see the Initial Conditions Panel. See Control Panel-Initial Conditions for
details.
The Initial Conditions can either be specified as constant values or read from a previously run solution file. If
constant values are specified then you must provide initial values required by the Flow Module. The values can be
found under the Flow tab and the following variables must be set; P, T, U, V, and W or Omega (W being present
only in 3D and 2D swirl simulations, and Omega present only in 2D swirl simulations.)
If the Heat Transfer Module has been activated, then the Initial Condition for temperature will be located under
the Heat tab.
Although the Initial Condition values do not affect the final solution, reasonable values should be specified so that
the solution does not have convergence problems at start-up.
For problems with fixed pressure outlet conditions, it is often best to set the initial pressure to the outlet pressure
and the initial velocities to some reasonable value. For problems with total pressure inlet conditions, it is often
best to set the initial pressure equal to the inlet pressure and the initial velocities to zero.
SOLVER CONTROL SETTINGS
SPATIAL DIFFERENCING TAB
Under the Spatial Differencing tab, you may select the differencing method to be used for the convective terms in
the equations. Activating the Flow Module enables you to set parameters for velocity and density calculations. The
default method is first order Upwind. See Spatial Differencing Scheme for more information on the different
differencing schemes available and Discretization for numerical details of the differencing schemes.
SOLVER SELECTION
Under the Solvers tab you may select the linear equation solver to be used for each set of equations. Activation of
the Flow Module allows settings for the velocity and pressure correction equations. The default linear equation
solver is the conjugate gradient squared + preconditioning (CGS+Pre) solver with 50 sweeps for the velocity
equations and 500 sweeps for the pressure correction equation. The default convergence criteria is 0.0001. See
Solver Selection for more information on the different linear equation solvers available. See Linear Equation
Solvers for numerical details of the linear equation solvers.
RELAXATION PARAMETERS
Under the Relaxation tab you may select the amount of under-relaxation to be applied for each of the dependent
(solved) and auxiliary variables used for the flow equations. Activating the Flow Module enables you to set the
velocity and pressure correction dependent variables, as well as the auxiliary variables; pressure, density, and
viscosity. See Under Relaxation Parameters for more information on the mechanics of setting the under relaxation
values and Under Relaxation for numerical details of how under-relaxation is applied.
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The velocity and pressure correction equations use an inertial under relaxation scheme and the default values are
0.2. Increasing this value applies more under-relaxation and therefore adds stability to the solution at the cost of
slower convergence.
The calculations for pressure, density, and viscosity use a linear under-relaxation scheme and the default values
are 1.0. Decreasing this value applies more under-relaxation and therefore adds stability to the solution at the cost
of slower convergence.
The default values for all of the under relaxation settings will often be sufficient. In some cases, these settings will
have to be changed, usually by increasing the amount of under relaxation that is applied. There are no general
rules for these settings and only past experience can be a guide.
VARIABLE LIMITS
Settings for minimum and maximum allowed variable values can be found under the Limits tab. CFD-ACE+ will
ensure that the value of any given variable will always remain within these limits by clamping the value. Activating
the Flow Module enables you to set limits for the following variables; U, V, W (for 3D or 2D swirl cases), Pressure,
Density, and Viscosity. See Variable Limits for more information on how limits are applied.
ADVANCED SETTINGS

Advanced Settings Description
Shared Buffered Output
Higher Accuracy
Minimum Face Angle
for Skew Term
Ignore Angle Below __ deg
Flow The Advanced options tab under the Flow heading includes Cut Diffusion (Flow) and
CFL Relaxation.
The Cut Diffusion option allows you to disable the diffusive link to an inlet boundary.
For low pressure transport problems this may be important because it allows you to
prevent the diffusive loss of species through an inlet and gives you better control over
the amount of each species in the domain since you only have to account for inlet
convection.
When using CFL-based relaxation, an effective time step is calculated for each
computational cell (local time stepping). The size of the cells effective time step is
calculated by determining the minimum time scale required for convection, diffusion,
or chemistry to occur in that cell. This minimum time scale is then multiplied by a user
input factor to determine the final effective time step which will be used for that cell.
The default inertial relaxation method can be switched to the CFL based relaxation
method by going to SC > Adv and checking the appropriate check boxes for each
module. The relaxation factor defined in SC > Relax is used as the CFL multiplier.
56
Note Rule of Thumb, the inverse value of the usual inertial relaxation factor.
Effect of Value
5 = Default Value
1 = More stability, Slower convergence
100 = Less stability, Faster convergence
Note The CFL based relaxation method is not available for all modules.

OUTPUT OPTIONS
The output desired from the Flow Module can be specified under the Out (Output) tab in the ACE+ GUI. In terms of
type and usage, the data that can be output from the Flow Module falls into five different categories: (i) restart
data; (ii) graphical solution data; (iii) summary data; (iv) monitor point/plane data; and (v) user-specified data.
Restart data and graphical solution data are usually output in non-readable formats to the DTF file or to other
binary-data files. Summary and monitor-point/plane data are usually output in ASCII format to regular text files,
possibly including the modelname.out file. User-specified data is defined and controlled via the user-subroutine
facility, and can be output either to the DTF file or other binary-data files, or to regular text files.
OUTPUT CONTROL
For a steady state simulation, the user can choose from one of two options to determine when the solution data
from the simulation (in graphical form) will be written to the DTF file. With the End of Simulation option, the
solution data will be written to the DTF file only once, and this is when the maximum number of iterations has
been reached or when the specified convergence criteria have been satisfied. With the Specified Interval option,
the solution data will be written at specified intervals during the solution process, and the user has the option of
creating a unique file for every output cycle, or of re-saving the solution data to the same DTF file,
modelname.DTF. With the latter option, each new solution over-writes any previously saved solutions so that
there is no more than one solution available at any time during the simulation. If the user chooses to have the
solution data written to unique files, these unique files will be named as in the following example:
modelname_steady.000025.DTF, where the number 25 in this example refers to the iteration number after which
the solution has been written to that file.
For transient simulations, the user can have results written out in accordance with a specified time-step interval
(that is, once every fixed number of time-steps) or in accordance with a specified integration-time interval (that is,
once every fixed integration time period). With both choices, the results will be written to different DTF files
numbered in accordance with the time-step number.
SUMMARY OUTPUT
Under the Summaries Section of the Out tab, the user can activate the output of the Mass Balance Summary data
or the Force and Moment Summary data by clicking the corresponding check boxes. For the Mass Balance
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summaries, the data is output to a file named modelname.MASSUM. For the Force and Moment summaries, the
data is output to a file named modelname.FMSUM.
The Mass Balance summary is given in the form of a tabulated list of the integrated mass flow rate through each
boundary that admits flow through it. The mass flow rate is given in units of kg/s for three-dimensional domains, in
units of kg/s/m for two-dimensional domains, and in units of kg/s/rad for axi-symmetric domains. The boundaries
through which flow is allowed include all boundaries of the type inlet, outlet, or fluid-fluid interface. For
output of data through boundaries of the type fluid-fluid interface, however, the user must make an additional
election in the ACE+ GUI to specifically request output through these interfaces. If the Mass Balance Summary
output is activated, the mass flow rate data for boundaries of the type wall or solid-fluid interface will also be
output if there is a chemical reaction that produces or destroys mass or any other source or sink of mass at these
boundaries. The data for each boundary that is included in the Mass Balance summary is given on a separate line,
with the Name, the Surface ID, and the Boundary-Condition Type of the boundary given in three separate columns,
and with the Inflow, Outflow, and Sum of the mass flow rate across that boundary given in another three separate
columns.
The Mass Balance Summary data is also given for each grouping of boundary conditions that the user has created
or defined in the ACE+ GUI, as further detailed in the User Manual. As also explained in the User Manual, for a
group to be included in the Mass Balance Summary data, the group must be defined or created within the Mass
Balance Summary grouping category. The data for each group included in the Mass balance Summary is given on a
separate line, with the Name of the group given in the first column, and with the Inflow, Outflow, and Sum of the
mass flow rate across all the members of that group given in another three separate columns.
The integral of the mass flux over a surface (which is equal to the total mass flow rate through that surface) can
either be used directly as a primary solution result (for example, if a user were performing a simulation primarily to
determine the mass flow rate across some portion of a device), or as an additional, secondary solution result.
The Mass Flow Balance Summary data also contains an overall summary of the net balance (or total sum) of the
rates of mass generation and destruction in the computational domain and the rates of mass flow across its
boundaries, and this net balance, relative to the mass inflow or outflow rate or some other appropriate scaling
reference, can be used as one measure of the extent of convergence of a solution, especially for steady state,
incompressible flows. By checking the Monitor Mass Imbalance check box, the imbalance data can be written
out to a separate file MODEL_IQ.MON and viewed in CFD-ACE-PLOTTER.
The Force and Moment Summary is given in the form of a tabulated list of the pressure and viscous forces (in
Newtons) integrated over each solid boundary, that is, over each boundary of the type wall, and fluid-solid
interface, and the moment (in N-m) integrated over the same boundary. The moment is given in terms of its three
components about the x, y and z axes, respectively. For each boundary included in the force and moment
summary, the pressure forces are calculated in accordance with the following equations:

where A is the face area, FC is the face normal x-component, y-component, or z-component, and P is the pressure.
The shear forces are calculated in accordance with the following equations:
58

where
i
= laminar viscosity
A = face area
V
rel
= relative velocity at the boundary in the x-direction, y-direction, or z-direction
X
N
= distance from the cell center to the face center.
For each boundary included in the force and moment summary, the pressure moments are calculated in
accordance with the following equations:

where FC is the face center location for a given x, y,or z component and P is the pressure force for a given x, y, or z
component. The viscous moments are calculated in accordance with the following equations:

where FC is the face center location for a given x, y,or z component and Fsh_i is the shear force for a given x, y, or z
component.
The forces and moments on a surface can either be used directly as a primary solution result (for example, if a user
were performing a simulation primarily to determine the lift or drag coefficient on a body), or as an additional,
secondary solution result. The stabilization of the forces and moments on various surfaces can also be used as one
measure of the extent of convergence of a solution, especially if such forces or moments were the primary solution
result sought from the simulation.
BOUNDARY INTEGRAL OUTPUT
For more information on the Boundary Integral Output option, please refer to Appendix A: CFD-ACE+ Files in the
ACE+ User Manual.
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59
DIAGNOSTICS OUTPUT
The Diagnostics data output is intended to provide the user with additional information about the execution and
the status of the solver, and any problems encountered during a run. This additional information can be useful for
a user interested in the execution details or statuses at various points in a simulation and also for trouble-shooting
a simulation. All diagnostic data output is directed to the modelname.out file (except in the case of parallel
simulations where Advanced diagnostics is requested by the user - in such cases, the diagnostic data is directed to
files with names such as modelname.n.out, where n is an integer denoting the processor number outputting data
to that file).
GRAPHICAL OUTPUT
Under the Graphic tab, you can select which variables to output to the graphics file (modelname.DTF). These
variables will then be available for viewing and analyzing in CFD-VIEW. Activating the Flow Module enables output
of the variables listed in the following table:
Post-processing Variables
Variable Description Units
U, V, W Velocity Vector m/s
U_absolute,
V_absolute,
W_absolute
Absolute Velocity Vector m/s
VelocityMagnitude Velocity Magnitude m/s
P Static Pressure N/m
2

P_tot Total Pressure N/m
2

Vislam Laminar Viscosity kg/m/s
Vorticity Vorticity -
STRAIN_RATE Strain Rate 1/s
RESIDUAL_U
X-Direction Velocity
Residual
kg-m/s
2

RESIDUAL_V
Y-Direction Velocity
Residual
kg-m/s
2

RESIDUAL_W
Z-Direction Velocity
Residual
kg-m/s
2

60
RESIDUAL_P Pressure Residual kg/s
POST PROCESSING
CFD-VIEW can post-process the solutions. When the Flow Module is invoked, the velocity and pressure fields are
usually of interest. A complete list of post processing variables available as a result of using the Flow Module is
shown in the table. Use CFD-VIEWs vector plot and stream trace features to view the velocity field. The pressure
field can be viewed with surface contours and analyzed through using point and line probes.
Mach Mach Number -
2

2

RHO Density Kg/m
3

STRAIN_RATE Strain Rate* 1/s
Stream_Function Stream Function Kg/m
3

U, V, W X-direction Velocity, Y-direction velocity,
Z-direction Velocity
m/s
U_absolute,
V_absolute,
W_absolute
CFL_Number CFL Number* -
WallViscousStress_X,
WallViscousStress_Y,
WallViscousStress_Z
Wall Viscous Stress N/m
2

WallViscousStressMagnitude Wall Viscous Stress Magnitude N/m2
WallShearStress_X, Wall Shear Stress N/m2
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61

WallShearStress_Y,
WallShearStress_Z
WallShearStressMagnitude Wall Shear Stress Magnitude N/m2
SkinFrictionCoefficient Skin Friction Coefficient -
PressureCoefficient Pressure Coefficient -
Vorticity Vorticity* 1/s
Vis Effective Viscosity kg/m/s
RESIDUAL_U X-Direction Velocity Residual
kg-
m/s
2

RESIDUAL_V Y-Direction Velocity Residual
kg-
m/s
2

RESIDUAL_W Z-Direction Velocity Residual
kg-
m/s
2

* Additional information follows.
POST PROCESSING: ADDITIONAL INFORMATION
VORTICITY
Vorticity is calculated as follows:

STRAIN RATE
The Strain Rate in CFD-ACE+ is the magnitude of the full three-dimensional, symmetrical strain tensor. The strain
rate components are shown here:
Strain Rate Components
62
3-d strain tensor

Components of 3-d
strain tensor

Convention for
symmetric tensor

CFL NUMBER
The three choices that are available and the corresponding calculation formulae are as follows:
1. Volume-Flow-Rate Calculation Method: In this method, the CFL Number is computed for each cell c in
the grid in accordance with the following formula:

2. "Face Velocity Calculation Method: In this method, the CFL Number is computed for each cell face f in
the grid in accordance with the following formula:

3. Cell Velocity Calculation Method: In this method, the CFL Number is computed for each cell c in the
grid in accordance with the following formula

where in all of the above three formulae, CFL
c
denotes the CFL Number assigned to cell c, t denotes the
current global time-step size, V
c
denotes the volume of cell c, f in the summation operator denotes the
face counter for the current cell c, nF in the summation operator denotes the total number of faces for
the current cell c, denotes the velocity vector on face f, denotes the area vector of the face f,
CFL
f
denotes the CFL Number assigned to cell face f, V
uc
denotes the volume of the upwind cell for the
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63
current face f, denotes the velocity vector in cell c, and n is set to the dimension of the spatial domain;
that is, n is set to 2 or 3, respectively, for two-dimensional and three-dimensional domains.
For calculation-method options 1 and 3 above, wherein the CFL Number is directly calculated for each cell, the
nodal values of the CFL Number are obtained by cell-to-node interpolation, and these nodal values are the values
that are output by default for graphical visualization. For Option 2, wherein the CFL Number is calculated for each
cell face, the face values are interpolated from the cell faces to the cell centroids, so that each cell in the grid will
have an interpolated CFL Number assigned to it. These cell-centered values are then again interpolated to the
nodes and output by default as nodal values.
For transient calculations, the t value is set to the global time-step size for the current time-step, while for
steady-state simulations the t value is set to the arbitrary value of 1.
For definition of engineering quantities, see Appendix B.
Why do I have to specify the pressure at a fixed velocity or fixed mass flow inlet boundary condition?
The Flow module ultimately needs to set the value of density at the inlet boundary condition. The pressure
specified for a fixed velocity or fixed mass flow inlet will only be used to calculate the density at that inlet.
Since the inlet pressure is only used to calculate the inlet density, it is not required when the fluid density is
constant. The solution results show the calculated inlet pressure, not the specified inlet pressure. See Fixed
Velocity or Fixed Mass Flow Rate for more information.
Why is the velocity zero in CFD-VIEW when I use the one-cell model?
For the one-cell model, the velocity in CFD-VIEW will appear to be zero. This is due to the fact that all the
nodes lie on a wall boundary, and the velocity at the wall is zero for no-slip conditions.
What is the reference density? What value should I enter?
Buoyancy-driven flows are those in which density variations cause the fluid motion. Examples include low-
pressure mixing of gases and natural convection in heat transfer problems. In CFD-ACE+, you must activate
Gravity on the MO > Shared panelif you want to capture buoyancy effects. Gravity is Off by default because
hydrostatic pressure variations do not contribute to fluid motion in steady flows, and because the effect of
hydrostatic pressure variation on fluid density is usually small (non-existent for incompressible homogeneous
fluids).
Once youve activated it, an additional input option appears, asking you to choose how the Reference Density
is calculated. The following text explains reference density and what you need to know to select the right
option for your case.
The acceleration due to gravity of a fluid in any given control volume is -g. In CFD-ACE+, =
0
+ ', where
0

is the reference density, and the gravitational body force is implemented as -'g. Omitting the
0
g term in the
momentum equation produces a pressure field p*, as follows:

In other words, the hydrostatic pressure variation is omitted. This formulation is useful because it simplifies
the specification of pressure boundary conditions.
Consider buoyant flow along a heated wall, as shown in the following figure. The pressure along the open
boundary should vary linearly with height, but in order to specify this variation we would have to use a profile
boundary condition or a user subroutine. By omitting the
0
g term, we are able to specify a constant pressure
on all three open boundaries and set up this type of problem with ease.
64

Natural Convection on an Isothermal Heated Vertical Plate
The only drawback to this formulation is that you can no longer see hydrostatic pressure variations in CFD-
VIEW; you can only see those pressure differences due to the velocity field.
There are two ways to specify the reference density, 'Automatic and 'User-Specify. The Automatic option
behaves one of two ways, depending on whether the system is open or closed. For open systems such as the
example above, reference density is calculated from the initial solution as the average density over all
inlet/outlet boundaries. For closed systems, such as a box heated on one side only,
0
is the average density
over the entire domain.
The Automatic reference density option is not appropriate for every problem involving gravity, only for
buoyant flows where the driving forces for fluid motion are density differences. For unstable transient cases
where the weight of the fluid causes fluid motion, the 'User Specify option should be chosen and the
reference density set to zero. In addition, the initial pressure field must include the hydrostatic pressure
variation, i.e. must be physically realizable. Most likely you would need a UINIT user subroutine for such
cases.
In general, there is no harm in using the Automatic reference density option. However, if there is any doubt,
choose the 'User-Specify option and set the reference density to zero, while paying special attention to any
pressure boundary conditions, i.e. dont forget to include hydrostatic variations. Also, be aware that an initial
guess of p = 0 everywhere may be very harsh for steady-state cases and can cause convergence problems.
Increased velocity relaxation and/or a better initialization of the pressure field can get around such problems.
What settings should I use for natural convection problems with ambient boundaries?
For natural convection problems, it is imperative that the boundary conditions are specified properly. Often,
the mistake is in the specification of pressure on an ambient "free" (or outlet) boundary. The common
practice is to use a reference pressure that is equal to the ambient pressure and to set the pressure at the free
boundaries to zero. This is a correct specification only if the ambient boundaries all have exactly the same
elevation. If there is an difference in elevation between the free boundaries then there is a pressure
difference between the boundaries which we usually taken to be equal to gh, where h is the difference in
elevation.
Incorrect Boundary Conditions
This problem can be seen clearly by simulating a "null" problem - that is, one where we know the trivial
solution to have no temperature difference and no motion. Such a problem is illustrated in the following
figure, where the flow along a vertical flat plate is modeled, but the plate temperature is set to be equal to the
ambient temperature.
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65

Test problem conditions
If this problem is modeled using the ideal gas law for the fluid density and assign zero pressure to all the free
boundaries, the result is clearly incorrect and is shown in the following figure. Although the temperature field
is not shown, it was checked and verified to be a constant of 292K. The resultant velocity field shown in the
following figure has a maximum down ward velocity of almost 3m/s. This error occurs because the external
pressure gradient was neglected when the pressure was specified at the "free" boundaries.
66

Solution using ideal gas law and zero pressure at boundaries
Correct Boundary Conditions
For a single-phase fluid, there are at least three ways to amend the model set-up so that the model correctly
reflects the physical problem being simulated:
1. Change nothing except the specification of the pressures on all inflow and outflow boundaries. In the
above example, this requires a pressure specification that varies with y for the vertical boundary.
2. Assign a reference density to be used in the calculation of the buoyancy source term.
3. Use the Boussinesq Approximation.
These three approaches yield the greatest simplification in the set-up of the model if the fluid has a constant
density or if the fluid has a density that depends only on the temperature and not the pressure. Otherwise,
these approaches will either not enable simplification of the boundary condition specifications, or have to be
modified or specialized to reflect the properties of the fluid. For example, if the first approach is used with a
compressible gas with large variations in altitude, then the correct exponential (as opposed to linear) variation
of the boundary pressure with altitude has to be derived and specified in the boundary conditions. Similarly, if
the fluid is a mixture of two phases with widely differing densities, then the third approach cannot be used on
its own in a straightforward way to simplify the boundary condition specifications.
Boussinesq Approximation
With the Boussinesq Approximation for a single-phase homogeneous fluid, a constant fluid density is used
(which is the density that corresponds to the specified reference temperature), and the buoyancy source term
is calculated in accordance with the equation:

If Tref is set equal to the ambient temperature and is set equal to 1/Tref, then there will be no externally
imposed pressure gradient because there will be no source for any cell in which T = Tref.. What is being effected
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67
with this option is the subtraction of the hydrostatic pressure variation, which does not contribute to fluid
motion, from the pressure field. If this option is used, the solution will appear as shown in the following figure.
As shown in this figure, the solution has a nonzero (downward-pointing) velocity field, but the magnitude of
the velocity is effectively zero.

Solution with Boussinesq approximation
Use of Reference Density
A second, alternative problem specification is to retain the ideal gas law density option, but use a reference
density. This changes the source term calculation to:
S = ( -
ref
)g*Vol
If the reference density is evaluated at ambient temperature and pressure, then the zero pressure boundary
condition is correct for this problem as well because there will be no source term for cells (or boundaries) at
the reference conditions. The following figure shows the results for these conditions. Again, there is a
downward velocity field with a small velocity magnitude. For this problem, the reference density was set equal
to 1.21037999941. Using only six digits of precision gave velocity magnitudes of the order of 0.01m/s.
68

Solution using reference density
Proper Specification of Boundary Pressures
The final option is to retain all settings as in our original problem definition, but correctly specify the boundary
pressures. Initially, a pressure of zero at the upper boundary, a pressure of gh at the lower boundary and an
exponentially varying pressure along the vertical boundary. The pressure along the vertical boundary is
exponential since the density varies with pressure rather than being constant.
What relaxation settings should I use? What is the difference between an Inertial and Linear relaxation factor?
Under relaxation is a constraint on the change of a dependent or auxiliary variable from one solution iteration
to the next. It is required to maintain the stability of the coupled, non-linear system of equations. The
following figure shows the relax tab in the solver control panel which allows you to set under-relaxation
factors for each of the solved variables and the auxiliary variables.
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69

Solver Control - Under Relaxation
The panel contains four columns: the first defines the variable, the second contains a slider bar which can be
used to adjust the value, the third contains up/down buttons to adjust the order of magnitude of the value,
and the fourth is a field for the under relaxation value itself.
We have different methods for applying under relaxation for the solved and auxiliary variables as shown here:
Inertial relaxation Inertial under relaxation (I) is applied to variables, which are directly solved for
(dependent variables as determined by active modules) during the iterative procedure, for example,
velocities, pressure correction, enthalpy, etc.
I usually varies from 1e-5 to 2.0 with default value of 0.2.
Increasing the value of I adds constraint. It means increasing I increases stability.
Increasing the value of I slows convergence. It means an increase in I will take more time to get the
same order of convergence.
Values of I greater than 1.5 are allowed but not recommended.
Linear Relaxation Linear under relaxation (L) is applied to all variables that are computed during the
solution procedure. These variables are called auxiliary variables, which are computed from the solved
(dependent) variables, for example, density, pressure, temperature etc.
L usually varies from 0.01 to 1.0 with default value of 1.0.
Decreasing the value of L adds constraint. It means decreasing L increases stability.
Decreasing the value of L slows convergence. It means a decrease in L will take more time to get
same order of convergence.
It all can be summarized in the following figures.
70

Under Relaxation for Faster Convergence

Under Relaxation for More Stability
Note Please note that relaxation values can help in getting faster convergence or it may help prevent
divergence. For a given problem (identical BC/VC/IC), change in relaxation values may take more or less number of
iterations to reach convergence. But as long as problem is fully converged, you will get the same result irrespective
of relaxation values.
Tips for troubleshooting your problem The following tips are just guidelines that can help in getting a
converged solution or faster convergence. The values on relaxation can be problem specific, so there are
no hard and fast rules as to which value one should use.
Problem Diverges If you see that your problem is diverging, you can try the following:
Make sure that you have applied correct scaling and all input values (BC/VC) are correct or at least
in reasonable range.
Check the residual and see what variable diverges or starts diverging first.
Decrease the linear under relaxation (from 1.0 to say 0.7) for that variable.
In order to make it more stable, you can also increase inertial under relaxation for the
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71
corresponding solved (dependent) variable.
For compressible flows, decreasing linear under relaxation for density helps.
For problem involving heat transfer, if you see enthalpy is diverging, decreasing the linear
relaxation of temperature from default value of 1.0 to smaller value like 0.7 can help in getting
converged solution.
For Fluid Structure Interaction problems, decreasing the linear relaxation on pressure helps to
moderate the pressure fluctuations seen by the stress solver, reducing the displacement
fluctuations and aiding in convergence.
If it is a Fluid Structure Interaction problem and you encounter negative volumes, first try to
decrease the linear relaxation for pressure to a value of 0.3 or 0.2. If the problems still exists, then
you can try to decrease the linear relaxation for Grid Deformation anywhere from 0.5 to 0.1. This
basically restricts the grid deformation in the solid volumes to 50% (if a value of 0.5 is used) of the
actual value due to sustained pressures every time you solve for stress during the time step. Upon
convergence, you still get the correct grid deformation.
For complex physics, when small changes in relaxation do not work, change the inertial relaxation
values to 0.5. Also, reduce the linear factors to 0.3 and rerun. If this does not work, change the
inertial factors to 0.9 and the linear ones to 0.1. These factors can be changed up to 1.5 for inertial
and 0.01 for linear. Anything higher may result in a solution that has been frozen to the initial field.
Another item that may help is a change to the AMG solver for pressure correction or enthalpy. If
convergence problems still persist, look at the residual information especially noting the location of the
maximum residual. Next examine the grid closely at this spot in CFD-VIEW and look for skewness.
Sometimes problem areas can be isolated by plotting the results every few iterations. The problem area
is generally the location where the flow field first becomes unstable.
Slower Convergence If you see that convergence is very slow, you can try following:
Check the residuals and see what variable has slow convergence (might also remain flat)
Decrease the inertial under relaxation (from 0.2 to say 0.02) for that variable.
For conjugate heat transfer problems, decreasing the inertial relaxation of enthalpy from default
value of 0.05 to smaller number like 1E-05 can help in faster convergence.
When solving for the electric module, decreasing the inertial relaxation of electric potential from
0.0001 to smaller number like 1E-07 can help in faster convergence.
How is the stream function calculated?
The stream function technique is useful for solving two dimensional flow problems. As an example, take two
dimensional, incompressible flow in the x-y plane. For this situation, the stream function can be derived as
follows:

This equation can be satisfied by introducing a stream function such that

therefore

72
Integrating this equation will yield the stream function. Lines of constant are streamlines of the flow, where
d =0.
In the case of steady simulation for a closed system which has no inlet/outlet, the pressure/density does not
follow the surrounding wall temperature change, and the mass in the system is not conserved. How is this dealt
with?
Basically, we make a correction to pressure to ensure continuity, not the density. For this case, there is no
correction to pressure (grad(rho*V) = 0).
Details for a closed system in steady state with isothermal walls.
For a closed system in steady state with isothermal walls, if the temperature is doubled then one would
expect the pressure to double. However, the density is reduced by a factor of two, which represents a mass
loss. This is due to the fact that grad(rho*V) = 0, and thus the pressure does not change.
Examples
ESI provides users with a number of helpful tutorials. Follow these steps to locate a tutorial.
1. Go to esi-cfd.com and log on.
2. Click Model Library/Tutorials on the left side of the screen.
3. Click Search Models (sentence 2).
4. Check the box next to the model of interest, and click Submit.
The Search Results provide a list of sample models.
References
Ballyk, P.D., D.A. Steinman, and C.R. Ethier. 1994. Simulation of non-Newtonian blood flow in an end-to-side
anastomosis. Biorheology. 31(5):565-86.
Bird, R.B., W.E. Stewart, and E.N. Lightfoot. 2002. Transport phenomena. 2nd ed. New York: John Wiley & Sons,
Inc. pp. 23-27, 84, 240-243, 848, 866.
Carreau, P. J. 1968. Ph.D. thesis. University of Wisconsin, Madison.
Fung, Y.C. 1993. Biomechanics: mechanical properties of living tissues. 2nd ed. New York: Springer-Verlag.
Shaw, R. K. and London, A. L., Laminar Flow Forced Convection in Ducts: a source book for compact heat exchanger
analytical data New York; Academic Press, 1978. (Simple Flow Theory)
Walburn, F.J. and D.J. Schneck. 1976. A Constitutive equation for whole human blood. Biorheology 13(3):201-10.
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73
WORKS CONSULTED
de Waele, A. 1923. Oil Color Chem. Assoc. J. 6:33-38.
Giersiepen M., L. J. Wurzinger, R. Opitz, and H. Reul. 1990. Estimation of shear stress-related blood damage in
heart valve prostheses - in vitro comparison of 24 aortic valves. Int J Artif Organs. 13(5):300-306.
Ostwald, W. Kolloid-Zeitschrift. 1925. Berlin: Springer/Steinkopff. pp. 26, 99-117.
Veijola, T., H. Kuisma, and J. Lahdenpera. 1995. Equivalent circuit model of the squeeze gas film in a silicon
accelerometer. Sensors and Actuators A 48:239-248.
Heat Transfer Module
Introduction
The Heat Transfer module performs heat transfer analysis and is an integral part of the CFD-ACE-SOLVER. Use the
Heat Transfer Module for all situations where heat transfer processes may have a significant impact on the final
solution. Activating the Heat Transfer Module implies the solution of the total enthalpy form of the energy
equation.
Many types of heat transfer analysis can be performed with the Heat Transfer Module, from basic
conduction/convection to complex radiation modeling (with the use of the companion Radiation Module discussed
in Radiation Module). Heat transfer analysis can be performed in stand-alone mode (pure heat transfer analysis) or
coupled with other modules (such as the Flow, Mixing, Stress Modules, etc.) for a multi-physics simulation. This
section includes the following topics:
Applications
Features
Limitations
Theory
Implementation
Examples
References
Applications
CFD-ACE+ can simulate many types of heat transfer problems. The simplest are pure heat conduction problems
(i.e., heat conduction through solids). More advanced applications will add the simulation of flow or mixing
phenomena, and the most advanced will add higher physical models such as radiation and finite element stress
solution. The Heat Transfer Module solves for the energy in the system and can be used to produce the
temperature field and energy transfer characteristics of the model.
74
THERMAL FIELD CALCULATIONS
The Heat Transfer Module is often used to determine the thermal field within a given geometry. Use CFD-ACE+ to
predict the temperature field for comfort analysis or to determine if the materials can survive the temperature
environment.
HEAT TRANSFER CALCULATIONS
The Heat Transfer Module solves the energy (total enthalpy) equation, and can be used to determine the heat
transfer characteristics of the system. CFD-ACE+ can determine the heat transfer rate through any boundary
(internal or external) of the model. Heat transfer rate calculations help determine heating or cooling requirements.
PURE CONDUCTION PROBLEMS
The simplest heat transfer analysis problems are pure conduction problems. In these cases there is no fluid flow
and all of the volume conditions are solids. CFD-ACE+ can handle these problems with ease and can simulate cases
with multiple solids with different properties.
CONJUGATE HEAT TRANSFER PROBLEMS
In many engineering problems, the flow domain consists of internal solids such as baffles, tubes, fins, or vanes.
Thermal energy transport can occur across solid-fluid interfaces. In such cases, the fluxes on the solid and the fluid
sides must match at the interface. This is the correct conservative way to solve the energy equation, and is called
Conjugate Heat Transfer (CHT) analysis. Examples include cooling jacket flows, heat exchanger analysis, and ice-
melting (defrosting) on windshields.
NATURAL CONVECTION PROBLEMS
The Heat Transfer Module (in conjunction with the Flow Module) can be used to solve natural convection
problems. These flows are seen in many applications, such as free convective cooling problems, and cooling
towers.
MULTI-PHYSICS APPLICATIONS
The Heat Transfer Module can be used with (and is required by) many of the other modules in CFD-ACE+ to
perform multi-physics analyses. Some of the more commonly added modules are given in the list below. Examples
of these types of applications are described in each modules section.
Flow (with or without Turbulence)
Radiation
Mixing (with or without gas-phase and surface reactions)
Spray (with or without evaporation)
Stress
Plasma
Electrophysics
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75
Features
The Heat Transfer Module has the following built in features:
The ability to model ice melting problems
The ability to model solidification problems
The ability to model moving (translating or rotating) solids (without grid motion)
A special boundary condition to simulate a heat source adjacent to a wall
Feature Description
Ice Melting
The Ice Melting feature simulates the heat transfer requirements for the phase change of a
material from a solid state to a liquid state. The solver, however, will not allow the material
to flow after it has melted. This feature has been used extensively to simulate the transient
defrosting process of automobile windshields.
Solidification
The Solidification feature simulates the heat transfer in phase change during the
solidification process. Coupled with the flow module, this feature also allows you to simulate
the mush flow in the mushy zone. Two options are provided to describe the solidification
process: isothermal and mushy.
Moving Solids
The Moving Solids feature simulates the heat transfer convection in a rotating or translating
solid without the need for implicit grid motion. A volume condition can be selected to be
moving so that the heat flow due to the motion of the solid can be captured. This feature has
been used, for instance, to simulate the heating of translating parts in an oven, and the
cooling of automotive disk brake rotors.
Wall Heat Sources
The Wall Heat Source feature is an additional heat source/sink that can be applied to the
cells adjacent to wall boundary conditions. This allows the wall to be held to a fixed
temperature, or heat flux, for instance while the adjacent cells are supplied with heat by
other means (such as a thin (sub grid scale) strip heater or laser power deposition).
The wall, apart from being held at fixed temperature or heat flux, can also be held as
adiabatic, external heat (convect), external heat (radiate), or external heat (both). Therefore,
all the options under the Heat boundary conditions are applicable whenever you turn on the
Wall Heat Source. See Boundary Conditions-Walls for details.
Limitations
The following limitations apply when using the Heat Transfer module:
When performing Ice Melting simulations, the solid known as ice is allowed to melt but is not allowed to
flow after it has been melted.
Thin wall and parallel are not supported.
Total heat source feature cannot be used in parallel runs, use volumetric heat sources instead.
Arbitrary Interface on a conjugate wall is not recommended.

76
Heat Transfer Theory
This section describes the Energy Conservation Equation, which is the main equation that is discretized and solved
in the Heat Transfer Module in the CFD-ACE+ Solver. The individual terms in this equation and how they represent
different physical phenomena are explained and discussed, and the formulations and calculation procedures used
to evaluate these terms when this equation is solved in conjunction with the governing equations of other
modules in the CFD-ACE+ Solver are outlined. The specific numerical methods used to solve this equation are not
discussed in this section but are instead detailed in the Numerical Methods section of the CFD-ACE+ User Manual.
All energy generation, consumption, conversion, or transport processes, including all heat transfer processes, are
governed by the Energy Conservation Equation. The Energy Conservation Equation must, therefore, be solved to
model pure energy conversion or pure heat transfer processes, and it must also be solved to model other
phenomena or processes (such as chemical reaction, phase change, or compressible flow) in which the energy
conversion or transport processes, even if they are not of direct interest in themselves, cannot be decoupled from
the other processes of primary interest.
The Energy Conservation Equation can be expressed in many equivalent forms. The specific form adopted in the
Heat Transfer Module in CFD-ACE+ Solver is the so-called total enthalpy form [1], which can be written in
differential form as follows

(1)
where denotes the density, H denotes the stagnation or total enthalpy, t denotes the time, denotes the
velocity vector, k
eff
denotes the effective thermal conductivity (including the laminar and, if applicable, also the
turbulent contribution), T denotes the temperature, p denotes the pressure, denotes the viscous stress tensor
(which explicitly excludes the pressure contribution), denotes the body force vector from force source or force
contribution i, and denotes the energy contribution from energy source i. The total (or stagnation) enthalpy, H,
is related to other thermodynamic properties via the following defining relation

(2)
in which e denotes the static internal energy, p and denote, respectively, the pressure and the density, and u, v,
and w denote, respectively, the components of the velocity vector in the x, y, and z coordinate directions.
The first term in equation 1 represents the rate of accumulation of total enthalpy (which includes the rate of
accumulation of total internal energy, E, where , and the rate of increase of pressure
taken together as a sum). The second term in the equation reflects the convective transport of enthalpy, and this
includes the net rate of outflow of total internal energy as well as the rate of work by pressure done on the
surroundings (and not by the surroundings). The first term on the right-hand side of the equation represents the
rate at which thermal energy is transported from the surroundings via the mechanism of conduction, as given by
Fouriers Law of Heat Transfer. The second term on the right-hand side represents the rate of increase in pressure.
This term appears in the enthalpy form of the energy equation to cancel out the addition of the (non-conserved)
pressure in the time derivative in the first term on the left-hand side of the equation. The third term on the right-
hand side represents the rate of work done by the viscous stress. The fourth term on the right-hand side
represents the rate at which work is done by the body forces from all such body force contributions from all
modules that are active in a simulation. The fifth term on the right-hand side of the equation represents all energy
sources that are not explicitly included in the other terms in the equation. It should be noted in the above that
sources are mentioned in the generic sense, so that a source refers to both a source and a sink.
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77
The third term on the right-hand side of the equation, which represents the rate at which work is done by the
viscous stress forces can in turn be divided into two terms, as follows:

(3)
The first term on the right-hand side of the above equation represents the rate at which useful work is being
done by the viscous stresses. This useful work can result in an increase in the kinetic energy, an increase in the
potential energy, or in any other (potentially reversible) form of energy. The second term on the right-hand side of
the above equation represents the rate at which viscous stresses do work to deform the fluid element. Other than
for fluids with elasticity or other means of mechanical energy storage from shear deformation, the work done in
this manner results in the irreversible conversion of work into thermal energy, and this term is known as the
viscous dissipation term.
The body forces appearing in the fourth term on the right-hand side of equation 1 may come from any number of
sources, including the gravity force, electromagnetic forces, and forces from reduced models such as the fan model
and the Boussinesq model, and even the required inertial forces in non-inertial references frames.
The energy sources in the fifth term on the right-hand side include all sources of energy that are generated or
calculated in other modules that are active with the Heat-Transfer Module. Most notably, these sources include
the energy contributions from all radiation phenomena, and this treatment is adopted here because the radiative
transport equation in the CFD-ACE+ Solver is solved in separate modules that are distinct from the Heat Transfer
Module. These energy sources also include sources from chemical reaction, phase change, spray-fluid interactions,
and electric and magnetic phenomena that generate or absorb energy. These energy sources also include sources
that are added indirectly via any momentum or mass sources.
As mentioned previously, k
eff
in the first term on the right-hand side of equation 1 denotes the effective
conductivity, which for computations involving the turbulence module includes the turbulent conductivity as well
as the laminar conductivity. The specific formula used to compute k
eff
when any turbulence model is active is as
follows

(4)
where k
l
denotes the laminar or molecular conductivity, and where the second term denotes the turbulent
conductivity, with the turbulent viscosity and specific heat capacity at constant pressure in the numerator, and the
turbulent Prandtl Number in the denominator. For purely laminar flows, the second term is set to zero.
For flows with multiple species or multiple fluids, the terms H and denote averages over the species or the
fluids involved. In particular, for multiple species, we have the relation

(5)
where
i
denotes the partial density of species i, and where H
i
denotes the total enthalpy for species i, that is,

(6)
where e
i
is the internal energy of species i, where p
i
is the partial pressure of species i, where
i
is the partial
density of species i, and where u
i
,v
i
, w
i
are the velocity components of species i in the x, y, and z coordinate
78
directions, respectively, and where nSpecies is the total number of species in the mixture. The velocity for each
species, includes the convective contribution as well as the diffusive contribution if the latter is non-zero, that
is,

(7)
where and are the contributions to the velocity of species i from the bulk convection and from the diffusion
(which includes concentration-driven and temperature-driven diffusion, that is, the diffusive velocity for species i is
given by the relation

(8)
where and are, respectively, the concentration-driven and temperature-driven diffusive fluxes, as given,
respectively, in equations 4-71 and 4-73.
Similarly, we have the following relation for the second term on the left-hand side of equation 1 for multi-species
mixtures

(9)
where all terms are as defined previously.
For the VOF Module, where the two fluids (fluids 1 and 2) have the same pressure, temperature, and velocity, the
specific form of the averaging for the terms H and of equation 1 takes the following forms:

(10)
where
1
and
2
denote the densities of fluids 1 and 2, respectively, where H
1
and H
2
denote the total enthalpies
of fluids 1 and 2, respectively, and F is the volume fraction (which is by convention the ratio of the volume of fluid
2 to the sum of the volumes of fluids 1 and 2).
For the Two-Fluid (or Eulerian-Eulerian Two-Phase Flow) Module, where fluids 1 and 2 have the same pressure, but
not necessarily the same temperature nor the same velocity, the specific form of the averaging for the terms H
and of equation 1 takes the following forms

(11)
where
1
and
2
denote the densities of fluids 1 and 2, respectively, where H
1
and H
2
denote the total enthalpies
of fluids 1 and 2, respectively, and where
1
and
2
denote the phasic fractions of fluids 1 and 2, respectively.

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79
Implementation
This section describes how to set up a model for simulation using the Heat Transfer Module of the CFD-ACE-Solver.
The Heat Transfer Implementation section includes:
Model Setup and Solutions - describes the Heat Module related inputs to the CFD-ACE-Solver.
Post Processing - provides tips on what to look for in the solution output.
You can apply the Heat Transfer Module to any geometric system (3D, 2D planar, or 2D axisymmetric). All grid cell
types are supported (quad, tri, hex, tet, prism, poly).
The general grid generation concerns apply, for example, ensure that the grid density is sufficient to resolve
thermal gradients, minimize skewness in the grid system, and locate computational boundaries in areas where
If you have regions in the geometry that have heat sources applied, or are moving solids or ice melting regions,
then the regions where they exist must be separate volume conditions. Using CFD-GEOM terminology, in a
structured grid, these will be separate structured blocks in 3D or faces in 2D. In an unstructured grid, the regions
must be defined as separate unstructured domains in 3D or loops in 2D. This will help assign these regions as heat
sources, ice melting, or moving solids.
MODEL SETUP AND SOLUTION
CFD-ACE+ provides the inputs required for the Heat Transfer Module. Model setup and solution requires data for
the following panels:
Problem Type
Model Options
Volume Conditions
Boundary Conditions
Initial Conditions
Solver Control
Output
PROBLEM TYPE
Click the Problem Type [PT] tab to see the Problem Type Panel. See Control Panel-Problem Type for details.
Select Heat Transfer to activate the Heat Transfer Module. The Heat Transfer Module is required for many
simulations and can work in conjunction with most of the other Modules in CFD-ACE+. The only exceptions are the
Cavitation and Free Surface Modules which must be run as isothermal problems.
MODEL OPTIONS
Click the Model Options [MO] tab to see the Model Options Panel. See Control Panel-Model Options for details.
Model Options include the following:
80
Shared tab
There are no settings under the Shared tab that directly affect the Heat Transfer Module.
However, if free convection (buoyancy) flows are to be simulated then activation of the
gravity source term under the Shared tab will be necessary. See Control Panel-Model Options
for details about this option.
If you want to run a simulation using Chimera, simply activate the Chimera option then make
the appropriate Chimera settings in the VC and BC tabs. For more information on the Chimera
Grid option, please check the Chimera Grid Methodology chapter.
Heat tab
includes model options for melting ice, solidification, and moving a solid.

Model Options Panel in Heat Transfer Settings Mode

Ice Melting - Select Ice Melting to activate the ice-melting module. It is designed to compute
the defrosting process for ice-build up on automobile windshields. The ice melting properties
need to be provided as volume conditions and are described in Volume Conditions-Ice Melting
Properties.

Solidification Select Solidification to activate the solidification module that is designed to
compute the solidification process and the phase change process. The solidification properties
need to be provided as volume conditions and are described in Volume Conditions-
Solidification Properties.

Moving Solid - Select Moving Solid to compute the convective terms in solids in the energy
equation. Characteristics about the moving solids need to be provided as volume conditions
and are described in Volume Conditions-Moving Solid Properties).

VOLUME CONDITIONS
Click the Volume Conditions [VC] tab to see the Volume Condition Panel. See Control Panel-Volume Conditions for
details. Before any property values can be assigned, a volume condition entity must be made active by picking a
valid entity from either the Viewer Window or the VC Explorer.
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81
General heat sources can be specified by changing the volume condition setting mode to Heat. For additional
information, see Numerical Methods-Discretization-Direct Specification of Source Terms, User Subroutines-User
Defined Source Terms, and Solidification-Definition of Source Terms. With the volume condition setting mode set
to Properties, select any volume conditions and ensure that the volume condition type is set to either Fluid or
Solid.
There are two volume condition properties required by the Heat Transfer Module: specific heat and thermal
conductivity.
If the Ice Melting feature has been activated, then inputs for the properties of the ice are required for solid volume
conditions.
The methods used to evaluate the specific heat and conductivity properties and the required inputs are given in
the table, Specific Heat Evaluation Methods and Required Inputs, and the following table, Conductivity Evaluation
Methods and Required Inputs.
Specific Heat Thermal Conductivity
Constant Constant
Polynomial in T Prandtl Number
Piecewise Linear in T Polynomial in T
Mix JANNAF Method Piecewise Linear in T
Mix Polynomial in T Mix Kinetic Theory
Mix Piecewise Linear in T Mix Piecewise Linear in T
User Subroutine (UCPH_FROM_T) Mix Polynomial in T
User Subroutine (UCOND)
SPECIFIC HEAT
CONSTANT
The constant options allows for the specification of the specific heat. This option is appropriate when the specific
heat of the material does not depend on any other quantity, such as temperature.
Required Module(s) Heat
Required Input(s) Specific Heat in J/kg-K
POLYNOMIAL IN T
This option will calculate the specific heat as a function of temperature using a polynomial of the form:

82
The temperature and the corresponding specific heat at that temperature must be input, which the CFD-ACE-
SOLVER will take and use to interpolate between values to set the specific heat. The interpolation is done as
follows:

where n is the index for the table of inputs and runs from 1 to number of data pairs.
Required Input(s) Data pairs of Temperature and Specific Heat
MIX JANNAF METHOD
The mix JANNAF method is curve fits for calculating the specific heat and enthalpy of the following form

The coefficients are obtained from curve fits of experimental data.
Required Module(s) Heat, Chemistry
Required Input(s) JANNAF coefficients, Lower temperature limit, Break point temperature, and Upper
temperature limit
MIX POLYNOMIAL IN T
The specific heat of the mixture is evaluated as

where

Required Input(s) Polynomial coefficients
The temperature and the corresponding specific heat at that temperature must be input for each species, which
the CFD-ACE-SOLVER will take and use to interpolate between values to set the specific heat. The interpolation is
done as follows:

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83
where n is the index for the table of inputs and runs from 1 to number of data pairs. The specific heat for each
species is calculated and the mixture specific heat is then evaluated as:

USER SUBROUTINE (UCPH_FROM_T)
This option is available for implementing a user defined evaluation for specific heat if the option is not available
through CFD-ACE-GUI. The user subroutine required for setting the specific heat is UCPH_FROM_T. For more
information on user defined volume condition (property) routines, please refer to the volume condition routine
section of the User Subroutines chapter.
THERMAL CONDUCTIVITY
CONSTANT
The constant options allows for the specification of the thermal conductivity. This option is appropriate when the
thermal conductivity of the material does not depend on any other quantity, such as temperature.
Required Input(s) Thermal Conductivity in W/m-K
PRANDTL NUMBER
This option allows for the specification of the Prandtl number, which CFD-ACE-SOLVER will then use to calculate
the thermal conductivity. The thermal conductivity is then calculated as:

Required Input(s) Prandtl number
POLYNOMIAL IN T
This option will calculate the thermal conductivity as a function of temperature using a polynomial of the form:

84
The temperature and the corresponding thermal conductivity at that temperature must be input, which the CFD-
ACE-SOLVER will take and use to interpolate between values to set the thermal conductivity. The interpolation is
done as follows:

where n is the index for the table of inputs and runs from 1 to number of data pairs.
Required Input(s) Data pairs of Temperature and Thermal Conductivity
MIX KINETIC THEORY
[1]

The Mix Kinetic Theory option uses the kinetic theory of gases to calculate the thermal conductivity of the gas or
mixture of gases. For a pure monatomic gas, the thermal conductivity using the Modified Eucken Model is defined
as

where
k
i
= thermal conductivity of species i
i
= dynamic viscosity of species i
C
p,i
= specific heat of species i
R = gas constant
MW
i
To calculate the mixture thermal conductivity using kinetic theory, the following equation is used

where
x
i
,x
j
= molar fraction of species i and species j
k
i

= viscosity of species i
ij
= dimensionless quantity
and
ij
is given by:

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85

Required Input(s) Molecular Weight of each species, Characteristic Energy, and Collision Diameter.
The latter two inputs are used to calculate Mix Kinetic Theory viscosity. These
quantities must be input into the Database Manager for each species.
The temperature and the corresponding thermal conductivity at that temperature must be input for each species,
which the CFD-ACE-SOLVER will take and use to interpolate between values to set the thermal conductivity. The
interpolation is done as follows

where n is the index for the table of inputs and runs from 1 to number of data pairs. The thermal conductivity for
each species is calculated and the mixture thermal conductivity is then evaluated as follows:

MIX POLYNOMIAL IN T
The thermal conductivity of the mixture is evaluated as

where

Required Input(s) Polynomial coefficients
USER SUBROUTINE (UCOND)
This option is available for implementing a user defined evaluation for thermal conductivity if the option is not
available through CFD-ACE-GUI. The user subroutine required for setting the specific heat is UCOND. For more
information on user defined volume condition (property) routines, please refer to the volume condition routine
section of the User Subroutines chapter.
86
ICE MELTING PROPERTIES
If you have activated the Ice Melting feature, you will be able to set phase change properties for any solid type of
volume condition. The default method is No Melting which means that the selected volume condition will not
undergo a phase change calculation. If you change the evaluation method to Constant, you will be required to
input the latent heat of fusion, melting temperature, and initial temperature. The solver will account for the
energy required for the phase change process.
SOLIDIFICATION PROPERTIES
If you have activated the Solidification feature you will be able to set phase change properties for any fluid type of
volume condition. The default setting is No Solidification which means that the selected volume condition will not
undergo a phase change calculation. If the Isothermal option is selected, you will be required to input the latent
heat and solidification temperature.
If you choose the Mushy option, you must enter latent heat, melting temperature (T
Low
) and solidification
temperature (T
High
). The solver will account for the energy required for the phase change process. See Solidification
Module-Solidification Process for details on the phase change process.
MOVING SOLID PROPERTIES
If you have activated the Moving Solid feature, you can set the moving solid parameters for each solid type of
volume condition.
Set moving solid parameters
1. Set the volume condition setting mode to Heat.
2. Pick the volume conditions in the model that are of solid type.
3. Activate Moving Solid for the selected volume conditions.
4. Select a solid motion evaluation method (translation or rotation).
5. Specify the velocity (for translating solids) or rotation vector and center of rotation (for rotating solids).
BOUNDARY CONDITIONS
The Heat Transfer Module is fully supported by the Cyclic, Thin Wall, and Arbitrary Interface boundary conditions.
(See Cyclic Boundary Conditions, Thin-Wall Boundary Conditions, or Arbitrary Interface Boundary Conditions for
details).
The boundary conditions for the Heat Transfer Module are located under the Heat tab and can be reached when
the boundary condition setting mode is set to General. Each boundary condition is assigned a type (e.g., Inlet,
Outlet, Wall, etc.). This section describes the implementation of each type with respect to the Flow Module. The
Boundary Conditions section includes:
Inlets/Outlets
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87
Walls/Rotating Walls
Symmetry
Interfaces
Thin Walls
Cyclic
INLETS/OUTLETS
INLETS
There are no Heat Transfer Module related settings available for inlet boundary conditions, temperature at the
inlet is specified under the Flow tab. See Inlets in Flow module for more information.
OUTLETS
There are no Heat Transfer Module related settings available for outlet boundary conditions, temperature at the
outlet is specified under the Flow tab. See Outlets in the Flow Module for more information. The specified outlet
temperature will only be used in the case where there is inflow through the outlet boundary.
WALLS/ROTATING WALLS
There are two types of wall boundary conditions available for the Heat Transfer Module: the boundary condition
itself (i.e., the computational boundary) and the ability to add a heat source to the cells adjacent to the wall
boundary condition
For the wall boundary condition, the Heat Transfer Module needs to know how to set the heat flux for each cell
face on the boundary condition patch. There are various ways to specify the information and the following six
methods (known as Heat Subtypes) are available when you click the Heat tab, and select one of the following from
the Heat Subtype pull-down menu.
ADIABATIC OPTION
The wall Adiabatic subtype sets the heat flux to zero. The wall temperature is allowed to float and will be
calculated by the solver.
ISOTHERMAL OPTION
The wall Isothermal subtype enables you to set the wall temperature (T
w
) to a specified value. The heat flux, q
w
,
needed to maintain that value will be calculated by the solver as:

(2-3)
where:
k = fluid or solid conductivity
T
c
= cell center temperature
dx = distance from the wall to the cell center
88
HEAT FLUX OPTION
The wall Heat Flux subtype enables you to fix the wall heat flux to a specified value. The wall temperature is
allowed to float and will be calculated by CFD-ACE-SOLVER. When you select the Heat Flux subtype, the following
panel appears and prompts you to select additional features:

Heat Flux subtype panel
Option Description
Constant specify a constant heat flux (W/m2) at this boundary
Profile X input heat flux (W/m2) as a profile of X (m)
Profile Y input heat flux (W/m2) as a profile of Y (m)
Profile Z input heat flux (W/m2) as a profile of Z (m)
Profile 2D input heat flux (W/m2) as a profile in a 2D plane
Profile in time input heat flux (W/m2) as a profile in time (s)
Profile from file
input heat flux (W/m2) from an outside file (file name is required and the default path is
current directory). The format of profile BC file can be found in Appendix A CFD-ACE+ Files.
Parametric input heat flux (W/m2) as function of X, Y, Z, and T(time, s).
User Sub(ubound) heat flux (W/m2) as specified by user subroutine.
EXTERNAL HEAT TRANSFER (BY CONVECTION) OPTION
The wall External Heat Transfer (Convect) subtype simulates heat transfer to/from the external environment (i.e.,
the area outside of the computational grid system) by convection. This subtype fixes neither the wall temperature
or heat flux. Instead, the heat transfer at the wall is calculated as

(2-4)
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89
where:
h
c
= external heat transfer coefficient
T
ext
= external temperature
The wall temperature (T
w
) is determined by balancing the external and internal heat flux and solving for the wall
temperature.
EXTERNAL HEAT TRANSFER (BY RADIATION) OPTION
The wall External Heat Transfer (Radiate) subtype simulates heat transfer to/from the external environment (i.e.,
the area outside of the computational grid system) by radiation. This subtype fixes neither the wall temperature or
heat flux. Instead, the heat transfer at the wall is calculated as

(2-5)
where:
= Stefan-Boltzmann constant (5.6696E-8 W/m
2
-K
4
)
e
= external emissivity coefficient
T
= temperature of the radiation source or sink

w
) is determined by balancing the external and internal heat flux and
solving for the wall temperature.
EXTERNAL HEAT TRANSFER (BY CONVECTION AND RADIATION) OPTION
The wall External Heat Transfer (Both) subtype combines the convection and radiation subtypes so that the heat
transfer at the wall is calculated as:

(2-6)
w
) is determined by balancing the external and internal heat flux and solving for the wall
temperature.
SOLID CELL AT WALL
The Solid Cell at Wall option provides a simple treatment on the heat transfer in the external solid wall (no mesh is
required in the wall).
The heat transfer between the wall and fluid cell is

(2-7)
where:
T
w
= wall temperature
T
c
= temperature at the cell center
h
f
= fluid-side local heat transfer coefficient
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Heat transfer from the solid cell to the fluid cell (no heat transfer from neighboring solid cells)

(2-8)
where:
T
s
= temperature of the solid cell
k
s
= thermal conductivity of solid
d
n
= thickness of the solid border
In the figure on the left, ic1 and ic2 are two cells neighboring an external wall boundary. Solid cells are added in
the figure on the right..

Wall Boundary - No Solid Cell Wall Boundary - With Solid Cell
For fixed flux and adiabatic wall boundary conditions:

(2-9)
With isothermal wall, T
s
, fixed then:

(2-9a)
High thermal conductivity in the solid will promote the heat conduction between the local boundary cell and its
neighboring cells. The promotion effect can be included in the calculation of face conductivity.
Without solid cell, the face conductivity (between ic1 and ic2)

(2-10)
with solid cell

(2-11)
where:
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91
A
s
= face area between two neighboring solid cells
A
f
= face area between neighboring fluid cells
k = conductivity
F = weight function
We recommend that this model be applied on smooth surfaces.
WALL HEAT SOURCE
When checked, this option enables you to have a heat source imposed on the cells adjacent to any wall boundary
condition. Wall sources specify additional sources of heat in cells adjacent to wall boundary conditions while still
maintaining the wall boundary condition as specified above (e.g., isothermal, adiabatic, etc.). Upon activating the
Wall Heat Source option, you will be prompted to enter the per unit area heat source (W/m
2
) to be applied to all of
the cells adjacent to the active wall boundary condition. This effectively adds a volumetric heat source to those
cells. The total amount of heat added to each cell (W) will be the per unit area heat source value specified (W/m
2
)
multiplied by the area of the cells boundary face (m
2
). Wall heat sources are not boundary conditions. They are
additional conditions that are imposed at the wall and their value must be known prior to the calculation.
SYMMETRY
The symmetry boundary condition is a zero-gradient condition. Heat Transfer is not allowed to cross the symmetry
boundary condition so it effectively behaves as an adiabatic wall. No values need to be specified for symmetry
boundary conditions.
INTERFACES
The interface boundary condition is used to allow two computational regions to communicate information. If the
interface boundary condition is used to separate two solid regions, or to separate a solid and fluid region then a
Wall Heat Source may be added. Interfaces that exist between two fluid regions cannot be used for Wall Source
specification.
Interface boundary conditions can be converted to Thin Walls (see Thin-Wall Boundary Conditions). See Arbitrary
Interface Boundary Conditions for information on other ways for computational domains to communicate.
THIN WALLS
The Thin Wall boundary condition is fully supported by the Heat Transfer Module. You may optionally choose to
activate the Thermal Gap Model feature which reduces the heat transfer across the thin wall. (See Thin-Wall
Boundary Conditions for instructions on how to setup a Thin Wall boundary condition.
There are two Heat Transfer Module related settings available for a thin wall boundary condition: thickness, and
conductivity. Both of these settings can be found under the Heat Transfer (Heat) tab when the thin wall has been
selected.
The thickness and conductivity settings enable you to impose a heat transfer resistance which causes a
temperature jump to be calculated across the thin wall. See Thin-Wall Boundary Conditions for details on how to
set these values.
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You may choose to activate the Wall Source feature which adds a heat source to the cells adjacent to each side of
the thin wall boundary condition. The wall source feature is described in detail in Walls and its application to thin
walls is described in Thin-Wall Boundary Conditions.
CYCLIC
The Cyclic boundary condition is fully supported by the Heat Transfer Module. See Cyclic Boundary Conditions for
instructions on how to setup a Cyclic boundary condition. There are no Heat Transfer Module related settings for
the Cyclic boundary condition

INITIAL CONDITIONS
Click the Initial Conditions [IC] tab to see the Initial Condition Panel. See Control Panel-Initial Conditions for details.
constant values are specified then you must provide initial values for the Heat Transfer Module. The only value
that needs to be specified is temperature (T).
Although the Initial Condition values do not affect the final solution, you should specify reasonable values so that
the solution does not have convergence problems at start-up.

INTRODUCTION
Click the Solver Control [SC] tab to see the Solver Control Panel. See Control Panel-Solver Control for details. The
Solver Control panel provides access to the settings that control the numerical aspects of the CFD-ACE-Solver and
output options. The Heat Transfer Module-Solver Control section includes:
Spatial Differencing Scheme
Solver Selection
Relaxation Parameters
Variable Limits
Advanced Setting
SPATIAL DIFFERENCING SCHEME
Under the Spatial Differencing tab you can select the differencing method to be used for the convective terms in
the equations. Activating the Heat Transfer Module enables you to set parameters for enthalpy calculations. The
default method is first order Upwind. See Control Panel-Spatial Differencing Scheme for details on the different
differencing schemes. See Numerical Methods for numerical details of the differencing schemes.
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93
SOLVER SELECTION
Under the Solvers tab, select the linear equation solver to be used for each set of equations. Activating the Heat
Transfer Module enables you to set parameters for enthalpy calculations. The default linear equation solver is the
conjugate gradient squared + preconditioning (CGS+Pre) solver with 50 sweeps. The default convergence criteria is
0.0001. See Control Panel-Solver Controls for more information on the different linear equation solvers available.
Also see Linear Equation Solvers for numerical details of the linear equation solvers.
RELAXATION PARAMETERS
Under the Relaxation tab, select the amount of under relaxation to be applied for each of the dependent (solved)
and auxiliary variables used for the energy equation. Activating the Heat Transfer Module enables you to set
parameters for the dependent variable enthalpy, as well as the auxiliary variable, temperature. See Control Panel-
Under Relaxation Parameters for details on setting the under relaxation values. See Numerical Methods-Under
Relaxation for numerical details of how under-relaxation is applied.
The enthalpy equation uses an inertial under relaxation scheme and the default value is 0.2. Increasing this value
applies more under relaxation and therefore adds stability to the solution at the cost of slower convergence.
The calculations for temperature use a linear under relaxation scheme and the default values are 1.0. Decreasing
this value applies more under relaxation and therefore adds stability to the solution at the cost of slower
convergence.
have to be changed, usually by increasing the amount of under-relaxation that is applied. If the heat transfer
problem is fairly simple, then the inertial factor for enthalpy can often be reduced to allow faster convergence.
There are no general rules for these settings and only past experience can be a guide.
VARIABLE LIMITS
The Limits Tab enables you to set minimum and maximum variable values. CFD-ACE+ will ensure that the value of
the variable will always remain within these limits by clamping the value. Activating the Heat Transfer Module
enables you to set limits for enthalpy and temperature variables. See Control Panel-Variable Limits for details on
how limits are applied.
ADVANCED SETTINGS
In CFD-ACE+, by default, inertial under-relaxation of dependent variables is used to constrain the change in the
variable from one iteration to the next in order to prevent divergence of the solution procedure.
You can switch the default inertial relaxation method to the CFL based relaxation method by going to the Solver
Control panel's Advanced tab and checking the appropriate check boxes for each module.
The CFL based relaxation method is not available for all modules.
The relaxation factor defined in SC > Relax is used as the CFL multiplier. A general rule would be the inverse value
of usual inertial relaxation factor.
Effect of Value:
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5 = Default Value
Viscous Dissipation - heating due to viscous work by the fluid, i.e. friction heating.

OUTPUT OPTIONS
The output desired from the Heat Module can be specified under the Out (Output) tab in the ACE+ GUI. In terms of
type and usage, the data that can be output from the Heat Module falls into five different categories: (i) restart
data; (ii) graphical solution data; (iii) summary data; (iv) monitor-point or monitor-plane data; and (v) user-
specified data. Restart data and graphical solution data are usually output in non-readable formats to the DTF file
or to other binary-data files. Summary and monitor-point or monitor-plane data are usually output in ASCII format
to regular text files, possibly including the modelname.out file. User-specified data is defined and controlled via the
user-subroutine facility, and can be output either to the DTF file or other binary-data files or to regular text files.
OUTPUT CONTROL
For a steady state simulation, the user can choose from one of two options to determine when the solution data
from the simulation (in graphical form) will be written to the DTF file. With the End of Simulation option, the
solution data will be written to the DTF file only once, and that is when the maximum number of iterations has
been reached or when the specified convergence criteria have been satisfied. With the Specified Interval option,
the solution data will be written at specified intervals during the solution process, and the user has the option of
creating a unique file for every output cycle or of re-saving the solution data to the same DTF file, modelname.DTF.
If the user chooses the latter option, the latest solution to be output over-writes any previously saved solutions, so
there will be at most one solution available throughout the simulation. If the user chooses to have the solution
data written to unique files, these unique files will be named as in the following
example: modelname_steady.0000025.DTF, where the number 25 in this example refers to the iteration number
after which the solution has been written to that file.
For transient simulations, the user can have results written out in accordance with a specified time-step interval
(that is, once every fixed number of time-steps) or in accordance with a specified integration-time interval (that is,
once every fixed integration time period). With both choices, the results will be written to different DTF files
numbered in accordance with the time-step number.
SUMMARY OUTPUT
Under the Summaries section of the Out tab, the user can activate the output of the Energy Flow Rate Summary by
clicking the check-box labeled Energy Balance Summary." The Energy Flow Rate Summary data is output in text
format to a file named modelname.ENGSUM and the data is given there in terms of the following fields:
BOUNDARY-BY-BOUNDARY HEAT TRANSFER SUMMARY

Name The name of the boundary.
ID The Surface ID value associated with the boundary.
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95
Type The boundary type, such as Wall," Inlet," Outlet," and Interface.
Area The surface area of the boundary.
COND_IN This denotes the net conduction heat flow into the computational domain (from the
surroundings / exterior of the domain) through the boundary surface. If the net conduction heat
flow on the boundary surface is out of the computational domain, then this quantity is set to
zero. See the COND_OUT entry below for the specific way in which the COND_IN quantity is
calculated.
COND_OUT This denotes the net conduction heat flow out of the computational domain (to the
surroundings / exterior of the domain) through the boundary surface. If the net conduction heat
flow on the boundary surface is into the computational domain, then this quantity is set to zero.
The following formula is used to calculate the values of both the COND_IN and COND_OUT
quantities:

where Cond is the conduction heat transport quantity that is assigned to either COND_IN or
COND_OUT for the boundary surface, k
f
is the conductivity on cell face f of the boundary
surface, T
f
is the temperature gradient across cell face f of the boundary surface, S
f
is the
surface area of cell face f of the boundary surface, is the outward-pointing unit normal of
the cell face f of the boundary surface, and summation is carried out from cell face 1 to cell
face N
bf
of the boundary surface, where N
bf
is the total number of cell faces in the boundary
surface. It can be seen from the above formula that the quantity within the absolute value sign
is the negative of the discrete integral of the heat flux over the boundary surface.
When the summation within the absolute value operator above for a particular boundary
surface is found to be positive, the quantity Cond is assigned to the COND_IN variable and
shown in the COND_IN column in the heat summary table, while the COND_OUT variable is set
to zero. When the summation within the absolute value sign is found to be negative, the
absolute value (that is, the quantity Cond as given above) is assigned to the COND_OUT variable
and listed in the COND_OUT column in the heat summary while the COND_IN variable is set to
zero.
Thus, in all cases, the conduction heat flow on a boundary surface is printed out as a positive
value. Note that some boundary surfaces may have cell faces with a positive heat transfer and
others with a negative heat transfer, but only the sum of these heat transfers is considered in
determining whether a whole boundary surface is classified as a COND_IN or COND_OUT
surface.
Note also that the COND_IN and COND_OUT values that are calculated as described above do
not accord with the regular engineering convention in which the heat flux is calculated
according to whereby heat transfer to the domain would have a negative
value, while heat transfer from the domain would have a positive value. The convention
adopted here is in response to user preferences for the identifications and signs of incoming
and outgoing conduction heat transfers.
CONV_IN This denotes the (signed) net convectively transported heat flow into or out of the
computational domain (from or to the surroundings / exterior of the domain) through the
boundary surface if that boundary surface has a net mass inflow. For a boundary surface that
does not have a net mass inflow, this quantity is set to zero. See the CONV_OUT entry below for
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the specific way in which the CONV_IN quantity is calculated.
CONV_OUT This denotes the (signed) net convectively transported heat flow into or out of the
computational domain (from or to the surroundings / exterior of the domain) through the
boundary surface if that boundary surface has a net mass outflow. For a boundary surface that
does not have a net mass outflow, this quantity is set to zero.
The following formula is used to calculate the values of both the CONV_IN and CONV_OUT
quantities:

where Conv is the convection heat transport quantity that is assigned to either CONV_IN or
CONV_OUT for the boundary surface,
f
is the density on cell face f of the boundary surface,
H
0 f
is the total enthalpy on cell face f of the boundary surface,

is the velocity vector on cell
face f of the boundary surface, S
f
is the surface area of cell face f of the boundary surface,
is the outward-pointing unit normal of the cell face f of the boundary surface, and summation
is carried out from cell face 1 to cell face N
bf
of the boundary surface, where N
bf
is the total
number of cell faces in the boundary surface.
It can be seen from the above formula that Conv is the negative of the discrete integral of the
total enthalpy flux over the boundary surface. It should also be noted here that the actual sign
of the variable Conv depends on whether the total enthalpy is positive or negative (and this is
true for both mass inflow and mass outflow boundaries). In addition, the determination as to
whether a boundary surface will have a CONV_IN or a CONV_OUT assignment is based entirely
on the sign of the net mass flow rate across that boundary, not on the net enthalpy flow rate. It
is thus possible to have inflow boundaries with both positive and negative CONV_IN values and
it is possible to have outflow boundaries with both positive and negative CONV_OUT values.
The situation could also be more complicated with boundaries that have inflow and outflow
portions with variable values of total enthalpy.
RAD_IN This is the radiation heat flux which transports the energy into the domain through the
boundary surface.
RAD_OUT This is the radiation heat flux which transports the energy out of the domain through the
boundary surface.
WALL_SOURCE This denotes the sum of the user specified energy source on the boundary surface and the
energy source due to surface reaction. The value of WALL_SOURCE is positive if the sources add
energy to the computational domain and the value of WALL_SOURCE is negative if the sources
remove energy from the computational domain.
Sum This denotes the summation of all the heat fluxes and sources over a given boundary surface.
The summation is carried out using the convention that the energy added to the computational
domain is positive and the energy removed from the computational domain is negative. The
value of Sum is calculated using the formula given below.
Sum = COND_IN - COND_OUT +Conv + RAD_IN - RAD_OUT + WALL_SOURCE
It can be seen from the above formula that Sum can be thought of as the sum of the energy
transfer to the computational domain by conduction, by convection, by radiation, and by
boundary sources.
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VOLUME-BY-VOLUME HEAT SOURCES SUMMARY
Following are the types of heat sources reported in this summary, as and when applicable:
Volume_Source This reports the data pertaining to a volume heat source in the system, if such a source is
present. Such a heat source can be introduced in the system during the problem set up in the
ACE+ GUI under VC --> VC Setting Mode:Heat.
Transient_Source This term only appears for transient cases. The transient term reports the rate of increase of
the total enthalpy in the volume for the current time step. It is calculated using the formula:

Pressure_Work This is the rate of work done on the fluid per unit volume by pressure forces. It is calculated
using the formula:

Dissipation_Work This term represents the rate of work done by viscous forces. It is calculated using the
formula:

where S is the viscous part of the stress tensor.
Spray_Source This term represents the heat consumed or released from the spray particles or droplets
during their residence in the volume (for transient cases) or the heat values for the particles
or droplets in the volume (for steady cases). This includes both convective and radiative heat
transfer.
Cavi_Source This term represents heat release or generation due to cavitation.
Electronic_Source This term represents the Joule heating in the volume due to the electron flow.
Magnetic_Source This term represents the Induced heating in the volume due to magnetic flow.
Plasma_Source This term includes the Joule heating due to electron flow, the Joule heating due to ion flow,
and the heat release due to ion bombardment on bounding surfaces of the volume.
User_Source This term represents the energy sources and sinks applied via user defined subroutines.
Total_Source This represents the sum of all the sources and sinks in the volume.
For Radiation cases, a Radiation flux summary is printed to the modelname.out file when the Energy Flow Rate
Summary is activated on the Summary sub-tab. This summary reports the radiative heat transfer for all the
boundaries in the model. If the Monte Carlo radiation model is being used, then the patch type, patch
temperature, and the number of rays absorbed are also reported. The following is a description of the various
items reported in this summary:
Name The name of the boundary.
Surface ID The Surface ID value associated with the boundary
Type The boundary type, such as wall, inlet, outlet, or interface.
EMIT The amount of radiative heat being emitted from the boundary.
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ABSORB The amount of radiative heat being absorbed by the boundary.
RAD Net The net radiative heat on the boundary (RAD Net = ABSORB -EMIT).
RAD to SYS* The amount of heat contributed to the system
The Energy Flow Rate Summary written to the output file (modelname.ENGSUM) can be used to determine the
bulk behavior of the solution and to judge the extent of convergence of the simulation. This is because the law of
conservation of energy requires the summation of all energy transfers into and out of the computational domain
to balance with the rate of accumulation of energy in the computational domain (unless heat sources or sinks are
present). Therefore, the extent of imbalance in the transfer and accumulation terms gives an indication of the
extent of convergence of the solution, and any solution in which the balance is not at least within one or two
orders of magnitude relative to the inflow or the outflow rates of energy cannot be considered well converged. By
checking the Monitor Energy Imbalance check box, the imbalance data can be written out to a separate file
MODEL_IQ.MON and viewed in CFD-ACE-PLOTTER.
GRAPHICAL OUTPUT
Under the Graphics tab, you can select which variables to output to the graphics file (modelname.DTF). These
variables will then be available for viewing and analyzing in CFD-VIEW. Activating the Heat Module enables output
of the variables listed in the table:
Heat Transfer Module Graphical Output
Variable Unit
Static Temperature K
Total Temperature K
Static Enthalpy J/kg
Specific Heat J/kg-K
Conductivity W/m-K
Wall Heat Flux W/m
2

Heat Residual -

POST PROCESSING
CFD-VIEW can post-process solutions. When the Heat Transfer Module is invoked, the temperature field is usually
of interest. A list of Heat Module post processing variables is shown in the table below. You can view the
temperature field with surface contours and analyze it using point and line probes.
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Post Processing Variables
Variable Description Unit
COND Conductivity W/m-K
CONDX
X-direction
Conductivity
W/m-K
CONDY
Y-direction
Conductivity
W/m-K
CONDZ
Z-direction
Conductivity
W/m-K
CP Specific Heat J/kg-K
H0 Total Enthalpy m
2
/s
2

T Temperature K
T_TOT Total Temperature K
Wall_Heat_Cond_Flux Wall Heat Flux W/m
2

Wall_Heat_Rad_Flux Wall Radiative flux W/m
2

The heat transfer summary written to the output file (modelname.out) is often used to determine quantitative
results and judge the convergence of the simulation. Due to the law of conservation of energy, the summation of
all heat transfer into and out of the computational domain should be zero (unless heat sources or sinks are
present). In the simulation a summation of exactly zero is almost impossible, but you should see a summation that
is several orders of magnitude below the total heat transfer into the system.

What is the Viscous Dissipation option?
Due to shear stresses in a flowing fluid, one layer of a fluid "rubs against an adjacent layer of fluid. This
friction between adjacent layers of the fluid produces heat; that is, the mechanical energy of the fluid is
degraded into thermal energy. The resulting volumetric heat source is called viscous dissipation.
In most flow problems viscous dissipation heating is not important. However, this heating can produce
considerable temperature rises in systems with large viscosity and large velocity gradients. Examples of
situations where viscous heating must be accounted for include: (i) flow of a lubricant between rapidly moving
parts, (ii) flow of highly viscous fluids in high-speed viscometers, and (iii) flow of air in the boundary layer
during rocket reentry problems.
100
A non-dimensional number called the Brinkman number is a measure of the importance of the viscous
dissipation term. The Brinkman number, Br, is given by the ratio of the viscous heating to the conductive
heating.

where:
= fluid velocity
= fluid viscosity
k = fluid thermal conductivity
T = fluid temperature
T
0
= reference temperature
Typically, the viscous dissipation must be taken into account if the calculated Brinkman number has a value
greater than 0.1.
In the CFD-ACE-GUI, viscous dissipation is on by default under the SC/Adv/Heat Transfer section when the
Heat module is activated. It can be deactivated if the Brinkman number shows that viscous heating is
negligible for the model of interest.

Heat Transfer Examples
The following tutorials use the Heat Transfer Module exclusively:
Conduction between Concentric Thick-walled Cylinders
The following tutorials use the Heat Transfer Module in conjunction with one or more other modules:
Natural Convection between Concentric Thick-walled Cylinders
Turbulent Mixing of Propane and Air (with and without reactions)
Oil Flow through a Compliant Orifice
Multi-step Reaction in a Gas Turbine Combustor
Surface Reaction in a 2D Reactor
Generic Semiconductor Reactor

References
Versteeg HK and Malasekera, W., "An Introduction to Computational Fluid Dynamics." John Wiley & Sons, Inc.
New York, 1995. pp20.

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101
Turbulence Module
Introduction
The Turbulence Module enables you to simulate the phenomenon or the effects of turbulence. Turbulence may
have a strong influence on momentum, heat, and mass transfer. For problems with high values of the Reynolds
Number, you must activate the Turbulence Module and select an appropriate turbulence model to simulate the
effect of turbulence on the mean flow.
There are two main methods for studying turbulent flows: Reynolds Averaged Navier-Stokes simulations (RANS)
and Large Eddy Simulations (LES). CFD-ACE+ offers a wide choice of RANS and LES turbulence models in the CFD-
ACE-SOLVER. In all these models, the effect of turbulence on transport is accounted for via turbulent or eddy
viscosity. The Turbulence Module includes:
Applications
Features
Theory
Limitations
Implementation
Examples
References
Applications
Turbulent flow is encountered in a large number of practical applications in various industries, including, but not
limited to, turbomachinery, aerodynamic engineering, automotive engineering, and civil engineering. Any
moderate to high Reynolds Number flow problem will involve turbulence.
Features
The CFD-ACE-Solver has several built-in turbulence models available. These models are explained in detail in the
Turbulence Theory section.
Standard k-
RNG k- Model
Realizable k- (RKE) Model
Kato-Lauder k- Model
Low Reynolds Number k- Model (Chien)
Two-Layer k- Model
k- Vn2F Models
Wilcox 1988 (Standard)
Wilcox 1988 (Corrected)
Wilcox 1998
Wilcox 2006
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Wilcox 2006 LRN
k- SST Model
Spalart-Allmaras Model
Large Eddy Simulations - SGS Models
Smagorinsky Model
Germano's Dynamic Subgrid Scale Model
Menon's Localized Dynamic Subgrid Scale Model
Constant Turbulent Viscosity
User Defined Turbulent Viscosity
Turbulence in Porous Media
The Turbulence Module can add surface roughness effects to the turbulence model through the input of a
roughness height. Details of this feature are in Turbulence-Boundary Condition.
Limitations
All the turbulence models in CFD-ACE+ assume isotropy of turbulent transport. The validity of this assumption is
questionable for flows with strong streamline curvature, swirling flows, re-circulation and impingement.

Theory
TURBULENCE MODELS OVERVIEW
CFD-ACE+ contains several different turbulence models. You can choose any one of them to calculate the turbulent
viscosity. Mathematical formulations of all models are described in this section.
INTRODUCTION TO TURBULENCE THEORY
For more than a century the preferred approach in the treatment of turbulent flows has been to predict
macroscopic statistics using the RANS formalism. Introduced by Reynolds in 1895, this approach involves a simple
decomposition of the instantaneous fields into mean values and fluctuations via an averaging operation. The issue
of turbulence modeling arises from the need to represent turbulent or Reynolds stresses, which are additional
unknowns introduced by averaging the Navier-Stokes equations. A common approach, adopted by CFD-ACE+, is
the Eddy Viscosity approximation in which the Reynolds stress tensor is assumed to be proportional to the rate of
mean strain, by analogy with the laminar stress-strain relationship. The proportionality parameter is called the
turbulent or eddy viscosity, and is expressed phenomenologically or obtained from transport equations. Unlike its
laminar counter-part, the turbulent viscosity is not a property of the fluid but rather a characteristic of the flow.
Within the framework of RANS modeling, various models differ in the way the turbulent viscosity is calculated.
These models are typically categorized by the number of additional transport equations to be solved. Almost all
the models in CFD-ACE+ involve the solution of two extra transport equations. One is for the turbulent kinetic
energy, k, and the other is for the rate of dissipation, , or the specific rate of dissipation, .
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Depending on the way the near-wall viscous sublayer is handled, these models are further classified into high-
Reynolds-Number and low-Reynolds-Number models. Here the qualifier Reynolds-Number refers to the local
turbulent Reynolds Number:

(3-1)
It will be shown that Re
t
is proportional to the ratio of the eddy viscosity to molecular viscosity, . High Reynolds
Number models are designed for regions where the eddy viscosity is much larger than the molecular viscosity and,
therefore, cannot be extended into the near-wall sublayers where viscous effects are dominating. The standard
wall-function model is used to bridge the gap between the high-Reynolds-Number regions and the walls or to
connect conditions at some distance from the wall with those at the wall. Low-Reynolds-Number models are
designed to be used in the turbulent core regions and the near-wall viscous sublayers.

REYNOLDS AVERAGED NAVIER-STOKES SIMULATIONS
STANDARD K- MODEL
Several versions of the k- model are in use in the literature. They all involve solutions of transport equations for
turbulent kinetic energy and its rate of dissipation. The one adopted in CFD-ACE+ is based on Launder and Spalding
(1974). In the model, the turbulent viscosity is expressed as:

3.2
For the compressible turbulence flows the turbulence dissipation rate can logically be written as solenoidal
dissipation (
s
incompressible part) and dilation dissipation (
d
). In case of incompressible flows dilation dissipation
part is not important and simply neglected.
Based on Direct Numerical Simulation, Sarkar et al. (1989) and Zeman (1990) proposed that the dilation
dissipation should be a function of turbulence Mach number M
t
, which is defined as

Here a is the speed of sound. Turbulence dissipation rate is =
s
+
d
.
The transport equations for k and are,

3.3

(3-4)
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with the production term P defined as:

(3-5)
The five constants used in this model are:

In the general form
d
=
1
s
F(M
t
), here
1
is constant and F(M
t
) is compressibility function.
For the calculation of compressibility functions F(M
t
) following three models are implemented in the ACE+.
1: Sarkar Correction (1989):

2: Zeman Correction (1990):

Where is the specific heat ration and H (x) is the Heaviside step function = 0.6 and M
t0
= 0.1.
3: Wilcox Correction (1992):

Here H(x) is the Heaviside step function and M
t0
= 0.25.
The standard k- model is a high Reynolds model and is not intended to be used in the near-wall regions where
viscous effects dominate the effects of turbulence. Instead, wall functions are used in cells adjacent to walls.
Adjacent to a wall the non-dimensional wall parallel velocity is obtained from

(3-6)

(3-7)
where:
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Here y
+
is the viscous sublayer thickness obtained from the intersection of equation 3-6 and equation 3-7. The
production and dissipation terms appearing in the turbulent kinetic energy transport equation are computed for
near wall cells using (Ciofalo and Collins, 1989):

(3-8)

(3-9)
Similarly for heat transfer if we define a non-dimensional temperature,

(3-10)
then the profiles of temperature near a wall are expressed as (Ciofalo and Collins, 1989):

(3-11)

(3-12)
where P
+
is a function of the laminar and turbulent Prandtl numbers ( and
t
) given by Launder and Spaulding
(1974) as:

(3-13)
Here y
T
+ is the thermal sublayer thickness obtained from the intersection of equation 3-11 and equation 3-12.
Once T+ has been obtained, its value can be used to compute the wall heat flux if the wall temperature is known,
or to compute the wall temperature if the wall heat flux is known.
Note The compressibility correction is only applicable for free compressible flows type of applications.
RNG K- MODEL
A variation of the k- model was developed by Yakhot and Orszag (Yakhot and Orszag, 1986) using a
renormalization group (RNG) approach in which the smallest scales of motion are systematically removed. This
model was subsequently modified by Yakhot et. al. (1992). The model is formulated such that the equations for k
106
and (equation 3-13 and equation 3-14) have the same form as the standard k- models. The model coefficients,
however, take different values as:

The coefficient C
1
becomes a function of , the ratio of time scales for turbulence and mean strain rate.

(3-14)

(3-15)
The constants in equation 3-14 have the values
0
= 4.38 and = 0.015. The rate of mean-strain tensor, S
ij
, is
defined as follows:

(3-16)
The RNG k- turbulence model is a high Reynolds Number model, so the k and equations are not integrated to
the wall. Wall functions, described in Standard k- Model, specify the values of k and at boundaries.
REALIZABLE K- MODEL
The realizable k- (RKE) turbulence model is most readily described and characterized as a variant of the standard
k- model. In particular, the RKE model can be derived from the standard k- model by the following:
1. Replacing the transport equation for the rate of dissipation of turbulent kinetic energy, , in the standard
k- model with a similar transport equation that models the dissipation rate according to the dynamic
behavior of the mean square vorticity fluctuation in the high turbulent Reynolds Number limit; and
2. Replacing the eddy viscosity equation of the standard k- model with an eddy viscosity equation that
ensures satisfaction of the realizability constraints (for the normal and shear turbulent stress
components).
The transport equation for the turbulent kinetic energy, k, in the RKE model remains unchanged from that in the
standard k- model, and so do many of the main modeling characteristics and parameters.
The Dissipation Rate Equations for the RKE Model
The dissipation rate equation for the RKE model is modified from the standard k- model to the following form:
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107

where

where G
b
denotes the generation of turbulence kinetic energy due to buoyancy (and this term is actually omitted
from the current implementation in ACE+ for compatibility and consistence with the other turbulence models
implemented in ACE+), and where the parameters C
2
and C
1
are constants,
is the turbulent Prandtl number for

, and S
is a user-defined source term. The model constants C

1
, C
2
,
k
and
have been chosen to ensure that the

RKE model performs well for certain canonical flows, and the specific values to which these parameters have been
set in the solver are as follows:

The form of the dissipation rate, , equation is quite different from that of the standard k- model and that of the
RNG model. One of the noteworthy features is that the production term in the equation (the second term on the
right-hand side of the equation) does not involve the production of k; that is, it does not contain the same
production term as the other k- models. It is believed that the form of the RKE model better represents the
spectral energy transfer. Another desirable feature of the equation is that the destruction term (the next to last
term on the right-hand side of dissipation rate equation) does not contain any singularity, that is, its denominator
never vanishes, even if k vanishes or becomes smaller than zero. This characteristic contrasts markedly with other
k- models, which have a singularity arising from the denominator being equal to k.
The Realizability Condition in the RKE Model
The term "realizable" means that the model satisfies certain mathematical constraints on the Reynolds normal and
shear stress components, ensuring consistence with the physical requirements of a turbulent flow. Neither the
standard k- model nor the RNG k- model is realizable.
To better understand realizability, consider combining the Boussinesq relationship and the eddy viscosity
definition to obtain the following expression for the normal Reynolds stress in an incompressible, strained mean
flow:

Using
t

t
/ , one obtains the result that the normal stress, , which by definition must be a positive quantity,
becomes negative; that is, "non-realizable" whenever the strain becomes large enough to satisfy

Similarly, it can also be shown that the Schwarz inequality for shear Reynolds stresses , with
no summation over and ) can be violated when the mean strain rate is sufficiently large. The most
straightforward way to enforce the realizability constraints (that is, the positivity of the normal Reynolds stresses
108
and the satisfaction of the Schwarz inequality for shear Reynolds stresses) is to make C

variable by sensitizing it to
the mean flow (mean deformation) and the turbulence quantities k and . The notion of variable C

has been
suggested by many modelers including Reynolds [Reynolds, 1987] and is well substantiated by experimental
evidence. For example, C

is found to be around 0.09 in the inertial sub-layer of equilibrium boundary layers, and
0.05 in a strong homogeneous shear flow.
Modeling the Turbulent Viscosity in the RKE Model
As in other k- models, the eddy viscosity in the RKE model is computed from the relation

where all terms are as defined above. The difference between the realizable k- model and the standard k- and
the RNG k- models is, as mentioned above, that C
is no longer constant: in the RKE model, it becomes a field

variable, computed from the relation

where

and

where is the mean rate-of-rotation tensor viewed in a rotating reference frame with the angular velocity
k
.
The model constants A
0
and A
s
are given by

where

It can be seen that C

is a function of the mean strain and rotation rates, the angular velocity of the system
rotation, and the turbulence variables k and . The quantity C
as formulated above can be shown to recover the

standard value of 0.09 for an inertial sub-layer in an equilibrium boundary layer.
The Strengths, Weaknesses, and Distinguishing Characteristics of the RKE Model
The RKE model with the specific modified dissipation rate transport equation and the specific eddy viscosity model
that are described above was first proposed by Shih, et al. [Shih, et al., 1996]. The aim of the new model was to
overcome some of the recognized defects and deficiencies of the standard k- model; namely, (i) the inaccurate
reflection of the turbulent length scales in the transport equation for the dissipation rate; and (ii) the over-
prediction of the eddy viscosity for high shear rates. The first of these defects and deficiencies is regarded as being
responsible for the so-called "round-jet anomaly, in which the spreading rate for planar jets is predicted
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109
accurately but the spreading rate for axisymmetric jets is predicted poorly. The second of these defects and
deficiencies is responsible for the poor performance and accuracy for flows with strong separation and
recirculation.
Thus, the RKE model will predict the spreading rate of both planar and axisymmetric jets more accurately than the
standard k- model. The RKE model (like the RNG k- model) will also give more accurate predictions than the
standard k- model for flows with high mean shear rates, flows with large-scale separations, flows with strong re-
circulations or strong streamline curvature, flows involving boundary layers under adverse pressure gradients, and
flows with rotation. Furthermore, the improved predictions of the RKE model (relative to those of the standard k-
model) should be in all turbulence-dependent quantities, including the wall shear stresses, the boundary-layer
thicknesses, and the locations of separation and re-attachment points. Furthermore, because of the explicit
enforcement of realizability, the RKE model is expected to have a slight edge over the RNG k- model for flows
with strong separations and re-circulations.
The only known defect of the realizable k- model arises from the incorporation of the mean rotation in the
computation of the turbulent viscosity, which may lead to non-physical turbulent viscosity predictions in
simulations with multiple rotating frames or multiple reference frames. Following the explanations given above,
the standard k- model can be expected to retain the accuracy advantage over the RKE model in flows with
dominant boundary layers and in flows with weak or no separations, since by its formulation, the model
dissipation equation of the RKE Model is valid in the limit of high turbulent Reynolds Number.
Other than for the above comparisons, the RKE Model retains most of the characteristics, properties, strengths,
and weaknesses of the standard k- model (and other members of that family), especially with respect to the flow
regimes for which it is most applicable, and with respect to its convergence behavior and its computational
resource requirements.
KATO-LAUNDER K- MODEL
Another extension to the standard k- model was given by Kato and Launder (1993) in their study of turbulent flow
around bluff bodies. They found it necessary to modify the turbulence production term to reduce the excessive
level of turbulence, given by the standard model, in regions of flow stagnation. To illustrate the modification, we
first recast the standard production term as:

(3-17)

where S
ij
is the strain tensor as defined in equation 3-16 (see RNG k- Model).
In the Kato-Launder model the production term is modified as:

(3-18)

where
ij
is the vorticity tensor and is defined as:

(3-19)

The Kato-Launder k- turbulence model is a high Reynolds Number model, so the k and equations are not
integrated to the wall. Wall functions, as described in the Standard k- Model section, are used to specify the
values of k and at boundaries.
110
LOW REYNOLDS NUMBER K- MODEL (CHIEN)
High Reynolds Number k- models require the use of wall functions. However, the commonly used wall functions
may not be accurate in flows, which include phenomena such as large separation, suction, blowing, heat transfer,
or relaminarization. This difficulty associated with wall functions can be circumvented by using low-Reynolds
Number k- models that permit the integration of momentum and k- equations all the way to the wall. Several
versions of low-Reynolds Number k- models have been proposed. The k- equations are modified to include the
effect of molecular viscosity in the near wall regions. The general form of low-Reynolds Number k- models is given
by the following equations:

(3-20)

(3-21)

(3-22)
The low Reynolds model of Chien (1982) has been implemented in CFD-ACE+. The model parameters appearing in
the preceding equations are:

(3-23)

Since the wall shear stress is computed from finite differences for this model, the first grid-point should be placed
in the laminar sublayer (y
+
~ 1). Therefore, the Chien model requires the use of very fine grids near solid
boundaries.
TWO-LAYER K- MODEL
The difference between the high and low-Reynolds Number models lies in the near-wall treatment. With wall-
function approaches, the high-Reynolds Number models are, computationally, more robust and cost-effective.
However, such near-wall treatment only provides fair predictions of skin friction when the flow runs primarily
parallel to the wall and when the adjacent-to-wall grid cell center lies above the viscous layer, say, y
+
> 11.5. In the
presence of complex geometry and flow conditions, wall-functions lose a considerable amount of accuracy. On the
other hand, low-Reynolds Number models may yield more accurate results but require extensive grid refinement
near the wall and are thus more expensive to use.
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As a compromise, the concept of two-layer modeling is introduced (Chen & Patel, 1988) in which the near-wall
sublayer is divided into two layers. We use the standard k- model in the outer layer where turbulent effect
dominates. In the inner layer where viscous effect prevails, we use a one-equation model where the -equation is
replaced by an algebraic relation. With the two-layer model, turbulent viscosity is calculated as:

(3-24)
The damping function f
is defined as:

(3-25)
and the length scales are defined as:

(3-26)

(3-27)
where the local turbulent Reynolds number is defined as:

The model constants are a = 50.5, b = 5.3, C
l
= kC
-3/4
and the interface location is at f
= 1, below which the rate of

dissipation is calculated as:

(3-28)

GI-LIEN V2F MODEL
The model requires the solution for k, , v
2
, and f. The first two equations are similar to the standard k-
model.

(1)

(2)

112

(3)

(4)

(5)

(6)

(7)

(8)

(9)

In addition, the velocity scale is represented by the turbulence velocity v
2

(10)

where the production kf reads

(11)

with length scale L defined as

(12)

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113
GI-Lien version is a code-friendly formulation of V2F model.
STD-LIEN AND STD-DURBIN V2F MODEL
These versions of v2f models use the standard k- equations.

(13)

(14)
at the walls, ,

(15)
The transport equation for turbulence velocity is

(16)
the production term kf represents redistribution of turbulence energy. The system is closed by an elliptic
relaxation equation for f

(17)

(18)
Using Boussinesq approximation for the stress-strain relation

(19)
where

(20)
Model constants are given by

(21)
114
In Std-Lien version, n=6 is used, which requires the following modifications

(22)
model constraints:

(23)
Std-Lien version is more code-friendly than Std-Durbin.
LKD-LIEN AND LKD-DURBIN V2F MODEL
The first two equations for k and are defined as

(24)

(25)
where the time and length scales, T and L, are

(26)
Realizability constraints are use in both equations

(27)
where

(28)
Two versions of the v2f model define the formulation for and f equations:

(29)

(30)

(31)

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115

(32)
n=6 corresponds to the LKD-Lien version of the model, while n=1 corresponds to the LKD-Durbin version. The
model constants above are for n=1. For n=6 the following modifications for C
L
, C
1
, and C
, are required.

(33)
where R
t
=k2/.
The LKD-Lien version is more code-friendly than the LKD-Durbin version.
WILCOX1988 STANDARD
(K-Omega two equation model based on Wilcox 1st edition )
The k- turbulence model is a two-equation model that solves for the transport of , the specific dissipation rate
of the turbulent kinetic energy, instead of . The k- model in CFD-ACE+ is based on Wilcox (1991). The eddy
viscosity in this model is:

(3-29)

(3-30)
The transport equations for k and are:

(3-31)

(3-32)
The model parameters in the above equations are all assigned constant values:
116

(3-33)
The boundary conditions for k and at wall boundaries are:

(3-34)

(3-35)
where y1 is the normal distance from the cell center to the wall for the cell adjacent to the wall. The location of
the cell center should be well within the laminar sublayer for best results (y+ ~ 1). This model, therefore, requires
very fine grids near solid boundaries.
WILCOX1988 CORRECTED
(K-Omega two equation model based on Wilcox 1st edition) (Wilcox, D.C 1993)
Transport equations for standard K-Omega model are:

Turbulent eddy viscosity is computed by

Model Constants:

WILCOX1998
(K-Omega two equation model based on Wilcox 2nd edition) (Wilcox, D.C 1998)

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117


Model Constants

WILCOX2006
(K-Omega two equation model based on Wilcox 3rd edition) (Wilcox, D.C 2008)

118
Turbulent Production:

For incompressible flow, U is small and does not contribute significantly to the production term. In case of
compressible flow U become large only in the region with higher velocity divergence.
Modulus of mean strain rate tensor:

where


where

Model Constants:

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119

WILCOX2006_LRN
(Low Reynolds number version of k-omega two equation model ) (Wilcox, D.C 2006)


where

120
Model Constants:

K- SST MODEL
Menter transformed the standard k- model into the k- form, and developed a blending function F1 that is equal
to one in the inner region and goes gradually towards zero near the edge of the boundary layer (Menter, 1994). In
the inner region the original k- model is solved, and in the outer region a gradual switch to the standard k-
model is performed. The idea behind the SST model is to introduce an upper limit for the principal turbulent shear-
stress in the boundary layers in order to avoid excessive shear-stress levels typically predicted with Boussinesq
eddy-viscosity models.
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Each of the constants are blended of an inner(1) and outer(2) constant, blended by:

Here
1
and
2
represents respective constants. All of the additional functions are as follows:

Here d is the distance from the filed point to the nearest wall.
In ACE+, the production limiter is incorporated as follows, which is suggested in the literature:

Model Constants:

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Note Implemented k-omega and k-omega sst model are used to solve external aerodynamic type of applications
SPALART-ALLMARAS MODEL
The Spalart-Allmaras model is a one-equation model that solves a transport equation for the kinematic eddy
viscosity (1992). This model has been specifically designed for aerospace applications. CFD-ACE+ uses a wall
function approach and solves the following transport equation for the eddy viscosity:

(3-36)
where:

The transport equation is solved using the following model constants:

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LARGE EDDY SIMULATIONS
INTRODUCTION TO LARGE EDDY SIMULATIONS
Large Eddy Simulations (LES) are considered somewhere between the model-free Direct Numerical Simulations
(DNS) and RANS with respect to both physical resolution and computational costs. LES partly inherits the
robustness and universality of DNS, allowing accurate prediction of the coherent structures in turbulent flows. The
cost for LES is lower than for DNS because the resolution requirements for LES are of the same order as those for
RANS. In most turbulent flows of practical interest the motion on the order of the dissipation scale cannot be
evaluated explicitly due to limitations on the available computational resources required to resolve the physics of
the flow. To overcome this limitation, the governing equations have to be altered in such a way that the activity at
the level of unresolved scales is mimicked by a proper model, and only the large-scale fluctuations are explicitly
taken into account.
In LES, a smoothing (low pass) filter of constant kernel width achieves separation of scales, decomposing a given
field into a resolved component and a residual component (also called sub-grid fluctuations).
Operationally, the filtering is described by the convolution:

(3-37)
where represents the filtered value of the field variable f, G denotes the filter, which is a symmetric function
with compact support and f is the filter width (assumed constant in the standard LES formulation). In variable
density flows, it is best to use Favr (density weighted) filtering. Applying the filtering operation, the Navier-Stokes
equations for the evolution of the large-scale motions are obtained. The filtered equations contain unknown terms
such as (velocity-velocity correlation) arising from the filtering of nonlinear terms and are
known as subgrid scale (SGS) stresses.
SGS MODELS
The most popular model for engineering applications is arguably the Smagorinsky model (1963), where the eddy
viscosity is proportional to the square of the grid spacing and the local strain rate. The constant of the model
follows from an isotropy-of-the-small-scales assumption. The standard Smagorinsky model gives interesting results
in free-shear flows, but fails in the presence of the boundaries and is proverbial nowadays for its excessive
dissipation. Attempts to determine the model constant in a flow dependent fashion, have produced several
generations of the dynamic model since the paper of Germano, (1992). Using a double filtering technique, the
constant arising in the Smagorinsky model is computed as a function of space and time.
SMAGORINSKY MODEL
Based on the original SGS model proposed by Smagorinsky (1963), the SGS eddy viscosity is computed based on
the grid spacing and local strain rate:

(3-38)
124
where is the filter (grid) width. The constant (C
s
= 0.05-0.2) of the model follows from the isotropy-of-the-small-
scales assumption.
GERMANO'S DYNAMIC SUBGRID-SCALE MODEL
The Smagorinsky model constant is dynamically determined local flow conditions (Lilly et al. 1992). The grid-
filtered Navier-Stokes equations are filtered again using a test filter larger than the grid size and eddy viscosity is
computed as:

(3-39)
where is the filter width and L
ij
and M
ij
are related to sub-grid and sub-test filter scale stresses (Galperin & Orzag
1993). In addition to the strain invariant, the dynamic model requires the computation of filtered velocities,
Reynolds stresses, and strain components and consumes more computational resources.
MENON'S LOCALIZED DYNAMIC SUBGRID-SCALE MODEL
The Localized Dynamic Subgrid-Scale model (LDKM) uses scale-similarity and the subgrid-scale kinetic energy:

(3-40)
to model the unresolved scales. Using kSGS the SGS stress tensor is modeled as:

(3-41)
with the resolved-scale strain tensor defined as:

(3-42)
In the modelling of the SGS stresses, implicitly the eddy viscosity is parameterized as:

(3-43)
The subgrid-scale kinetic energy is obtained by solving the transport equation

(3-44)
which is closed by providing a model for the SGS dissipation rate term, SGS based on simple scaling arguments:

(3-45)
In these models, C
and C
are adjustable coefficients determined dynamically using the information from a

resolved test-scale field. The test-scale field is constructed from the large scale field by applying a test filter which
is characterized by , the test filter width. In this project, with arbitrary grids, we are using a test filter
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125
consisting of a weighted average of the cells sharing a node with the current cell. This average is biased towards
the current cell, with a weight equal to the number of vertices of the cell. The cells that share a face with a current
cell have a weight of two.
The application of the test filter on any variable is denoted by the top hat. By definition, the Leonard stress tensor
at test-scale level is:

(3-46)
The Leonard stress tensor and the SGS tensor are known to have high degrees of correlation, which justifies the
use of similarity in the derivation of the dynamic model coefficients. The resolved kinetic energy at the test filter
level is defined from the trace of the Leonard stress tensor:

(3-47)
This test scale kinetic energy is dissipated at small scales by:

(3-48)
Based on a similarity assumption and using appropriately defined parameters, the Leonard stress tensor has a
representation analogous to the SGS stress tensor:

(3-49)
The least square method is applied to obtain the model constant:

(3-50)
where:

(3-51)
Finally, a corresponding approach is used to determine the dissipation rate constant. By invoking similarity
between the dissipation rates at the subgrid level and at the test scale level C
is determined to be:

(3-52)
The coefficients of the LDKM model are Galilean invariable and realizable. This model is also quite simple and
efficient, does not rely on ad hoc procedures, and is applicable to various flow fields without adjustment of the
model.
126
DETACHED EDDY SIMULATION (DES)
Detached-Eddy Simulation (DES) is a hybrid technique for prediction of turbulent flows at high Reynolds numbers.
Development of the technique was motivated by estimates which indicate that the computational costs of
applying Large-Eddy Simulation (LES) to complete configurations such as an airplane, submarine, or road vehicle
are prohibitive. The high cost of LES when applied to complete configurations at high Reynolds numbers arises
because of the resolution required in the boundary layers, an issue that remains even with fully successful wall-
layer modeling.
In Detached-Eddy Simulation (DES), the aim is to combine the most favorable aspects of the two techniques, i.e.,
application of RANS models for predicting the attached boundary layers and LES for resolution of time-dependent,
three-dimensional large eddies. The cost scaling of the method is then favorable since LES is not applied to
resolution of the relatively smaller-structures that populate the boundary layer.
THEORY
The base model employed in the majority of DES applications to date is the Spalart-Allmaras one-equation model
(Spalart and Allmaras 1994, referred to as S-A throughout). The S-A model contains a destruction term for its eddy
viscosity which is proportional to , where d is the distance to the wall. When balanced with the
production term, this term adjusts the eddy viscosity to scale with the local deformation rate S and d: .
Subgrid-scale (SGS) eddy viscosities scale with S and the grid spacing , i.e., . A subgrid-scale model
within the S-A formulation can then be obtained by replacing d with a length scale directly proportional to the
grid spacing.
To obtain the model used in the DES formulation, the length scale of the S-A destruction term is modified to be the
minimum of the distance to the closest wall and a lengthscale proportional to the local grid spacing, i.e.,
. In RANS predictions of high Reynolds number flows the wall-parallel (streamwise and
spanwise) spacings are usually on the order of the boundary layer thickness and larger than the wall-normal
spacing. Choosing the lengthscale for DES based on the largest local grid spacing (i.e., one of the wall-parallel
directions) then ensures that RANS treatment is retained within the boundary layer, i.e., near solid walls, d <<
and the model acts as S-A, while away from walls where << d, a subgrid model, is obtained.
Basic equation - The DES formulation in this study is based on a modification to the S-A model such that it reduces
to RANS close to solid surfaces and to LES away from the wall (Spalart et al. 1997). The S-A RANS model is written
as (see Spalart and Allmaras 1994),

(3-53)
Where is the working variable. The eddy viscosity
t
is obtained from

(3-54)
Where is the molecular viscosity. The production term is expressed as
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127

(3-55)

(3-56)
where S is the magnitude of the vorticity. The production term as written in (3) differs from that developed in
Spalart and Allmaras (1994) via the introduction of and re-definition of . These changes do not alter
predictions of fully turbulent flows and have the advantage that for simulation of flows with laminar separation,
numerical diffusion upstream of the eddy viscosity into attached, laminar regions is prevented. The function is
given by

(3-57)
The function ft2 is defined as

(3-58)
The trip function ft1 is specified in terms of the distance d
t
from the field point to the trip, the wall vorticity
t
at the
trip, and T which is the difference between the velocity at the field point and that at the trip,

(3-59)
where g
t
= min (0.1, U/, ) and is the grid spacing along the wall at the trip. For the current simulations, ft1
was set to zero to alleviate the high cost of evaluating d
t
. For simulations in which the flow is tripped, large levels of
eddy viscosity are added at designated trip locations. The wall boundary condition is . The constants are:

The DES formulation is obtained by replacing the distance to the nearest wall, d by , where is defined as

(3-60)
In Eqn. (3-60) for the current study, is the largest distance between the cell center under consideration and the
cell center of the nearest neighbors (i.e., those cells sharing a face with the cell in question). In "natural"
applications of DES, the wall-parallel grid spacings (e.g., streamwise and spanwise) are on the order of the
boundary layer thickness and the S-A RANS model is retained throughout the boundary layer, i.e. = d.
Consequently, prediction of boundary layer separation is determined in the 'RANS mode' of DES. Away from solid
128
boundaries, the closure is a one-equation model for the SGS eddy viscosity. When the production and destruction
terms of the model are balanced, the length scale in the LES region yields a Smagorinsky eddy viscosity
. Analogous to classical LES, the role of is to allow the energy cascade down to the grid size; roughly, it
makes the pseudo-Kolmogorov length scale, based on the eddy viscosity, proportional to the grid spacing. The
additional model constant was set in homogeneous turbulence.
Descritizations - FVS, FDS and AUSM (explicit only) can be employed to descritize the above scalar transport
equations, which are default options for general use in FASTRAN GUI.
Boundary conditions - In addition to normal boundary conditions used in other turbulence models, DES also
accepts the random inlet boundary conditions for velocities. Two types of random inlets are supported: Gaussian
random and time-correlated Gaussian random. Both the Gaussian and time correlated methods randomly perturb
the mean inlet velocity components over the faces of the inlet boundary using a Gaussian profile of the root mean
squared (RMS) turbulent intensities at each time step. The time correlated method further specifies that the
perturbation is correlated over a length of running time. In Gaussian random method, Box-Muller transform is
employed to generate random number and is a method of generating pairs of independent standard normally
distributed random numbers, given a source of uniformly distributed random numbers.
It is commonly expressed in two forms. The basic form as given by Box and Muller takes two samples from the
uniform distribution on the interval (0, 1] and maps them to two normally distributed samples. The polar form
takes two samples from a different interval, [1, +1], and maps them to two normally distributed samples without
the use of sine or cosine functions.
Properties - No specific requirement.
USER INPUT
Activation of this model is under MO > Flow tab as shown Fig. 1. Typical value of the DES constant is 0.65, but
FASTRAN also allows users to change as they like. The variation of DES constant is just for tuning specific cases,
which would be benefit and convenience to and for user research orientation. It is strongly recommended that
user should keep the default value for DES simulations. Random inlet boundary conditions can be specified for DES
model as shown in Fig. 2.
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129

Figure 1: Activation of DES model
USER OUTPUT
The output for DES is the same as that for S-A turbulence model.
DES LIMITATIONS
Like LES model, physically DES is only applicable for transient flow problems. One can carry out steady simulations
with DES, but the results do not serve as physical meanings. At present, DES model is only available for structured
grid solver in FASTRAN. Also it is recommended that user employ DES for accurate predictions involving massive
separation flows.
DES FUTURE EXTENSIONS
While DES has demonstrated that it is relatively well understood in massively separated flows characterized by thin
boundary layers prior to separation, an incorrect behavior can be encountered in flows with thick boundary layers
and/or shallow separations. To address these deficiencies, new modified DES known as Delayed-Detached Eddy
Simulation (DDES) has been developed. For next release, DDES turbulence model will be implemented into
FASTRAN.
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Figure 2: Random inlet boundary conditions specifications
DES TEST CASES
Two cases have been performed to test the implementation of DES turbulence model; one is 2D NACA0012 airfoil,
the other 3D box. For both cases, the DES constant CDES is equal to 0.65.
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NACA0012 airfoil DES implemented was firstly used to compute the flow over a NACA0012 airfoil at a
Reynolds number of 6*104 and a Mach number of 0.00288 with angle of attack = 0.
The configuration, computing conditions and the results are shown in Fig. 3 (a-f).
3D box DES is then applied to predict the flow around a 3D box at a Reynolds number of
3*104 and a Mach number of 0.00288 with angle of attack = 0 . It has been shown
that over a wide range of Reynolds numbers the flow is characterized by the vortex
shedding with large-scale vorticity emanating from the shear layer which separates
from surface of the box. The main goal of this case is to compare the results
obtained using traditional RANS and DES. The comparison includes the time history
of integral parameters such as drag coefficient and mean distribution of pressure
around the box. The configuration is shown in Fig. 4, and computing conditions and
the results are shown in Fig. 5 (a-e).
SPALART REFERENCES
Spalart, P.R., Allmaras, S.R.: A one-equation turbulence model for aerodynamic flows, La Recherche Aerospatiale, 1
pp. 5-21, (1994).
Spalart P.R., Jou W.H., Strelets M., Allmaras S.R.: Comments on the feasibility of LES for wings, and on a hybrid
RANS/LES approach, 1st AFOSR Int. Conf. on DNS/LES, Aug. 4-8, 1997, Ruston, LA. In: Advances in
DNS/LES, C. Liu and Z. Liu Eds., Greyden Press, Columbus, OH, USA (1997).

(a) t = 0.1 s

(b) t = 1 s
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(c) t = 2 s

(d) t = 3 s

(e) t = 4 s
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(f) t = 5 s
Fig. 3 Comparison between DES (LEFT) results and S-A (RIGHT) results for NACA0012 airfoil

Fig. 4 A 3D box geometry
134

(a) t = 0.1 s

(b) t = 0.5 s

(c) t = 1 s
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135

(d) = 1.5 s

(e) t = 2 s
Fig. 5 Comparison between DES (LEFT) results and S-A (RIGHT) results for a 3D box

TRANSITION MODELS
INTRODUCTION
This model is based on two transport equations: an intermittency equation used to trigger the transition process,
and an equation for transition momentum thickness Reynolds number used as the local onset parameter. The
strength of this model is to mimic the quality of correlations based model but put in the framework of local (single
point) approach so that it is realizable within a modern, multi-domain CFD framework.
A disputable drawback of this model is the added computational requirements, since it solves two additional
transport equations. The additional CPU requirement, however, can be reduced by solving only the intermittency
equation using a user specified value of the transition onset Reynolds number (is treated as a constant).
TRANSPORT EQUATION FOR INTERMITTENCY
The intermittency equation is formulated as follows:
136

(1)
The source terms are defined as

(2)

(3)
where S is the strain rate magnitude. Fonset, which serves to trigger the intermittency production, is formulated as a
function of the vorticity Reynolds number,

(4)

(5)

(6)

(7)

(8)

(9)
where the critical Reynolds number where the intermittency first starts to increase in the boundary layer, Ret in
equation 5, is related to the transition momentum thickness Reynolds number according to

(10)
with function f in such a way that
c
occurs upstream of
t
The function Flength in equation 2 is an empirical
correlation that controls the length of the transition region.
The destruction terms are defined as

(11)

(12)
where is the vorticity magnitude. These terms ensure that the intermittency remains zero in the laminar
boundary layer (it is one in the freestream) and also enables the model to predict re-laminarization. The function
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137
Fturb is designed to disable the destruction terms outside of a laminar boundary layer or viscous sublayer, and is
defined as

(13)
The model constants for the intermittency equation are

(14)

(15)

(16)
The boundary condition for at a wall is zero normal flux while at inlet is equal to 1. For accurate transition the
grid must satisfy y+ 1. If y+ is too large (5), the transition onset location moves upstream with increasing y+. The
recommended advection scheme is second order upwind or central scheme, and the wall normal grid expansion
ratio is about 1:1. The correlation functions Flength and at present are proprietary to CFX. The following
correlations have been proposed to replace the proprietary versions,

(17)

(18)
TRANSPORT EQUATION FOR TRANSITION MOMENTUM THICKNESS REYNOLDS NUMBER
The transport equation for the transition momentum thickness Reynolds Number is defined as follows:

(1)
The source term Pt is designed to force the scalar to match the local value of Rt calculated from an empirical
correlation outside the boundary layer

(2)

(3)
with being a time scale for dimensional reason. The blending function Ft is used to turn off the source term in
the boundary layer. It is thus equal to zero in the freestream and one in the boundary layer
138

(4)
with

(5)
The model constants for the onset Reynolds number equation are

(6)
The boundary condition for at a wall is zero flux, while at an inlet should be calculated from the empirical
correlation based on the inlet turbulence intensity.
CORRECTION FOR SEPARATION INDUCED TRANSITION
With the formulation up to this point, the reattachment downstream of laminar separation occurs much later than
should be. To correct this deficiency, the local intermittency is allowed to exceed 1 whenever laminar separation
occurs. This results in a large production of which expedites reattachment. The correction for the intermittency
function is as follows

(1)

(2)

(3)

(4)
COUPLING WITH TURBULENCE MODEL
Although in principle the intermittency function obtained from the -Ret model can be applied to any RANS models
based on the Boussinesq approximation, the transition model has been calibrated for use with the SST model of
Menter. The coupling is as follows

(1)

(2)
where
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139

(3)

(4)
with Pk and Dk the production and destruction terms from the original SST turbulence model and eff obtained
from above. The blending function F1 is responsible for switching between the k- and k- models is modified as
follows

(5)

(6)

(7)
The modified blending function is used when the transition model is activated.
EMPIRICAL CORRELATIONS
The quantity Ret
in equation 2 of the Transport Equation for Transition Momentum Thickness Reynolds Number
chapter has been determined from a correlation Ret
= F(Tu, dU/ds) where Tu is the local turbulence intensity and
dU/ds is the acceleration as a measure of the pressure gradient. Two alternatives of such correlation are available:
Abu-Ghannam and Shaw correlation and Menter correlation.
ABU-GHANNAM AND SHAW CORRELATION
The empirical correlation of Abu-Ghannam and Shaw is defined as follows:

(1)

(2)

(3)
where:

(4)
MENTER CORRELATION
The empirical correlation of Menter is defined as follows:
140

(1)

(2)

(3)
where:

(4)

(5)

(6)

(7)

(8)

(9)

(10)
For numerical robustness the acceleration parameter and the empirical correlation should be limited as follows:

(11)

(12)

(13)

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141
Implementation
OVERVIEW
The Implementation section describes how to setup a model for simulation using the Turbulence Module. The
Implementation section includes:
Grid Generation - Describes the types of grids that are allowed and general gridding guidelines
Model Setup and Solution - Describes the Turbulence Module related inputs to the CFD-ACE-Solver
Post Processing - Provides tips on what to look for in the solution output

GRID GENERATION OVERVIEW
The Turbulence Module can be applied to any geometric system (3D, 2D planar, or 2D axisymmetric). Furthermore
all grid cell types are supported (quad, tri, hex, tet, prism, poly).
Generally, the grid needs to be clustered near the walls. The dimensionless distance of the adjacent-to-wall cells,
y
+
value, is a good indication of how fine the grid is near the wall. When choosing any one of the low-Reynolds
Number models, including the k-w model, the y
+
value should be below 1.0. When wall functions are used, the y
+

value need to be greater than 11.5 for the cell to lie above the viscous sublayer. The recommended y
+
range for
the high Reynolds number turbulence models is between 30 and 150.
There is no way to estimate the y
+
values before running the solution so it is recommended to work from past
experience. Graphical output of the y
+
values is available for all of the wall boundaries and should be checked to
make sure that the y
+
values are within acceptable limits. If the calculated y
+
is too large, then the grid will need to
be refined in those regions.
GRID PARAMETER R
For Large Eddy Simulations (LES), the grid parameter R is used to measure the resolution of the grid based on
length and time scales for turbulent flows (Avva and Sandaram, 1998). For LES, the grid size should lie in the
inertial range of scales, beyond the energetic but larger than the dissipation scales. To obtain a suitable grid, first
perform a steady RANS simulation using a suitable k- turbulence model and output the R grid parameter:

where:

l
e
= the energetic scales (k2/3 / e)
l
d
= the dissipation scales (v3 / e)1/4
An R value less than zero implies that the resolved scale is larger than the local, energy containing scales, and R>1
implies that the resolved scales are smaller than the active viscous dissipation scales. Therefore, an R grid
parameter between 0 and 1 is needed to perform a satisfactory LES calculation.
KOLMOGOROV MICROSCALES
The parameters Kolmogorov length scale (K_length), Kolmogorov time scale (K_time) and Kolmogorov velocity
scale (K_velocity) are indicative of the smallest eddies present in the flow.
142
Numerically these quantities are calculated as follows:

K_length =

K_time =

K_velocity =

Where is Kinematic Viscosity, and is Turbulent Dissipation rate. These variables are obtained in CFD-VIEW on
activation of grid parameter "R" in graphical output of CFD-ACE+.

MODEL SETUP AND SOLUTION OVERVIEW
CFD-ACE+ provides the inputs required for the Turbulence Module. This section describes the settings specific to
the Flow Module. See CFD-ACE+ Overview for general model settings and basic operation. The Implementation
section includes:
Problem Type
Model Options
Volume Conditions
Boundary Conditions
Initial Conditions
Solver Control
Output

PROBLEM TYPE
Select Turbulence to activate the Turbulence Module and the Flow Module. The Turbulence Module can work in
conjunction with any of the other flow related Modules (e.g., Mixing, Cavitation, etc.).

MODEL OPTIONS
Click the Model Options [MO] tab to see the Model Options Panel. See Control Panel-Model Options for details. All
of the model options for the Turbulence Module are located under the Turbulence tab. Along with specifying the
turbulence model, the method for calculating the Wall Functions must also be specified.
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Model Options Panel - Turbulence Tab
Select a turbulence model from the pull-down menu. The options are described in the Turbulence-Theory section
and include:
Reynolds Averaged Navier-Stokes Simulations

k- Family
Standard k- Model
RNG k- Model
Realizable k- (RKE) Model
Kato-Launder k- Model
Low Reynolds Number k- Model (Chien)
Two-Layer k- Model
k- 2F Models

k- Family
Wilcox 1988 (Standard)
Wilcox 1988 (Corrected)
Wilcox 1998
Wilcox 2006
Wilcox 2006 LRN
k- SST Model
Spalart-Allmaras Model
Large Eddy Simulations
Smagorinsky Model
Germano's Dynamic Subgrid Scale Model
Menon's Localized Dynamic Subgrid Scale Model
Constant Turbulent Viscosity
User Defined Turbulent Viscosity
144
Turbulence in Porous Media
SUBGRID SCALE (SGS) MODELS
CFD-ACE+ provides three Subgrid Scale (SGS) models for LES: Smagorinsky, Localized Dynamic, and Dynamic (see
SGS Models). To activate a model, select one from the SGS Model pull down menu.

Turbulence Tab - Large Eddy Simulation - SGS Model
The Smagorinsky SGS model requires two additional parameters: the model constant Cs0, and the Vandriest
Damping. The default for these constants are reasonable values for typical LES applications.
In order to activate one of the subgrid scale models (LES), the time dependence should be set to Transient on the
MO > Shared tab.
TURBULENT PRANDTL NUMBER
If you activate the Heat Transfer Module, you can specify a turbulent Prandtl number. This models the effect of
turbulence on heat transfer through an effective conductivity:

(3-55)
Experiments have generally shown the value of st to range from about 1.0 near walls to values of 0.7 or less as the
distance from walls increases. The default value of 0.9 is a reasonable compromise between these bounds.
TURBULENT SCHMIDT NUMBER
When you activate the Chemistry Module, you can specify a turbulent Schmidt number. This models the effect of
turbulence on mass diffusion through an effective diffusivity:

(3-56)

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145
VOLUME CONDITIONS
No volume condition inputs are required for the Turbulence Module.

BOUNDARY CONDITIONS
Condition Type for details. To assign boundary conditions and activate additional panel options, select an entity
from the viewer window or the BC Explorer.
The Turbulence Module is fully supported by the Cyclic, Thin Wall, and Arbitrary Interface boundary conditions.
See Cyclic Boundary Conditions, Thin-Wall Boundary Conditions or Arbitrary Interface Boundary Conditions for
details.
All of the general boundary conditions for the Turbulence Module are located under the Turbulence tab and can
be reached when the boundary condition setting mode is set to General. Each boundary condition is assigned a
type (e.g., Inlet, Outlet, Wall, etc.). The Turbulence Module Boundary Condition section includes:
Inlets
Outlets
Turbulent Kinetic Energy
Random Inlets
Walls
Rotating Walls
Symmetry
Interfaces
Thin Walls
Cyclic
INLETS
The Turbulence Module needs to know how to set the turbulence quantities at inlet boundaries. The turbulence
quantities that need to be specified for the turbulence models are:
Turbulence Quantity Model
Turbulent Kinetic Energy (K) k- or k- Models
Turbulent Dissipation Rate (D) k- or k- Models
Eddy Viscosity (Nu(t)) Spalart-Allmaras Model
SGS Turbulent Kinetic Energy (Ksgs) localized dynamic SGS
OUTLETS
You can set values for turbulent kinetic energy (K) and turbulence dissipation rate (D) at flow outlets. These values
will only be used where there is inflow through the outlet boundary).
TURBULENT KINETIC ENERGY
Turbulent kinetic energy can be specified as:
Constant
146
Turbulence intensity (0~1)
Profile X (input (x, k) data pairs)
Profile Y (input (y, k) data pairs)
Profile Z (input (z, k) data pairs)
Profile 2D (input (x, y, z, k) data sets)
Profile in time (input (t, k) data pairs)
Profile from file (see user manual A-4 Profile BC file)
Parametric (define a function from parametric input panel)
User subroutine (see User Manual Chap. 11 for details)
Turbulent dissipation rate/Specific dissipation rate can be specified as:
Constant
Length scale
Profile X (input (x, D) data pairs)
Profile Y (input (y, D) data pairs)
Profile Z (input (z, D) data pairs)
Profile 2D (input (x, y, z, D) data sets)
Profile in time (input (t, D) data pairs)
Profile from file (see user manual A-4 Profile BC file)
Parametric (define a function from parametric input panel)
Hydraulic diameter
User subroutine (see User Manual Chap. 11 for details)
Eddy viscosity can be specified as:
Constant
TURBULENCE QUANTITIES USING INTENSITY
The turbulence intensity, I, is defined as the ration of the root-mean-square of the fluctuation velocity, u', to the
mean flow velocity, .

The turbulence intensity generally ranges from 1% to 10%. That with the turbulence intensity less than 1% is
considered as low turbulent flow and that with turbulence intensities greater than 10% are considered as high
turbulent flows.
The turbulence intensity at the core of a fully developed duct flow can be estimated as where Re
is the Reynolds number.
ESTIMATING TURBULENT KINETIC ENERGY FROM TURBULENCE INTENSITY
For boundaries and volumes (initialization) with turbulence intensity as the input option, the turbulent kinetic
energy can be estimated from .
TURBULENCE LENGTH, SCALE, AND HYDRAULIC DIAMETER
The turbulence length scale, l, is a physical quantity related to the size of the large eddies that contain the energy
in turbulent flows.
In fully developed pipe or duct flow, l is restricted by the size of the duct. A relationship between l and the
hydraulic diameter L is l=0.03L.
Guidelines for choosing hydraulic diameter L or turbulence scale l:
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147
1. For fully developed internal flows, choose hydraulic diameter method and input the characteristic length
of the flow in/outs as hydraulic diameter.
2. For Wall-bounded flows in which the inlets involve boundary layers, choose the turbulence length scale.
Set l=0.4 . is the thickness of the boundary layer.
TURBULENT DISSIPATION RATE
For boundaries and volumes (initialization) with turbulence length scale or hydraulic diameter as input option, the
dissipation rate, (or the specific rate of dissipation, ) can be calculated as:
k- model

k- model
RANDOM INLETS
Under the BC/Turb Tab, select the Random Inlet check box to specify a Gaussian or time correlated randomization
of the inlet velocity components.
148

Boundary Condition - Turbulence Tab - Gaussian Random Option
Both the Gaussian and time correlated options randomly perturb the mean inlet velocity components over the
surface of the inlet boundary using a Gaussian profile of the root mean squared (RMS) turbulent intensities at each
time step. The time correlated option further specifies that the perturbation is correlated over a length of time.
WALLS
Wall-Roughness boundary condition has been implemented in the ACE+ code. The new feature allows one to
account for sand-grain roughness when the standard wall-function approximation is used.
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FORMULATION
Roughness will increase the drag over that on a hydraulically smooth surface. This increase is reflected in the
downward shift of the velocity profile presented in coordinates, as is demonstrated in Schlichting's
Boundary Layer Theory. Therefore, the logarithmic law for velocity distribution

(1)
which forms the basis of the Wall-Function approach is no longer valid in the presence of roughness. However,
presented in , rather than , the log-law is still valid in form for complete sand roughness,

(2)
where is the roughness height and E
0
is an empirical constant of 30.0. The above equation has been widely
used as the basis for roughness wall-function.
In order to generalize our standard wall-function approach in ACE+, equation 2 has been recast into the following
form:

(3)
Clearly, when the roughness equation reverts to the one for a smooth surface
(equation 1). At this level of , the size of the roughness is so small that all protrusions are contained within the
laminar sub-layer. The surface is regarded as hydraulically smooth. (In fact, Nikuradse's experiments show that
when is less than 5, roughened pipes have the same resistance as smooth pipe.) In implementing equation 3 in
the ACE+ code, the effect of roughness comes into play by setting the coefficient E to in the existing wall-
function method. In so doing, is evaluated through equation 2, and it is set to 30/9 once it falls below this value
for reasons discussed above.
ROTATING WALLS
Rotating walls, just like plain walls, can have a roughness height (RH) value assigned.
SYMMETRY
The symmetry boundary condition is a zero-gradient condition. There are no Turbulence Module related values for
symmetry boundary conditions.
INTERFACES
The interface boundary condition is used to allow two computational domains to communicate information. There
are no Turbulence Module related values for interface boundary conditions.
Interface boundary conditions can be converted to thin walls. See Thin-Wall Boundary Conditions and Arbitrary
Interface Boundary Conditions for details on other ways for computational domains to communicate.
150
THIN WALLS
The Thin Wall boundary condition is fully supported by the Turbulence Module. See Thin-Wall Boundary Conditions
for instructions on how to setup a thin wall boundary condition. The Turbulence Module treats a thin wall
boundary condition the same as a Wall boundary condition. See Boundary Conditions-Walls.
Under the Turbulence tab, there are inputs available for roughness height specification. This roughness height will
be applied to both sides of the thin wall boundary condition.
CYCLIC
The Cyclic boundary condition is fully supported by the Turbulence Module. See Cyclic Boundary Conditions for
instructions on how to setup a Cyclic boundary condition. There are no Turbulence Module related settings for the
Cyclic boundary condition.

INITIAL CONDITIONS
Click the Initial Conditions [IC] tab to see the Initial Condition Panel. See Control Panel-Initial Conditions for details.
constant values are specified, you must provide initial turbulence values. The values can be found under the
Turbulence (Turb) tab and the following variables must be set:
Turbulent Kinetic Energy (K)
Turbulent Dissipation Rate (D)
Eddy Viscosity (Nu(t)) for the Spalart Allmaras Model
RMS u', v', w' turbulent intensities for random initial conditions and LES
If a previous solution is used for restart and a random perturbation is desired, select the restart from RANS
checkbox. This will use the kinetic energy from the RANS calculation to perturb the velocity field.
Although, for a steady state problem, the Initial Condition values do not affect the final solution, reasonable values
should be specified so that the solution does not have convergence problems at start-up.
Because the turbulence values produce an effective viscosity, and increased viscosity can make the solution more
stable, sometimes it is useful to set somewhat larger values of K (or smaller values of D) to increase the initial
effective viscosity field.

SOLVER CONTROL
Click the Solver Control [SC] tab to see the Solver Control Panel. See Control Panel-Solver Controls for details.
The Solver Control page allows access to the various settings that control the numerical aspects of the CFD-ACE-
Solver as well as all of the output options. The Solver Control section includes
Output for LES
Solver Selection
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151
Under Relaxation Parameters
Variable Limits
Advanced Settings
OUTPUT FOR LES
Running Averages of the flowfield variables can be computed by setting the Start Timestep in the Large Eddy
Simulation (Averaging) output panel.
The Save LES Statistics option saves the running average variables for restart purposes. Only the variables that are
checked for Graphical Output will be saved. For continuation of the averaging process from restart data the
corresponding option must be checked under the Previous solution menu from IC Sources.
Under the Spatial Differencing tab, select the differencing method to be used for the convective terms in the
equations. Activating the Turbulence Module enables you to set turbulence equations. The default method is first
order Upwind. We recommend to always use the first order Upwind method for the turbulence equations as the
higher order schemes can produce convergence problems and do not increase the solution accuracy significantly.
See Spatial Differencing Scheme for more information on the different differencing schemes available. See
Numerical Methods-Central Differencing Schemes for numerical details of the differencing schemes.
SOLVER SELECTION
Under the Solvers tab, select the linear equation solver to be used for each set of equations. Activating the
Turbulence Module enables you to set turbulence equations. The default linear equation solver is the conjugate
gradient squared + preconditioning (CGS+Pre) solver with 50 sweeps. The default convergence criteria is 0.0001.
See Solver Selection for more information on the different linear equation solvers available. See Linear Equation
Solvers for numerical details of the linear equation solvers.
UNDER RELAXATION PARAMETERS
Under the Relaxation tab, select the amount of under-relaxation to be applied for each of the dependent (solved)
and auxiliary variables used for the flow equations. Activating the Turbulence Module enables you to set
turbulence variables, as well as the auxiliary variable, viscosity. See Under Relaxation Parameters for details on the
mechanics of setting the under relaxation values. See Numerical Methods-Under Relaxation for numerical details
of how under-relaxation is applied.
The turbulence equations use an inertial under relaxation scheme and the default values are 0.2. Increasing this
value applies more under relaxation and therefore adds stability to the solution at the cost of slower convergence.
The calculation of viscosity uses a linear under relaxation scheme and the default values are 1.0. Decreasing this
value applies more under relaxation and therefore adds stability to the solution at the cost of slower convergence.
TURBULENCE STARTUP CONTROL
Turbulent flow simulations can sometimes exhibit diverging behavior at the beginning of a calculation. The
Turbulent Start Control feature provides a method of constraining the change of turbulent viscosity at the start of
152
a simulation with the aim of eliminating the divergence. Inputs for the control appear when the check box is
selected and are shown below

Turbulence Start Control Inputs
The initial turbulent viscosity that will be used will be calculated from the Viscosity Ratio input and will be equal to
the Viscosity ratio times the molecular viscosity. This is contrasted to the normal calculation of the initial turbulent
viscosity from the initial values of the turbulence quantities. The default value of 1000 will usually have a
reasonably stabilizing effect on the calculations.
The Initial Iterations input is the number of iterations after startup for which the viscosity will be held constant at
the initial value.
The Transition Iterations input is the number of iterations over which to linearly transition from an unchanging
turbulent viscosity field (linear under-relaxation of 0.0) to a viscosity field under-relaxed at the previously specified
value of linear under-relaxation.
VARIABLE LIMITS
Under the Limits tab, set the minimum and maximum allowed variable values. CFD-ACE+ will ensure that the value
of any given variable will always remain within these limits by clamping the value. Activating the Turbulence
Module enables you to set limits for K, D, and Viscosity variables. See Variable Limits for details on how limits are
applied.
The default limits should be used. For the Turbulence Module however, it has been found that applying a
maximum limit on viscosity can sometimes help to get through some convergence problems. Ensure that you
check the solution to verify that the final solution is not constrained by the imposed limit (which could produce un-
physical results).
ADVANCED SETTINGS
In CFD-ACE+, by default, inertial under-relaxation of dependent variables is used to constrain the change in the
variable from one iteration to the next in order to prevent divergence of the solution procedure.
The default inertial relaxation method can be switched to the CFL based relaxation method by going to SC-->Adv
and checking the appropriate check boxes for each module.
The relaxation factor defined in SC-->Relax is used as the CFL multiplier. A general rule of thumb would be the
inverse value of usual inertial relaxation factor.
Effect of Value:
5 = Default Value
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OUTPUT
Click the Out tab to see the Output settings in the Control Panel. The output section includes:
Summary Output
Graphical Output
LES Output
SUMMARY OUTPUT
There are no summary outputs available for the Turbulence Module.
GRAPHICAL OUTPUT
Under the Graphics tab, you can select the variables to output to the graphics file (modelname.DTF). These
variables will then be available for visualization and analysis in CFD-VIEW. Activation of the Turbulence Module
allows output of the variables listed:
Turbulence Module Related Graphical Output
Variable Units
Turbulent Kinetic Energy m2/s2
Turbulent Dissipation Rate m2/s3
Turbulent Viscosity kg/m-s
Eddy Viscosity m2/s
Effective Viscosity (sum of turbulent and laminar
viscosity)
kg/m-s
Y+ (only output at walls) -
LES OUTPUT
The output variables available for LES are listed in the table.
LES Module Graphical Output
Variable Units Model *
Turbulent Intensities m/s S,D,LD
Y+ - S,D,LD
Eddy Viscosity m2/s S,D,LD
Strain Invariant 1/s S,D,LD
Vorticity 1/s S,D,LD
Dynamic Coefficient - D
154
Ctau - LD
Ceps - LD
SGS Kinetic Energy m2/s2 LD
SGS Dissipation Rate m
2
/s
3
LD
Test Filter Kinetic Energy m2/s2 LD

m/s S,D,LD
*
S - Smagorinsky
D - Dynamic
LD - Localized Dynamic

Post Processing
CFD-VIEW can post-process the turbulence solutions. Two important quantities that need to be looked at in the
graphical output are the level of turbulent kinetic energy (or turbulent viscosity) and y
+
. Turbulence levels are high
in regions where the rate of strain is high, such as near-wall regions and regions of flow re-circulation and
stagnation. The values of y
+
at the walls are good indications of the level of grid refinement near the wall. A
complete list of post processing variables available as a result of using the Turbulence Module is shown in the table
below.
D
Dissipation Rate(k-w model)
Specific rate of dissipation (k-w model)
m2/s3
s
-1

K Kinetic energy m2/s2
ED_VIS Eddy Viscosity (Spalart-Allmaras model) m2/s
VIS_T Turbulent Viscosity kg/m-s
YPLUS Yplus values -
Ywall * Distance to nearest wall m
* Ywall is only computed for the following four models: K Epsilon-Two Layer, K Epsilon - Low Re (Chien), SST K
Omega, and the Spalart-Allmaras.

Which turbulence model should I choose?
This really depends upon your need. If you just want to consider the overall effect of turbulence on the mean
flow field, rather than some fine details, you may choose one of the high Reynolds Number models that are
more robust and cost-effective. In this case, the standard k- model can be chosen for most problems. If there
is separation or strong recirculation (such as with flow around a bluff body), the RNG or RKE models are better
choices. For flows with strong stagnation the Kato-Launder model becomes the better choice. On the other
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155
hand, If your are interested in fine details such as heat transfer coefficients or viscous wall friction, you should
choose one of the low Reynolds Number turbulence models.
How do I activate the RKE Model and what are the usage guidelines for this model
If the RKE Model is chosen, then by its formulation, it must always be used with appropriate wall functions,
such that the y+ value is no less than 11.5, and preferably closer to 30, 60, or 80, and with the same guidelines
and limitations that apply for any High Reynolds Number k- model.
The RKE model can be activated from the GUI as a separate new turbulence model, and the chosen wall
function can also be selected from the GUI just as it would be for all other turbulence models that require a
wall function. The wall functions that can be chosen for the RKE model are currently the following: (i) the
Standard Wall Function; (ii) the Two-Layer Wall Function; and (iii) the Non-Equilibrium Model.
If the RKE model is activated in conjunction with the multiple reference frame (MRF) capability, then an
additional switch button appears to enable the user to switch the MRF either "on" or "off" for each wall patch,
to either turn on the MRF capability for the RKE model or to turn it off, respectively, for that wall patch (with
"on" signifying rotation, and "off" signifying no rotation).
The RKE Model runs in parallel mode, and with all the other modules that are currently coupled with the
turbulence module.
How do I specify initial turbulent quantities?
For steady-state simulations, the initial conditions will not affect the final solutions. But they may affect
numerical stability. It has been found that a low level of turbulence intensity helps convergence. Generally,
you may set turbulent kinetic energy, k, to be one percent of the initial or inlet mean kinetic energy. Then you
may specify a value for e for which the calculated turbulent viscosity is about 20 times the laminar viscosity.
For transient calculations, since the initial conditions will affect the final results, ideally you should specify
values for turbulence quantities based on experimental data whenever they are available. If they are not
available, you may follow the above suggestions for steady-state simulations.
How do I specify turbulence quantities at inlet boundaries?
For simulations or regions where convective transport is considerably greater than turbulence production
(usually occur in the absence of strong mean flow velocity gradients) it is the inlet conditions of turbulent
quantities that determine the overall level of turbulent viscosity. Again, you may follow instructions as given
for the initial conditions.
How do I specify turbulent quantities at outlet boundaries?
When flow goes out at the outlet, zero-gradient boundary conditions are used for the turbulence quantities.
Only when flow comes back into the computational domain are the boundary values of turbulence quantities
used. Specification of boundary values may also follow the above suggestions for the inlet BCs.

Examples
The following tutorials use the Turbulence and Flow Modules exclusively:
Tutorial 2, Turbulent Flow Past a Backward Facing Step in Tutorial Manual, Volume II.
The following tutorials use the Turbulence and Flow Modules in conjunction with one or more other Modules:
156
Tutorial 7, Turbulent Mixing of Propane and Air in Tutorial Manual, Volume II, (with and without
reactions).

References
Avva, R.K., and Sundaram, S., "Numerical Simulation of Surface Pressure Fluctuations in Complex Geometries."
CFDRC SBIR Phase II Final Report, Navy Contract N000114-98-CO416, CFDRC Report No. 480316, 1995.
Bredberg, J., (2000), On the Wall Boundary Condition for Turbulence Models, Chalmers University of Technology
Goteborg, Sweden
Chen, H. C., and V. C. Patel., "Near-Wall Turbulence Models for Complex Flows Including Separation." AIAA Journal
26.6 (1988): 41-648.
Chien K.Y., "Prediction of Channel and Boundary-Layer Flows with a Low Reynolds Number Turbulence Model."
AIAA Journal 20.1(1982): 33-38.
Ciofalo, M., and Collins, M.W., "k- Predictions of Heat Transfer in Turbulent Recirculating Flows Using an
Improved Wall Treatment. Numer. Heat Transfer 15(1989): 21-47.
Craft T. J., Gerasimov, A. V., Iacovides H., Launder B. E., (2002), Progress in the generalization of wall-function
treatments, Int. J. Heat and Fluid Flow 23, 148-160.
Germano, M., (1992), "Turbulence: The Filtering Approach." J. Fluid Mechanics 238, pp. 325-336.
Givi, P., (1989), "Model Free Simulations of Turbulent Reactive Flows." Prog. Energy Combust. Sci., 15, pp. 1-107.
Guzengar, D., Francescatto, J., Guillard, H., Dussauge, J.-P. 1999, Variations on a kepsilon turbulence model for
supersonic boundary layer computations, Eur. J. Mech.B/Fluid 18 713-738.
Gutmark E and Wygnanski I. The planar turbulent jet, Journal of Fluid Mechanics, 73(3), 465-495, 1976.
Hellsten, A., "Extension of the k--SST turbulence model for flows over rough surface. AIAA-97-3577.
Kim, S.-E. and Choudhury, D., (1995) A near-wall treatment using wall functions sensitized to pressure gradient.
ASME FED Separated and Complex Flows. ASME, 217, 273 279.
Kim, W., and Menon, S., (1997), "Application of the Localized Dynamic Subgrid Scale Model to Turbulent Wall-
Bounded Flows." AIAA paper 97-0210.
Launder, B.E., and Spaulding, D.B., "The Numerical Computation of Turbulent Flows. Comp. Methods for Appl.
Mech. Eng. (1974):3 269-289.
Lilly, D.K., (1992), "A Proposed Modification of the Germano Subgrid Scale Closure Method." Phys.Fluids 4, pp. 633-
634.
Menter., F.R., "Zonal two equation k- turbulence models for aerodynamic flows." AIAA-93-2906.
Modules
157
Menter, F. R., "Two-Equation Eddy-Viscosity Turbulence Models for Engineering Applications," AIAA Journal, Vol.
32, No. 8, August 1994, pp. 1598-1605.
NASA Langley Research Center. Turbulence Modeling Resource [Internet]. Last Updated: 29 August 2012.
http://turbmodels.larc.nasa.gov/wilcox.html.
Pope, Stephen B. Turbulent Flows, Cambridge UK. Cambridge University Press, Aug 10, 2000 - 806 p.
Sarkar S. and Balakrishnan L., 1990, Application of a Reynolds stress turbulence model to the compressible shear
layer, NASA Report-ADA-227097.
Sarkar S., Erlebacher G., Hussaini M.Y., Kreiss H.O., The analysis and modelling of dilatational terms in compressible
turbulence, ICASE Report 89-1789, 1989.
Shih, T.-H. , Liou, W. W. ,Shabbir, A. , Yang, Z. and Zhu, J. A New k-e Eddy-Viscosity Model for High Reynolds
Number Turbulent Flows - Model Development and Validation, Computers and Fluids, 24(3): 227-238,
1995.
Smagorinsky, J., (1963), "General Circulation Experiments with the Primitive Equations, I. The Basic Experiment."
Monthly Weather Review 91, pp. 99-96.
Spalart, P.R., and Allmaras, S.R., "A One-Equation Model for Aerodynamic Flows. AIAA Journal 92:439. Turbulent
Mixing of Propane and Air, CFD-ACE Tutorial, ESI-CFD, Inc, AL, 2009.
Tennekes, H. and J. L. Lumley, A First Course in Turbulence, MIT Press, Cambridge, MA (1972)
W. C. Reynolds. Fundamentals of turbulence for turbulence modeling and simulation, Lecture Notes for Von
Karman Institute Agard Report Number 755, 1987.
Wilcox D.C., 1992, Dilatationdissipation corrections for advanced turbulence models, AIAA J. 30 (1992) 2639
2646.
Wilcox, D. C., "Formulation of the k-omega Turbulence Model Revisited," AIAA Journal, Vol. 46, No. 11, 2008, pp.
2823-2838
Wilcox, D. C., Turbulence Modeling for CFD, 1st edition, DCW Industries, Inc., La Canada CA, 1993.
Wilcox, D. C., Turbulence Modeling for CFD, 2nd edition, DCW Industries, Inc., La Canada CA, 1998.
Wilcox, D. C., Turbulence Modeling for CFD, 3rd edition, DCW Industries, Inc., La Canada CA, 2006.
Yakhot, V., Orszag, S.A., Thangam, S., Speziale, C.G., Gatski, T.B., "Development of Turbulence Models for Shear
Flows by a Double Expansion Technique. Phys. Fluids A 4.7 (1992): 1510-1520.
Yakhot, V., and Orszag, S.A., "Renormalization Group Analysis of Turbulence. J. Sci. Compute. 1.1(1986) 3-51.
Zeman O., Dilatation dissipation: the concept and application in modeling compressible mixing layers, Phys. Fluids
A-Fluid 2 (1990) 178188.

158
Chemistry
Introduction
The Chemistry Module enables you to solve mixing and reacting flow problems. Activating the Chemistry Module
implies the solution of the mixture or species mass fractions, (the latter requiring solution of additional mass
transport equations). If you activate liquid chemistry, instead of solving transport equations for mass fractions,
transport equations for molar concentration are solved. You can use the Chemistry Module to study systems
where both surface and gas-phase reactions occur. Reactions involving charged species (encountered in plasma
reactors) can also be studied. You can also use it to study electrochemistry problems such as fuel cells of those
involving charged particle species transport in the liquid phase. (See Applications: Electrochemistry for details.)
This sectiontopic includes the following subjects:
Applications
Features
Limitations
Theory
Implementation
References
Applications
Mixing and reacting flows are encountered in a wide variety of applications such as combustors, chemical and
plasma reactors, and gas-turbines. A detailed model of the velocity and temperature field and species
concentrations can greatly aid the design, optimization, and control of these systems. You can use the Chemistry
Module to do the following:
Study processes such as deposition and etching that are vital in semiconductor processing applications.
Run mixing-only cases and gas-phase and/or surface reactions prescribed within the volumes and/or at
surfaces.
Work with other CFD-ACE+ modules to study multi-physics problems.
Topics in this section include the following:
Mixing Only
Mixing with Gas Phase Reactions
Mixing with Surface Reactions
Multi-Physics Applications
MIXING ONLY
Use the Chemistry Module to simulate mixing two or more inert species or mixtures, and to obtain the spatial and
temporal variation of the species concentrations.
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159
MIXING WITH GAS PHASE REACTIONS
You can use the Chemistry Module to study systems involving chemical reactions. Two examples are combustion
problems and semiconductor process chamber simulations. A transport equation is solved for each mixture or
species with a source term representing the net rate of production or depletion of the mixture or species. The
reactions can take the form of instantaneous, equilibrium, or finite-rate mechanisms. For combustion problems,
several reduced mechanisms are available.
For combustion problems several reduced mechanisms are available. See the Database Manager.
MIXING WITH SURFACE REACTIONS
Use the Chemistry Module to model surface reactions occurring in chemical vapor deposition (CVD) systems.
MULTI-PHYSICS APPLICATIONS
The Chemistry Module is often used with (and is required by) many of the other modules in CFD-ACE+ to perform
multi-physics analyses. Some of the more commonly added modules are listed below. Examples of these types of
applications are given in each modules chapter.
Flow
Turbulence
Heat Transfer (with or without radiation)
User Defined Scalars
Spray
Plasma
VOF
Electric
Features
The Chemistry Module has many inherent features which may or may not be activated for any given simulation.
This section includes the following topics:
Solution Approach
Mass Diffusion Options
Gas Phase Reactions
Surface Reactions
Coupled Solver
Unsteady Combustion
SOLUTION APPROACH
The Chemistry Module has two solution approach options: Mixture Mass Fractions and Species Mass Fractions.
Each approach has its advantages and disadvantages and they are briefly described below.
160
MIXTURE MASS FRACTIONS
The Mixture Mass Fraction approach requires a solution of fewer transport equations than the Species Mass
Fraction option. However, some models and fluid property options are not available for the Mixture Mass Fraction
approach. The Mixture Mass Fraction approach is usually used for pure mixing problems and combustion reaction
problems involving reactions which are either in equilibrium, very fast (instantaneous), or can be modeled with a
single global finite-rate reaction step. Diffusivity of individual species is not accounted for with this option since all
mixtures are considered to have the same valve. The mixture mass fraction approach can be used to model
turbulence/chemistry interaction through either eddy-breakup or assumed pdf methods. Models for CO oxidation
and NOx production are also available.
SPECIES MASS FRACTIONS
The Species Mass Fraction approach is the most general approach and encompasses all problems that can be
solved using the Mixture Fraction approach except for models that include turbulence/chemistry interaction. The
Species Mass Fraction approach requires the solution of a transport equation for every species in the system. This
approach is required for:
Multi-component diffusion problems
Surface reaction problems
A multi-step finite rate gas-phase reaction
MASS DIFFUSION OPTIONS
There are two options available for mass diffusion: constant Schmidt number and multi-component diffusion. The
multi-component diffusion model is only available when the Species Mass Fraction solution approach has been
selected.
Species Conservation Options: When species diffuse at different rates, their mass fractions do not automatically
add up to unity, and some corrections have to be invoked to guarantee species conservation. The following options
are available:
None: no corrections are invoked, and species mass fractions may not add up to unity. This option is
equivalent to not invoking conservation at all.
Reference Specie: If mass fractions do not add up to unity, the mass fraction of the reference species is
adjusted to enforce conservation.
Stefan-Maxwell: Species conservation is enforced by employing the Stefan-Maxwell equations. This is the
most rigorous of all the approaches, but is computationally more expensive.
GAS PHASE REACTIONS
The Chemistry Module contains the following gas phase reaction models:
Instantaneous Reaction Model (for Mixture Mass Fraction approach)
Equilibrium Reaction Model (for Mixture Mass Fraction approach)
Finite-Rate Model (for Mixture Mass Fraction approach)
Finite-Rate Model (for Species Mass Fraction approach)
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161
Eddy Breakup Model
Prescribed PDF Model
All of these gas phase reaction mechanisms are setup using the Reaction Manager. See the Database Manager for
details.
INSTANTANEOUS REACTION MODEL
The Instantaneous Reaction Model assumes that a single chemical reaction occurs and that it proceeds
instantaneously to completion. You can only use this model if the Mixture Mass Fraction solution approach has
been selected. The mixture fraction assumed PDF model may be used with an instantaneous reaction.
EQUILIBRIUM REACTION MODEL
The Equilibrium Reaction Model (Pratt and Wormeck, 1976) assumes that chemical reactions are so fast that the
mixture is in chemical equilibrium. The main difference between this model and the instantaneous model is that
the user does not have to specify a stoichiometrically balanced reaction. The composition (stoichiometry) is
determined by minimizing the Gibbs energy of the system. You can only use this model if the Mixture Mass
Fraction solution approach has been selected.
FINITE-RATE MODEL (FOR MIXTURE SOLUTION)
The Finite-Rate Model (for mixture mass fraction approach) enables you to specify a single reaction step which
proceeds at a finite-rate. This model is restricted to two reactant species. The primary difference between this
finite-rate model and the instantaneous model is that the mass fraction of fuel is calculated by solution of a
transport equation with a source term due to chemical reaction for the finite-rate model. The mass fractions of the
other species are calculated from the mixture fractions and the mass fraction of fuel. This model can only be used
if the Mixture Mass Fraction solution approach has been selected. Turbulence/chemistry interaction can be
accounted for using either the eddy breakup or assumed PDF models discussed below.
If a multi-step reaction is desired then the Species Mass Fraction approach must be used and hence the Finite-Rate
Model for Species Solution is appropriate.
FINITE-RATE MODEL (FOR SPECIES SOLUTION)
The Finite-Rate Model (for Species Mass Fraction approach) enables you to specify any number of reaction steps
which each proceed at a finite-rate. This model does not have any restrictions on the number of reactant species
and third-body effects can also be included. For plasma reactions, an electron-induced reactions can be specified.
This model can only be used if the Species Mass Fraction solution approach has been selected.
Two options are available to specify the type of finite rate reactions. If the Mass Fraction option is selected, the law
of mass action is used to compute the reaction rates. The backward rate (if specified) is calculated by assuming
equilibrium. The reactant and product exponents are equal to their stoichiometric coefficients. If you select the
General Rate option, the law of mass action is not used, and the reactant and product exponents can be arbitrary.
If you specify backward reaction, the backward reaction rate can be computed using prescribed values, or by using
equilibrium.
EDDY BREAKUP MODEL
You can use the eddy breakup model for turbulence-combustion interaction for turbulent flows, with any of the k-
e turbulence models, and with the mass fraction finite-rate reaction model. This model limits the reaction rate
where turbulent mixing controls the mixing of segregated reactant species or of premixed reactants and hot
products.
162
PRESCRIBED PDF MODEL
The equations solved by CFD-ACE+ for turbulent reacting flows are transport equations for density-weighted mean
values. However, auxiliary variables such as density and temperature are really nonlinear functions of the
composition. These variables can be calculated more accurately by integrating the product of the variable of
interest and the density-weighted joint composition probability density function (PDF) over the range of
composition values. The source terms for finite-rate reactions are highly nonlinear and should be calculated
similarly. The shape of a PDF for the mixture fraction can be prescribed (assumed) in CFD-ACE+ to model turbulent
combustion when separate fuel and air (oxidizer) mixtures are defined.
SURFACE REACTIONS
The surface reaction models allow the calculation of deposition, etching, or catalytic reactions at surfaces and
hence can model systems where these processes are of importance.
All surface reactions can be specified using a multi-step finite-rate reaction mechanism. The reaction rates of
individual steps can be computed either by using the sticking coefficient model, or by using a general finite-rate
expression. In CFD-ACE+, steps involving these two approaches can be mixed. Reaction mechanisms involving
surface-adsorbed species and site coverages can be modeled using this feature. For problems involving plasma
(i.e., when the plasma module is turned on), it is also possible to model neutralization of charged species on the
walls, in conjunction with regular neutral species reactions.
All of the surface reaction mechanisms are setup using the Surface Reaction Manager. See Database Manager-
Surface Reaction for details.
COUPLED SOLVER
In multi-step finite rate reactions, it is possible that one of the reaction steps proceeds at a rate that is orders of
magnitude higher than the other reactions. The numerical solution of the system of equations describing the time-
evolution of the various species is fraught with difficulties. A system of differential equations with widely varying
time constants is called stiff. The Chemistry Module can handle both stiff and non-stiff systems. Select the Coupled
Solver option if the reaction set under consideration has some fast transients.
When the Coupled Solver is turned on, the transport equations for all the species are solved in a coupled manner,
rather than in a segregated manner. The convergence is generally slower but more stable. It is suitable for all types
of chemistry, not just surface chemistry. There is no relaxation associated with the coupled solver.
UNSTEADY COMBUSTION
For unsteady reactive flow simulations a few methodologies specific to combustion problems are available to
either accelerate the calculations or to increase the accuracy level of the results. In the case of complex reaction
mechanisms, the Laminar Chemistry Operator Splitting option allows you to use the In Situ Adaptive Tabulation
(ISAT) method and/or the Staggered Chemistry solution approach to considerably expedite the numerical
simulation.
For Large Eddy Simulation, an accurate sub-grid chemistry closure (the Linear Eddy Model) is available along with
the ISAT and Staggered Chemistry options.
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163
Limitations
The Chemistry Module does include a few limitations:
The diffusion coefficient (G) is same for all the mixture fractions in the mixture fraction option of the
Chemistry module.
The Instantaneous Chemistry Model is valid when the mass diffusivity of all species is equal.
The Single-Step Finite Rate Chemistry Model is applicable only to two reactant species.
The LEM sub-grid model is applicable only to the species option of the Chemistry module.
Theory
INTRODUCTION
The Chemistry Module enables you to model mixing and reacting flow systems. This Theory section discusses the
following topics:
Basic Definitions And Relations
Gas Phase Reaction Models
Surface Reaction Models
Combustion Interaction
DEFINITIONS AND RELATIONS
Calculation of reactive flow requires the consideration of both stoichiometry and reaction kinetics. Stoichiometry is
the description of the conservation of mass and elements. Reaction kinetics is the description of the individual
steps that make up a chemically reacting system and the specification of the rates at which those steps progress.
A distinction will be made between elementary and global reactions. A global reaction is one such as:
CH
4
+ 2 O
2
CO
2
+ 2 H
2
O (1)
which is correct in the stoichiometric sense, because all elements are conserved. This global step does not describe
the true path of methane combustion, which is made up of many elementary reaction steps:
CH
4
+ H x CH
3
+ H
2
(2)
Elementary reactions describe the intermediate steps in a chemical reaction, which are representative of actual
collisions between molecules.
The Definitions and Relations section includes:
164
Composition Variables
Chemical Rate Expressions
Third Body Reactions
Mixture Fractions
COMPOSITION VARIABLES
Several different composition variables are used for flow with mixing or reaction. The mass fraction of species i in a
multi-component system, Y
i
, is defined as the mass of the ith species per unit mass of the mixture. Similarly, the
mole fraction x
i
is defined as the number of moles of the i
th
species per mole of the mixture. The mole and mass
fractions are related to each other by the molecular weight of the i
th
species, M
i
, and the mixture molecular
weight, M.

(3)
The mixture molecular weight is given by:

(4)
The molar concentration of species i, c
i
, is defined as the number of moles of the i
th
species per unit volume. It is
related to Y
i
as:

(5)
where , the mixture density, is computed from the equation of state.
The number density (#/m
-3
) of a species i, is obtained by multiplying the molar concentration with Avogadros
number (6.023x1023 1/mol). The number of moles of species i per unit mass, n
i
, is defined as:

(6)
and is a useful quantity in converting concentration units, as can be seen by examining equations 3 through 5. The
partial pressure of species i in a mixture of gases is defined as:

(7)
CHEMICAL RATE EXPRESSIONS
A system of N
rxn
chemical reactions involving N
sp
species can be expressed in a general notation by

(8)
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165
where
i
is the chemical symbol for species i, '
ij
and ''
ij
are the forward and reverse stoichiometric coefficients
for the i
th
species in the j
th
reaction. Equation 8 can be written more compactly as:

(9)
where
ij
= ''
i
-'
ij
. The chemical reaction must be balanced (i.e., the total number of atoms of each element must
be the same on both sides of equation 8). The stoichiometric coefficients are integers for elementary reactions and
are normally 0, 1, or 2. Elementary reactions usually involve no more than four species, so the array of
stoichiometric coefficients is sparse.
The nomenclature given above is illustrated in the following example. A system containing the species H
2
, H
2
O, CO,
CO
2
, O
2
, and N
2
may have the following reactions:
CO + H
2
O = CO
2
+ H
2

2 H
2
+ O
2
= 2 H
2
O
For this system the stoichiometric coefficients for the above reactions are:
i
v'
i1
v'
i2
v"
i1
v"
i2

H
2
0 2 1 0
H
2
O 1 0 0 2
CO 1 0 0 0
CO
2
0 0 1 0
O
2
0 1 0 0
N
2
0 0 0 0
The molar production rate of species i due to chemical reaction is

(10)
The rate-of-progress variable for the j
th
reaction, q
j
, can be generally expressed as:

(11)
where (k
f)j
and (k
r)j
are temperature-dependent forward and reverse rate coefficients, and and are
constants.
For elementary reactions which obey the mass action law, = and = where and are the
stoichiometric coefficients defined in equation 8.
166
The concentration exponents in equation 11 are not necessarily related to the stoichiometric coefficients for global
reactions.
The rate coefficients are assumed to have an Arrhenius form:

(12)
where:
A = pre-exponential constant
n = temperature exponent
E
a
/R = activation temperature
m = exponent on pressure dependency
where A, n and E
a
/R are constants for each reaction. (The subscript j has been deleted for clarity.) The units of the
reaction rate given by equation 11 are (moles/volume/time). The units of A, therefore, depend on the exponents
of the molar concentrations in equation 11. Note that units for concentration reported in the literature are
typically g-moles/cm
3
, while the units used in CFD-ACE+ are kg-moles/m
3
. In other words, for a simple reaction of
the form

(13)
the rate of the reaction is expressed as

(14)
where is expressed in kmoles/m
3
s.
The units on A
p
are dependent upon , , and n as shown below:

(15)
The reverse rate coefficient can be obtained from the equilibrium constant, K
c
, for reactions obeying the law of
mass action:

(16)
The equilibrium constant (actually a function of temperature) can be calculated from thermodynamic data:

(17)

where:
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167
p
0
= reference pressure of one atmosphere

= Gibbs free energy of species i at one atmosphere.
THIRD BODY REACTIONS
Elementary reactions are sometimes written with a third body, usually designated with the symbol M, and can be
any species. For example:
H + O
2
+ M = HO
2
+ M
The rate-of-progress variable for these reactions is:

(18)
\where
ij
is third body efficiency and
ij
is order for third-body.
MIXTURE FRACTIONS
Flows with mixing or reaction can be calculated by solving transport equations for the mass fraction of all (or all
but one) species. The number of variables needed to calculate the flow can be reduced, in certain cases, by
introducing variables referred to as mixture fractions. A mixture is defined as a combination of species with a fixed
composition. For example, a mixture designated air may have a composition of 23.2% O
2
and 76.8% N
2
by mass
whereas a mixture designated fuel may have a composition of 100% CH
4
.
Each mixture in CFD-ACE+ is tracked with a mixture fraction variable, which is governed by the general transport
equation

(19)
In the preceding equation f
k
represents the mixture fraction for the k
th
mixture. Note that this equation contains
no source terms due to chemical reaction. The only source term is due to the evaporation of spray droplets. The
diffusion coefficient () is the same for all mixture fractions.
Mixture fractions are normally associated with one or more inlet boundaries and normalized such that the value is
1 for the boundaries associated with that mixture and 0 for other boundaries. A mixture fraction is also associated
with the evaporating spray droplets. With this convention, the sum of mixture fractions over all defined mixtures is
unity. Since the mixture fractions sum to unity, K - 1 mixture fraction equations will have to be solved when K
mixtures are defined.
Equation 19 is linear in f
k
and, therefore, also applies to linear combinations of the mixture fractions. The overall
continuity equation is recovered by summing equation 19 over all mixtures. Let x
ik
denote the mass fraction of the
i
th
species in the k
th
mixture. It is easily shown that when equation 19 is multiplied by x
ik
for each mixture fraction
and summed over all mixture fractions, the following equation is obtained.
168

(20)
where:

(21)
This is the transport equation for the mass fraction of a non-reacting species, showing that composition can be
calculated from the mixture fractions using equation 21 when the diffusion coefficients of all species are equal.
The boundary conditions for the mixture fractions are defined such that the boundary conditions for the mass
fractions are satisfied by equation 21 as well. The effect of mass diffusivity differences among different species is
negligible in most turbulent flows at moderate to high Reynolds numbers (convection-driven flows). The use of
mixture fractions normally reduces the number of variables to be solved because the number of mixtures is usually
less than the number of species.
Mixture fractions are also used with certain reaction models to calculate the composition of reacting flows.
GAS PHASE REACTION MODELS
The following gas phase reaction models are available:
Instantaneous Chemistry Model (for Mixture Mass Fraction approach)
Equilibrium Model (for Mixture Mass Fraction approach)
Finite-Rate Model (for Mixture Mass Fraction approach)
Finite-Rate Model (for Species Mass Fraction approach)
INSTANTANEOUS CHEMISTRY MODEL
In the instantaneous chemistry model, the reactants (species on the left-hand side of equation 8) are assumed to
react completely upon contact. The reaction rate is infinitely rapid and the reactants cannot exist at the same
location. The following discussion will be limited to the case of two reactants, which are commonly referred to as
fuel and oxidizer, and one reaction step. A surface (flame sheet) separates the two reactants. The rate of reaction
is controlled by the rate at which reactants are transported to this surface.
The mass fractions of all species are only functions of the mixture fractions. The mass fractions for the
instantaneous chemistry model are calculated by first using equation 21 to calculate the composition that would
occur without the reaction. The unreacted composition, denoted by the superscript "u, is given by

(22)
The change in composition due to the instantaneous reaction is then added to the unreacted mass fractions, as
described below. This approach is valid when the mass diffusivity of all species are equal.
A stoichiometrically correct reaction step needs to be specified. Consider a single reaction between
1
(fuel) and
2

(oxidizer) to produce an arbitrary number of product species.
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169

(23)
Since only one reaction is being considered, the subscript referring to the reaction step has been omitted. The
reaction is a global step, so the stoichiometric coefficients do not have to be integers. For example,
C
3
H
8
+ 4.9 O
2
= 2.9 CO
2
+ 0.1 CO + 3.9 H
2
O + 0.1 H
2

The mass of species i produced per mass of fuel consumed by the reaction is:

(24)
The stoichiometric coefficients in equation 24 are for the overall reaction and, therefore, positive for product
species and negative for fuel and oxidizer. Positive values of r
i
indicate production and negative values indicate
consumption. The instantaneous reaction consumes either all the fuel or all the oxidizer, whichever is limiting. The
amount of fuel that is consumed is:

(25)
The change in each species due to the reaction is proportional to the change in fuel, with the proportionality
constant given by equation 24. The mass fraction of each species is then given by:

(26)
The k
th
mixture fractions. k-1 transport equations must be solved for the mixture fractions. These equations have
no source terms due to chemical reactions.
EQUILIBRIUM MODEL
In the equilibrium chemistry model, as in the instantaneous reaction model, the composition is determined from
the solution of transport equations for mixture fraction variables. This model assumes chemical reactions are so
fast that the mixture is in chemical equilibrium. The main difference between this model and the instantaneous
model is that the user does not have to specify a stoichiometrically balanced reaction step. The composition is
determined by minimizing the Gibbs energy of the system.
Chemical equilibrium is reached at constant temperature and pressure when the Gibbs energy is minimized. The
Gibbs energy per unit mass of a system with N species is:

(27)
where:
i
= the chemical potential of species i (or the particle molar Gibbs energy)

= the standard state chemical potential
p0 = is a reference pressure of 1 atmosphere.
170
Since the chemical potential is a function of temperature and pressure, the Gibbs energy is minimized at constant
T and P for the right combination of n
i
. Elements must be conserved by the change in composition, which adds
additional constraints to the system:

(28)
where:
a
ij
= the number of atoms of element j in species i
M = the total number of elements in the system
b
j
= total number of moles of element j per unit mass
The composition that minimizes the Gibbs energy while satisfying the element balances is obtained by introducing
the function:

(29)
The quantities
j
are termed Lagrangian multipliers. Because equation 28 must be satisfied to conserve elements,
the second term on the right side vanishes and the composition that minimizes also minimizes G. Differentiating
equation 29 with respect to n
i
gives:

(30)
Differentiating equation29 with respect to
i
gives:

(31)
Setting equations 30 and 31equal to zero gives N + M equations to be solved to give the composition at chemical
equilibrium. With some algebraic rearrangement, this yields the following:

(32)

(33)
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171
Equation 32 is simplified as shown below:

(34)
Substituting equation34 into equation 33 yield the following:

(35)
Thus we have M nonlinear algebraic equations for the unknown values of Z
j
. The values of b
j
are calculated from
the mixture fractions using equation 21, giving:

(36)
An iterative Newton method is used to solve the system of equations for fixed values of pressure and temperature.
The values of c
j
are calculated from equation 103. An updated temperature is calculated from static enthalpy and
the new values of c
j
. New values of R
j
, which depend on temperature, are calculated on each iteration. The
iteration process continues until convergence is achieved.
FINITE-RATE MODEL (FOR MIXTURE SOLUTION)
In the finite-rate chemistry model, as the name implies, a single reaction proceeds at a finite rate. The reaction
stoichiometry is specified in the same manner as in the instantaneous chemistry model (equation 23). The model is
restricted to two reactant species. In addition to the stoichiometry, a rate expression must be specified. The
primary difference between the finite-rate and instantaneous models is that the mass fraction of fuel is calculated
by solution of a transport equation with a source term due to chemical reaction for the finite-rate model. The mass
fractions of the other species are calculated from the mixture fractions and the mass fraction of fuel.
The molar production rate of species i due to the single-step reaction is:

(37)
An Arrhenius form ( equation 12) is used for the reaction rate coefficient. The reaction is irreversible (i.e., the
reverse rate coefficient is zero). As this is a global model, the concentration exponents do not have to be the same
as the stoichiometric coefficients. The transport equation for the mass fraction of fuel, Y
i
, is

(38)
Transport equations are solved for K - 1 mixture fractions and the mass fraction of fuel. The mass fractions of the
other species are calculated by first calculating the composition of the unreacted mixture and then adding the
change in composition due to the reaction.
172

(39)
where Y1 =( Y1)u - Y1 and r
i
is given by equation 93. The only difference between equation 39 for the finite-
rate chemistry model and equation 26 for the instantaneous chemistry model is that the mass fraction of fuel is
calculated from a transport equation in the finite-rate model.
Transport equations for mass fractions of species other than fuel are not solved, but can be derived from the
transport equations for the fuel mass fraction and the mixture fractions.
FINITE-RATE MODEL (FOR SPECIES SOLUTION)
This finite-rate model allows for specification of single or multiple reaction steps (see equation 8) to model the
process. This multi-step mechanism can be generally represented as:

(40)
The multi-step reaction model does not use the concept of mixture fractions that are used in the other chemistry
models. Transport equations are solved for the mass fraction of N
sp
species. The transport equation for species i is:

(41)
The diffusive flux of species i, J
ij
, includes ordinary diffusion driven by concentration gradients and, optionally,
thermal diffusion driven by temperature gradients. The mass diffusivity of individual species do not have to be
equal with this chemistry model. The production rate of species i,i , is given by equation 10.
The source term is linearized to improve convergence.

(42)
where n and n+1 denote the iteration at which the corresponding quantity is evaluated. There are two methods
available for the solution of equation 41. The first uses the full Jacobian array in equation 42 and couples the
solution of all mass fractions in a point-iterative equation solver. The second method only uses the diagonal
elements of the Jacobian array and solves each mass fraction equation sequentially with a whole field equation
solver.
This chemistry model cannot be used with liquid spray because the mass source terms due to evaporation are not
included in the transport equations.
SURFACE REACTION MODELS
The surface reaction models allow the calculation of deposition, etching, or catalytic reaction at surfaces. The
surface reaction provides a boundary condition for the mass fractions of species in the fluid, rather than a source
term in the transport equations. The general form of the surface reaction considered in CFD-ACE+ is:
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173

(43)
where:
a
ij
= gas species stoichiometric coefficient
b
ij
=
adsorbed species stoichiometric
coefficient
c
ij
= bulk species stoichiometric coefficient
N
g
= total number of gas-phase species
N
s
= total number of adsorbed species
N
b
= total number of bulk (deposited) species
For this reaction, the surface reaction rate may be expressed as:

(44)
where k
fj
represents forward rates and k
rj
represents reverse rates.
As seen from the above expression, the surface reaction rate is assumed to be independent of the concentration of
the bulk species.
The gas-phase concentrations at the surface are expressed as:

(45)
and the surface concentrations are expressed as

(46)
where:
w
= gas -phase mass density in kg/m
3

s
= surface site density in kmol/m
2

= gas-phase mass fractions adjacent to the wall
Xi
= surface site fractions
174
The mass flux of reacting species to the surface (or away from the surface for species produced by the reaction)
equals the rate at which the species is consumed (or produced) by the reaction on the surface.
A species flux balance at the reacting surface yields

(47)

(48)
where, the left-hand side of equation 47 is the diffusive flux of species i normal to the surface and the right-hand
side of equation 47 is the production rate of species i per unit area of surface, on a mass basis. Equations 47 and 48
are solved by coupled Newton-Raphson iterations.
The reaction (mass) flux can be computed by using two different approaches, namely the sticking coefficient
method and the general rate method. The sticking coefficient method evaluates the production rate based on
sticking probability and precursor thermal flux, while the finite-rate chemistry uses the kinetic expression (see
equation 44) to evaluate the reaction rate.
For sticking coefficient expression, surface reaction rate equation 44 becomes:

(49)
where sticking probability (The probability that a molecule will adsorb upon collision with the reacting surface is
defined as the rate of adsorption divided by the collision frequency with the surface.) is expressed in Arrhenius
from and the thermal flux of precursor species A is:

(50)
To fit into the format of equation 44, the above rate can be expressed as:

(51)
where:

(52)
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175
For some surface reactions, the Arrhenius rate expression for the rate constant may need to be modified for
surface coverage by some species. In such cases, the rate constant is modified in the following manner to account
for surface coverage:

where K
i
and K
f
are the first and last surface species, ek
i
, mk
i
, and xk
i
are the three coverage parameters, and Xk
n

is the surface site fraction of the k
th
surface species on site n.
COMBUSTION INTERACTION
The different turbulence models in CFD-ACE+ to model the Reynolds stresses and turbulent heat and mass fluxes
with an eddy viscosity are described in the Turbulence Module. The effect of turbulence on chemical reaction and
on composition dependent variables, such as density or temperature, must also be considered for turbulent
reacting flows. It is not enough to average the transport equations for mass fractions in turbulent reacting flows in
a manner analogous to the treatment of heat and mass transport in a non-reacting flow. Density and temperature
are nonlinear functions of the mass fractions of each species. The average values of density and temperature
cannot be calculated from the average value of the mass fractions. The joint probability density function (PDF) of
composition is used to account for turbulence effects on reacting flow.
The joint composition PDF is a complete statistical description of the composition of the fluid at a single point in
space and time. If the PDF is known, then the average value of any function of composition can be evaluated by
multiplying that function by the PDF and integrating over the range of possible compositions.

(53)
where is the joint PDF of the N mass fractions at the position x and time t, and is an
arbitrary function of the mass fractions.
Favre-averaged quantities can be calculated by defining a Favre-averaged PDF:

(54)
The Favre-averaged form of the PDF is used in CFD-ACE+. The tilde will be omitted in the following discussion.
CFD-ACE+ uses an assumed PDF model for turbulent reacting flows. A parametric form of the PDF is assumed and
the parameters in the model are related to variables governed by transport equations. The parametric form of the
PDF used in CFD-ACE+ assumes the composition can be specified by a single mixture fraction and a single reaction
progress variable. This assumption limits the reaction models available when the prescribed PDF models is used. A
single-step instantaneous or finite-rate reaction can be used. The mass diffusivity of all species must be equal and
no more than two mixtures can be defined.
The Turbulence Combustion Interaction section includes the following topics:
Determining PDF
176
Determining Averaged Variables
Operator Splitting
In Situ Adaptive Tabulation (ISAT)
Subgrid Linear Eddy Model
Application to Large Eddy Simulation
DETERMINING PDF
In CFD-ACE+, the joint composition PDF is a function of a mixture fraction and a reaction progress variable. The
reaction progress is defined as:

(55)
where Y
f
is the mass fraction of the fuel in the one step reaction and the minimum and maximum values are
functions of the mixture fraction. The mixture fraction and reaction progress are assumed to be independent, so
the two-dimensional PDF is a product of the two one-dimensional PDFs.

(56)
The one-dimensional PDFs have two parameters that are related to the average and variance of the mixture
fraction or reaction progress. Transport equations are solved for the average and variance of the corresponding
variable.
Note A transport equation is solved for the average fuel fraction instead of the average reaction progress because
the reaction progress is not well defined when no fuel or no oxidizer is present. The average reaction progress is
calculated from the average fuel fraction and mixture fraction.
The transport equations for the average mixture fraction and average fuel fraction are derived by averaging
equation 19 and equation 38. The source term due to chemistry in equation 38 is averaged using the joint PDF. The
transport equations for the variances of the mixture fraction and reaction progress include production terms
caused by gradients in the average values, dissipation terms, and (for the reaction progress) a term due to
chemical reaction.

(57)

(58)
Two choices are available for the mixture fraction PDF: a top-hat and beta PDF. The top-hat PDF has uniform
probability between a minimum and maximum mixture fraction, with discrete probabilities for mixture fraction
values of 0 and 1.
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177

(60)
The parameters for the top-hat PDF are given below, as functions of the average and variance of the mixture
fraction.

(60-a)

(60-b)

(60-c)
178

(60-d)

The beta PDF is a continuous distribution defined between the values of 0 and 1.

(61)
The parameters for the beta PDF are:

(62)
DETERMINING AVERAGED VARIABLES
Variables such as species mass fractions, temperature, and density are functions only of the mixture fraction and
reaction progress for the reaction models allowed with the prescribed PDF model. The average values of these
variables are obtained by integrating the product of the instantaneous values of the variable of interest and the
joint PDF of the mixture fraction and reaction progress over the range of mixture fraction and reaction progress.

(63)

(64)
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179
Since the mixture fraction and reaction progress are independent variables and the PDF for the reaction progress
only has discrete values the two-dimensional integrals can be evaluated as a sum of one-dimensional integrals. For
example:

(65)
where c
1
, c
2
, and c
3
are the probabilities of the reaction progress equaling , and 1. The integrals are evaluated
numerically for different values of the average mixture fraction before the transport equations are solved. During
the solution of the transport equations governing the problem, the average values of variables are determined by
linear interpolation from the stored data.
OPERATOR SPLITTING
This capability allows chemical kinetics to be treated separately from convection and diffusion. The de-coupling of
the chemistry from the convection and diffusion provides better convergence of the governing transport equations
compared to traditional (sequential) finite volume flow solvers. This approach requires time steps that are smaller
than the cell residence time, condition which is easily satisfied when performing Large Eddy Simulations. The
option of fast table look-up of integrated species increments (In Situ Adaptive Tabulation - ISAT) should be used to
replace the expensive direct integrations required in the ODE solver. The tabulation algorithm already assumes
Operator Splitting.
IN SITU ADAPTIVE TABULATION (ISAT)
For chemistry problems involving more than ten degrees of freedom, direct integration is an impractical solution to
detailed kinetics simulations. One of the better alternatives relies on dynamic generation of look-up tables - In Situ
Adaptive Tabulation (Pope, 1997). The tables are constructed during the actual reactive flow calculation and each
entry represents a point from the composition space which is accessed in the calculation, forming an unstructured,
adaptive discretization of the chemical manifold. The errors arising from the retrieval process are controlled with
satisfactory success using the concept of regions of accuracy. The retrieval process comprises direct integration (in
the early stages of the flow calculation) and search and extrapolation on the elements of the data structure
constituted as a binary tree.
ISAT can be applied only if the operator-splitting approach is employed on the composition evolution equation,
such that the effects of mixing, reaction and transport in physical space are treated in separate steps. The solution
to the reaction equation from the initial condition:

is an unique trajectory in the composition space. Given a fixed time step t, the solution:

obtained by integrating the reaction equation is a mapping of the initial condition into the reacted value.
Consequently, in the dynamically generated table, the reaction mapping values:

at particular tabulation points have to be stored. The location of the tabulation points in the composition space is
dictated by the conditions in the flow field. In addition, information about the local properties of the chemical
manifold is recorded, thus the change in the mapping values can be calculated from the displacements in the initial
condition. The local properties of the manifold are reflected by the mapping gradient matrix:
180

defined as

and by the higher order derivatives.
In the neighborhood of each tabulation point, different levels of approximation can be used. From storage and
accuracy point of views, the zeroth order approximation is the cheapest and the least accurate. The optimal choice
is the linear mapping approximation. The mapping gradient matrix is also related to the magnitudes of the local
error in using the linear approximation in the tabulation point neighborhood. To the leading order, the local error
can be estimated as = |BG|
where is the displacement from the originating point and B is a scaling matrix.
In order to have a valid linear approximation, the error should be less than the specified tolerance
tol
which, in
combination with the intrinsic properties of the mapping gradient matrix G, defines a region of accuracy for each
tabulation point
0
.
The region of accuracy is described by a hyper-ellipsoid having the length of the principal axes proportional with
the tolerance error and inversely proportional with the singular values of the mapping gradient matrix (obtained
from a singular value decomposition). The singular values tend to unity if the time step tends to zero. If the time
step is very large, the compositions will be close to equilibrium and hence the singular values will tend to zero. To
prevent unreasonably large principal axes, the smaller singular values are brought to 0.5. For each query point jq
around a tabulation record, an estimate of the hyper-ellipsoid of accuracy is obtained from the mapping gradient
matrix constructed with the modified singular values. If the query point is outside the estimated ellipsoid of
accuracy, but the error is still less than the prescribed tolerance, then the principal axes of the hyper-ellipsoid are
modified such that the query point is included or is on the boundary of the ellipsoid. Although this procedure
might introduce points that do not satisfy the error constraints, it does provide an adequate error control.
The table is built dynamically. For a given time step t, and a given tolerance, the 2014-01-06 sends a query
composition to the tabulation module, and the related mapping value is returned. The returned value is either
extrapolated from a table record or is obtained by direct integration.
The data in the table is organized in a binary tree structure. The tree leaves each contain a record consisting of: a
tabulation point, its reaction mapping vector and mapping gradient matrix (all fixed), the corresponding unitary
matrix from the singular value decomposition of the mapping gradient matrix and the lengths of the principal axes
of the current estimate of the hyper-ellipsoid of accuracy (last two entry modifiable to accommodate growth
changes). The nodes of the binary tree contain the parameters of a cutting hyper-plane passing through the
middle-point between the children (tabulation points) of the parent node and is perpendicular to the line
described by the children. This information is used in the search process as detailed below.
For a given query composition jq, the binary tree nodes are used to select the leaf that is likely to be the closest to
jq, by determining the position of query point with respect to each cutting plane. If jq is within the estimated
hyper-ellipsoid of accuracy, then using the linear approximation

the mapping value is returned. If the query is outside the estimated hyper-ellipsoid of accuracy, the mapping is
determined by direct integration and local error is computed. If the error satisfies the tolerance constraint then the
estimated hyper-ellipsoid of accuracy is grown to include the query point (see the following figure). Otherwise, the
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181
new query point is entered in the table as follows. The tree leaf with the tabulation point that was referenced in
the query is replaced with a node with children f0 and jq. The entries in the tree node are the parameters of the
cutting plane between the two new children.

Illustration of the EOA Growth Process
SUBGRID LINEAR EDDY MODEL
Accurate modeling of turbulent reacting flows demands the resolution of turbulence-chemistry interaction at all
ranges of length and time scales. The linear eddy mixing subgrid model (LEM) explicitly distinguishes among the
different physical processes of turbulent stirring, molecular diffusion, and chemical reaction at all scales of the flow
through the introduction of a reduced one-dimensional description of the scalar field (Kerstein 1988).
Through this approach, it is possible to resolve all length scales of the scalar field, even for flows with relatively
high Reynolds and Schmidt numbers with affordable computational cost. Along the one-dimensional array,
detailed statistical representation of the scalar field, including both single and multi-point statistics, can be
obtained. The key to the model performance lies in the manner in which the real physical mechanisms of turbulent
mixing are represented. The molecular diffusion is treated explicitly by the solution of the diffusion equation along
the linear domain,

(66)
where f is the particular scalar under consideration and D is its diffusion coefficient. Thus, molecular diffusion is
treated exactly, subject to the assumption that the statistics of a three-dimensional mixing process can be
represented within the reduced dimensionality of the linear eddy model. In regions with chemical reactions, the
chemical source term can also be treated explicitly by solution of,

(67)
182
where
= the reaction rate.
Since the flow field is resolved in the one-dimensional domain, no modeling is required of the above processes
described by equation 66 and equation 67.
The influence of turbulent stirring is modeled stochastically and is carried out by random rearrangements of the
scalar field along the domain. Each rearrangement event involves spatial redistribution of the scalar field within a
specified segment of the linear domain. The size of the selected segment represents an eddy size, and the
distribution of eddy sizes is obtained by applying the Kolmogorov scaling law. Physically, rearrangement of a
segment of size l represents the action of an eddy size l on the scalar distribution. Thus, it is specified by two
parameters: l, which is a frequency parameter determining the rate of occurrence of the rearrangement events
(stirring), and f(l), which is a pdf describing the size distribution (eddy size) of the segments of the flow which are
rearranged. The values of these parameters are determined by recognizing that the rearrangement event induces
a random walk of a marker particle on the linear domain. Equating the diffusivity of the random process with
scaling for the turbulent diffusivity provides the necessary relationships to determine l and f(l). For a high Reynolds
number turbulent flow described by a Kolmogorov cascade, the result is (McMurtry, Menon, and Kerstein, 1992):

(68)

(69)
where Re
L
is the Reynolds number based on the integral length scale, n is the kinematic viscosity, is the
Kolmogorov scale, and L is an integral scale.
The numerical algorithm for the scalar rearrangement or turbulent stirring process is carried out by the use of the
triplet map. It involves the following steps: selecting a segment of the linear domain for rearrangement; making
three compressed copies of the scalar field in that segment; replacing the original field by the three copies; and
inverting the center copy.
An illustration of the triplet map is shown below, where the last figure shows the rearranged scalar field after
acted on by molecular diffusion. The triplet map has several important features pertinent to the turbulent stirring
process. First, the triplet map results in a tripling of the scalar gradients within a selected segment, analogous to
the effects of compressive strain. Furthermore, a multiplicative increase in level crossings of a single scalar value
results. This is analogous to the increase in surface area of a specified scalar value, a characteristic feature of
turbulent mixing processes. In this manner, the most important features of turbulent mixing are accounted for
with this mapping: the increase in surface area and the associated increase in the scalar gradient.
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183

Triplet Map Illustration
With these parameters and mapping method specified, a stand-alone LEM model simulation is carried out as
follows. The scalar field is first initialized along the linear domain in a manner consistent with the configuration
under study. Along this domain, the effects of molecular diffusion and chemical reaction are implemented as a
continuous process as described by equation 66 and equation 67. Then at randomly selected times governed by
the rate parameter l, diffusion and reaction processes are interrupted by rearrangement events. The size of the
domain to be rearranged is randomly selected from the pdf f(l) . This process continues until a specified time has
elapsed.
With these parameters and mapping method specified, a stand-alone LEM model simulation is carried out as
follows. The scalar field is first initialized along the linear domain in a manner consistent with the configuration
under study. Along this domain, the effects of molecular diffusion and chemical reaction are implemented as a
continuous process as described by equation 66 and equation 67. Then at randomly selected times governed by
the rate parameter l, diffusion and reaction processes are interrupted by rearrangement events. The size of the
domain to be rearranged is randomly selected from the pdf f(l) . This process continues until a specified time has
elapsed.
APPLICATION TO LARGE EDDY SIMULATION
The main element of the linear eddy sub-grid formulation is the implementation of a separate linear eddy
calculation in each grid cell. This LEM model process is parameterized by the local Reynolds number based on grid
size. Within each computational grid cell, the linear eddy simulation represents the turbulent stirring (described by
equations 68 and 69), molecular diffusion ( equation 66), and chemical reaction ( equation 67) that occur at the
small scales of the flow. Thus, differing to other sub-grid models which primarily use cell averaged random values
to model the turbulence-chemistry interaction, the LEM sub-grid model directly resolves the turbulence-chemistry
interaction down to the molecular diffusion scale of the flow (well below the grid size in most engineering
applications) along the 1-D array of N. While fully resolved direct numerical simulations would require an array of
184
dimension N
3, t
he economy of using the linear eddy as a sub-grid model is apparent. Furthermore, the LEM model
provides a detailed description of the small scale structure that is lacking in other parameterizations of mixing and
reaction at unresolved scales.

Schematic illustration of LEM splicing events, where the 1-D elements represents the ongoing linear eddy
calculation and the arrows indicate the components of convective flux across the grid cell surfaces (McMurtry et
al. 1993).
However, the implementation of LEM sub-grid model in LES requires another process to couple the sub-grid mixing
process to the large-scale transport process responsible for convection across grid cell surface. This is achieved by
splicing events, in which portions of the linear eddy domains are transferred to neighboring grid cells, as shown.
The amount of material transferred across each cell boundary is determined based on the convective flux across
the same cell surface, as computed from the resolvable grid scale velocity. These splicing events occur at a
frequency with a time step comparable to the LES time step, which is much larger than the molecular diffusion
time step governing the convection-diffusion-reaction process in each sub-grid.

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185
Implementation
The Implementation section describes how to set up a model for simulation using the Chemistry module. The
Chemistry module can be applied to any geometric system (3D, 2D planar, or 2D axisymmetric).
All grid cell types are supported (quad, tri, hex, tet, prism, poly). The general grid generation concerns apply; that
is, ensuring that the grid density is sufficient to resolve solution gradients, minimizing skewness in the grid system,
and locating computational boundaries in areas where boundary values are well known.
See the CFD-ACE+ User Manual > Control Panel for details on entering data using any of the panels described in
this section:
Problem Type
Model Options
Volume Conditions
Boundary Conditions
Initial Conditions
Solver Control
Output
PROBLEM TYPE
Click the Problem Type [PT] tab to open the Modules panel. Select Chemistry to activate the Chemistry module.
This module is required for any simulation that involves the mixing or reacting of multiple gases. Whenever the
Chemistry module has been activated, you must also activate the Flow module.
Note Do not activate the Chemistry module with the following modules: Cavitation, Free Surface, or Two Fluid
Modules.
MODEL OPTIONS
Click the Model Options [MO] tab to open the Model Options panel. This section discusses the following MO
options:
Shared Tab
Chem Tab
Chemistry Media
Gas Phase
Special Discussions
Unsteady Combustion
In Situ Adaptive Tabulation (ISAT)
186
SHARED TAB
There are no settings under the Shared tab that affect the Chemistry module.
CHEM TAB
The model options for the Chemistry module are located on the Chem panel. The Chemistry Media > Media field
contains two choices: Gas Phase and Liquid Phase. The Gas Phase > Solve For field contains choices for Mixture
Mass Fractions and Species Mass Fractions. You can also select Gas Phase Reaction.

Model Options Panel

Chemistry Media, Media Gas Phase
Use this option to study gas-related problems (Mixture Mass Fractions and
Species Mass Fractions).
Liquid Phase
Use this option to study electrochemistry problems (Biochemistry and General
Liquid Chemistry).
Gas Phase, Solve For Species Mass Fractions
Uses a Finite-Rate (for Species Fraction Approach) mechanism.
Mixture Mass Fractions
Applies any reaction mechanism that is Instantaneous, Equilibrium, or Finite-Rate.
Equilibrium Products
CO Oxidation Step
Thermal NOX
Nitrous NOX
Prompt NOX
Gas Phase, Gas Phase
Reaction

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187
MEDIA GAS PHASE
When you select Chem Tab > Chemistry Media > Media > Gas Phase, the gas phase section of the MO panel
opens. It enables you to select a pre-defined reaction mechanism to be applied to all of the fluid regions of the
solution domain. You can specify reaction mechanisms in the Reaction Database Manager (see CFD-ACE+ User
Guide > Database Manager).
The Solve For field contains two choices: Mixture Mass Fractions and Species Mass Fractions (for gas phase
reactions).
Solve for Mixture Mass Fractions
Use Mixture Mass Fractions to apply any reaction mechanism that is Instantaneous, Equilibrium, or Finite-Rate
(for Mixture Fraction Approach). The Mixture Mass Fraction model usually requires fewer transport equations
than Species Mass Fraction. However, some models and fluid property options are not available for Mixture Mass
Fraction, as shown in the previous chart. If you would like to use one of these models, you must activate Species
Mass Fractions.
Solve for Species Mass Fractions
Select Species Mass Fractions if you anticipate using one of the models available only for this approach during a
later restart run. If you select Species Mass Fraction, you must select a Finite-Rate (for Species Fraction Approach)
mechanism
The following chart shows the models that you can use with these options.
Mixture Mass Fraction Models Species Mass Fraction Models
Chemistry Chemistry
Finite-Rate (single step) Reactions Finite-Rate (multi step) Reactions
Instantaneous Reactions Surface Reactions
Equilibrium Reactions
Properties (viscosity, conductivity) by Kinetic
Theory

Multi-Component Diffusion
Gas Phase Reaction*
Need text here.
Reaction Name*
Need text here.
Reaction Models (not for Eqlbm. Reaction)*
Equilibrium Products
188
CO Oxidation Step
Thermal NOX
Nitrous NOX
Prompt NOX
Nitrous NOX
The nitrous oxide mechanism for the production of NOX can be significant, even dominant, for lean flame
conditions. The mechanism is initiated by the reaction N
2
+ O + M = N
2
O + M. Production of NOX by the nitrous
oxide pathway is modeled in CFD-ACE+ as a residence time dependent component and a prompt component
(similar to thermal NOX production). The prompt component is the result of super-equilibrium of radicals in the
flame region. The residence time dependent NOX production is modeled by

(70)
where the reaction rate k
n
is determined from k
n
= Ae-E/RT with A= 2.0e7 and E/R = 35000 in SI units. The
constants were set by matching the detailed kinetics results from LSENS. The prompt component of nitrous NOX
production is modeled by

(71)
where the reaction rate k
np
np
= Ae-E/RT with A=1.9e3 and E/R=16000 in SI units and the
exponent a = 0.45. The subscript b indicates concentrations that are determined from the amount of those species
entering the cell before reaction occurs. The prompt component of nitrous NOX is turned on only if the prompt
NOX model is also turned on.
Prompt NOX
Prompt NOX is formed in the flame region for hydrocarbon fuels primarily through reactions involving HCN. A
global reaction for the production of NOX by the prompt mechanism derived by De Soete and further discussed by
Pourkashanian, et al. is the basis for the model used in CFD-ACE+.

(72)
The reaction rate k
p
p
= Ae-E/RT with A = 5.0 and E/R = 6000 in SI units. The O
2

concentration order ranges from 0 to 1 and is found as a function of the mole fraction from a curve fit of the
graphical data given in Reference 3. F
c
is a correction factor that is a function of the local equivalence ratio,
pressure, and the number of carbon atoms in the fuel. The concentrations of the fuel and O
2
are based on the
amount of those species entering the cell before reaction occurs. The NOX production is proportional to the flame
area in the cell rather than the cell volume.
Effects of Turbulent/Chemistry Interaction
The production of NOX, especially thermal NOX, increases exponentially with temperature. Because of the strong
nonlinearity, significant inaccuracy may be introduced by using mean values of temperature and species
concentrations in determining NOX source terms. The turbulent variations in these quantities can be accounted
for by using a density-weighted probability density function (PDF) on the mixture fraction variable and/or the
progress variable. A PDF on the mixture fraction is most important for diffusion flames and a PDF on the progress
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189
variable is most important for premixed flames. A combination of both is often best for partially premixed flames.
The PDF formulation is limited to cases in which the mixture fraction of all the species can be determined from
one conserved scalar (mixture fraction) and/or a progress variable. The progress variable ranges from 0 for
unburned mixtures to 1 for burned mixtures. The PDF shape for the mixture fraction is assumed to be either a top-
hat or Beta function. The PDF shape for the mixture fraction is assumed to be either a 3-Delta or a 5-Delta
function. The Delta functions for the progress variable allow for efficient 2-D integration when both mixture
fraction and progress variable PDFs are used.
The mean value of the NOX source term is evaluated at each cell using the prescribed PDF from
where SNO is the NO source

(73)

(74)
The assumed PDF shapes for the mixture fraction (top-hat or beta) are dependent on the mean mixture fraction
(available from CFD-ACE+) and the variance of the mixture fraction. The variance is either read from the CFD-ACE+
Restart file, if available, or calculated by CFD-POST from the steady-state transport equation

(75)
where the assumed PDF shapes (Delta functions) are dependent on the mean progress variable and the variance of
the progress variable. The progress variable variance must be available from CFD-ACE+.

(76)
CO Post
Processing

CO concentrations in 2-D or 3-D reacting flow fields are calculated by assuming
that the deviation of the calculated CO field from the equilibrium value is small
or that the calculated CO concentration is small so that the post-processed CO
concentration has negligible effect on the heat release and the overall flow
field. It is also assumed that equilibrium values of CO
2
, CO and OH have been
calculated by CFD-ACE+ for the Warnatz CO oxidation option or that equilibrium
values of CO
2
, CO, O
2
, and H
2
O have been calculated for the Dryer-Glassman CO
oxidation option. The reaction in CFD-ACE+ may be either instantaneous or 1-
step with equilibrium products. The CO field is solved by calculating the CO
source term for each cell and using the convective and diffusive fields from CFD-
ACE+ (from the .AFL file). The solution assumes that the upwind differencing
scheme was used in CFD-ACE+ (See Mass Flow). CO is produced from the
consumption of fuel. For example, consumption of 1 mole of C
3
H
8
(as predicted
by CFD-ACE+) produces 3 moles of CO. The CO concentration is also constrained
in the solution to be greater than or equal to the equilibrium CO concentration.
The Warnatz option for CO oxidation reaction is given by
C0 + OH CO
2
+ H (77)

190
From this reaction, the destruction of CO can be expressed as

(78)
where the reaction rate k1 is determined from , and A = 4.4e3, a
- 1.5, and E/R = -373 in SI units. The subscript e indicates equilibrium
concentrations. The constant A has been modified in CFD-POST to a value of
3.5e4 to better fit experimental results for practical combustors.
The oxidation of CO for the Dryer-Glassman option is given by

(79)
where the reaction rate k1 is determined from with A = 2.24e12,
a - 10.0, and E/R = -20,000373 , and E/R=-20,000 in SI units. The constant A has
been modified in CFD-POST to a value of 3.14e1 to better fit experimental
results for practical combustors.
A similar model is also given by Howard et al. and additional work on CO
oxidation is given by Baulch and Drysdale.

Equilibrium Table Settings*
Min. Equi. Ratio
Max. Equi. Ratio
Table Settings*
Fuel Inlet Temp.
Oxid. Inlet Temp.
Pressure
Reference Pressure
CO Oxidation Step Coupling*
Coupled
Decoupled
Thermal NOX Model*
Simplified
Simplified Reversible
Extended
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191
MEDIA LIQUID PHASE
The Liquid Phase section of the Chem panel offers two applications: General Liquid Chemistry and Biochemistry.
GENERAL LIQUID CHEMISTRY*
Solve Concentration
Binary Diffusion*
Solvent Species
Molar Vol (Solvent)
Molar Vol (Solute)
Concentration Dependence*
Exponent (Alpha)
plus same as binary diffusion
Volume Reaction*
Volume Reaction Name
Define

General Liquid Chemistry Option
BIOCHEMISTRY
Binary Diffusion
Concentration Dependence
Solvent Species
Molar Vol (Solvent)
192
Molar Vol (Solute)
Volume Reaction
Volume Reaction Name
Define
Ionization

Biochemistry Option
Liquid Phase Options
Solve
Concentration
To use this option, you must go to Tools menu > Database. When the
Database Manager opens, click Species and define your species. Click
Mixtures. Under User Input select Concentration. At the bottom of the
window, select Enter Molar Concentration.
Binary Diffusion

Volume Reaction
Ionization
SPECIAL DISCUSSIONS
Two special situations are discussed here: Unsteady Combustion and In Situ Adaptive Tabulation (ISAT).
UNSTEADY COMBUSTION*
This model option is visible only for unsteady problems with Gas Phase media and the Species Mass Fraction
approach selected. This feature is available only for CFD-ACE+ reaction sources. By activating Solve Combustion
you can select a combustion model with the option to use ISAT in the calculation. Follow these steps to set up the
model.
1. On the PT panel select Chemistry and Turbulence modules. (Flow is automatically selected.)

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193
2. On the MO panel select the following:

1. Shared panel: Transient Conditions > Time Dependence > Transient.

2. Chemistry panel:
Chemistry Media > Media > Gas Phase
Gas Phase > Solve For > Species Mass Fractions
Gas Phase > Gas Phase Reaction.
Unsteady Combustion > Solve Combustion.
194

Laminar Chemistry with Operator Splitting is the default combustion model with the option Staggered Chemistry.
This feature is very useful for accelerating the solution for large problems with complicated reaction mechanisms.
By picking this option, the chemical rates are computed only once per time step at the last iteration and saved for
the next time step.
When the Large Eddy Simulation closure Localized Dynamic is used you may choose another combustion model,
the Sub-grid Linear Eddy Model, which is dependent on the sub-grid kinetic energy.
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195
You may select the Integrated Mean Reaction LEM option for greater accuracy of the reaction rates calculation.
This forces the chemistry module to integrate the reaction rates within each time sub-time step. Otherwise, the
rates are calculated by simply calling the kinetic rate subroutines - a faster approach but less accurate.
To further speed up the simulation, you can set a Reaction Cutoff Temperature. In all cells of the computational
domain for which the temperature is less than the cutoff value, the reactions rates are set to zero. The default
value is 300K.
IN SITU ADAPTIVE TABULATION (ISAT)
The ISAT algorithm may be chosen by checking Use ISAT for the available combustion models. ISAT reduces the
number of direct integrations or full reaction rates calculations that are performed for each cell during the
simulation. You can set several parameters for this algorithm.
The ISAT algorithm may optimized further by the use of multiple trees as function of temperature range and by
controlling the size and their efficiency.
The temperature range can be divided in a number of Temperature Intervals such that each interval is represented
by an ISAT tree. Specify the temperature range by setting the Maximum Temperature and Minimum Temperature
values.
If you choose Scale Temperature, the Maximum Temperature value is also used for scaling the temperature
variable, thus setting the error control level with respect to the [0,1] range.
The ISAT Tolerance parameter dictates the accuracy of the ISAT algorithm. The smaller the value the more direct
integrations are performed.
The efficiency of the ISAT is controlled by setting the maximum number of records in the tree with Maximum
Additions and the ISAT Threshold which represents the ratio of additions per number of queries. When these
values are exceeded the tree is deleted and a new tree is built. This ensures that the root of the tree is situated
closer to the center of the chemical manifold, resulting in a more balanced tree structure and hence greater
efficiency.
In the case of SVD non-convergence, the maximum number of iterations for the Singular Value Decomposition
algorithm can be increased with SVD Max. Iterations.
You may also choose between three kinds of ISAT algorithms differentiated by the type of extrapolation method
used in the error control. The Full Algorithm uses linear extrapolation and growth of regions of accuracy. The
Linear Extrapolation results in fixed regions of accuracy. The Zeroth Order Approximation uses direct values that
were previously stored in the tree. The trade-off is again between speed and accuracy.
When ISAT is used with Sub-grid Linear Eddy Model and the Integrated Mean Reaction LEM option checked, the
user may divide the sub-grid time step into several ISAT trees with LEM Time Intervals. The control over this value
is not entirely in the possession of the user, in that the minimum number of time intervals is not known a priori
and has to be set in an iterative manner.
VOLUME CONDITIONS
Before any property values can be assigned, a volume condition entity must be made active by picking a valid
entity from either the Viewer Window or the VC Explorer. Click the Volume Conditions [VC] tab to see the Volume
Condition Panel.
196
With the volume condition setting mode set to Properties, select any volume conditions and ensure that the
volume condition type is set to Fluid. Only volume conditions that are of Fluid type need to have mixing properties
specified. (As there is no flow in solid or blocked regions, there are no mixing properties for those regions.)
There are five volume condition properties required by the Chemistry module: density, viscosity, specific heat,
conductivity, and mass diffusion.
Note Density and viscosity properties are discussed in detail in Flow Module > Volume Conditions, and specific
heat and conductivity properties are discussed in detail in Heat Transfer Module > Volume Conditions.
MASS DIFFUSION
The options available for Mass Diffusion vary depending on whether the Mixture Mass Fractions or Species Mass
Fractions approach has been selected (see Solution Method). This section includes the following Mass Diffusion
topics:
Constant Schmidt Number
Constant Diffusivity
Mix Polynomial in T
Multi-Component Diffusion
Chemistry VC Options
CONSTANT SCHMIDT NUMBER
Mass diffusion by a constant Schmidt Number can be used for both the Mixture and Species Mass Fraction
approaches. When you specify a constant Schmidt Number (), the diffusion coefficient is calculated as:

(80)
CONSTANT DIFFUSIVITY
You can specify a constant value of diffusion coefficient for a particular species using the Database Manager.
Under the Database Manager, select the species of interest and under General tab, specify the value of diffusivity
as coefficient c0.
MIX POLYNOMIAL IN T
You can specify a fifth order polynomial for the variation of diffusivity as a function of Temperature. This is done in
property manager under the General tab for each individual species. Coefficients c0, c1, c2, c3, c4 and c5 can be
specified.
MULTI-COMPONENT DIFFUSION
A more accurate model of the diffusive flux of each species is obtained by using the multi-component diffusion
model. Multi-component diffusion can be activated only if you have selected mass transport by species mass
fraction equations from the Model Options page (see Solution Method).
For the multi-component diffusion option, the species diffusive flux is split into two parts as shown below.
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197

(81)
The first part is the concentration-driven diffusion and is calculated as:

(82)
The second part is the thermo-diffusion or Soret diffusion and is calculated as:

(83)
The concentration-driven diffusion coefficient is then calculated as:

(84)
where
D
ij
=

ij
=

= Lennard-Jones collision diameter
D
= the collision integral
The collision integral,
D
, is evaluated from the dimensionless temperature k
B
/
ij
where k
B
is Boltzmann's constant,
and
ij
is characteristic energy of interaction, .
Optionally, thermo-diffusion can be added to the concentration-driven diffusion by checking the Thermo Diffusion
button. This option accounts for the species diffusion due to gradients of temperature. If this option is selected,
the thermo-diffusion coefficient is calculated as

(85)
where K
ij
is the thermo-diffusion ratio, and is given by

198

where
M
i
T = temperature
i

=
characteristic diameter of the molecular
ij
= 1/2 (
i
+
j
)
= collision integral
and A
str
,B
str
,C
str
are some integral constant and given by

where T
st
, dimensionless temperature constant, is given as T
st
= k*T/e (k is Boltzmann's constant, T is
temperature, and e is characteristic energy) and the index i depends on T
st
, as shown here:
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199

All A0(i)C3(i) are given constants:
A0(1) = 8.7140d-1, A1(1) = 8.5547d-1, A2(1) = 1.0310d+0, A3(1) = 4.0751d-1
B0(1) = 1.1719d+0, B1(1) = 7.5414d-1, B2(1) =-1.3929d+0, B3(1) = 6.6028d-1
C0(1) = 9.4008d-1, C1(1) =-4.5832d-1, C2(1) = 5.5896d-1, C3(1) =-2.0409d-1
A0(2) = 1.1253d+0, A1(2) =-3.1927d-2, A2(2) = 9.6617d-3, A3(2) =-8.7623d-4
B0(2) = 1.3878d+0, B1(2) =-2.8081d-1, B2(2) = 9.5936d-2, B3(2) =-1.1401d-2
C0(2) = 7.6201d-1, C1(2) = 9.0169d-2, C2(2) =-1.6830d-2, C3(2) = 1.0998d-3
A0(3) = 1.1253d+0, A1(3) =-3.1927d-2, A2(3) = 9.6617d-3, A3(3) =-8.7623d-4
B0(3) = 1.1255d+0, B1(3) =-1.2018d-2, B2(3) = 1.2583d-3, B3(3) =-3.6681d-5
C0(3) = 8.3975d-1, C1(3) = 3.4106d-2, C2(3) =-3.8932d-3, C3(3) = 1.5349d-4
A0(4) = 1.0929d+0,A1(4) = 2.1304d-3, A2(4) =-4.9384d-5, A3(4) = 4.3252d-7
B0(4) = 1.1255d+0, B1(4) =-1.2018d-2, B2(4) = 1.2583d-3, B3(4) =-3.6681d-5
C0(4) = 8.3975d-1, C1(4) = 3.4106d-2, C2(4) =-3.8932d-3, C3(4) = 1.5349d-4
A0(5) = 1.0929d+0, A1(5) = 2.1304d-3, A2(5) =-4.9384d-5, A3(5) = 4.3252d-7
B0(5) = 1.0950d+0, B1(5) = 0.0000d+0, B2(5) = 0.0000d+0, B3(5) = 0.0000d+0
C0(5) = 9.4335d-1, C1(5) = 1.6500d-4, C2(5) = 0.0000d+0, C3(5) = 0.0000d+0

The Multi-component Diffusion option also requires that you specify a method by which the program will satisfy
species conservation, that is:

(86)
The three options available include the following:
200
None The default of None means that the program will not strictly enforce species conservation
for three or more species systems. For two species systems, the multi-component diffusion
model does ensure species conservation
Reference
Species
You can provide a reference species (usually the one with the large concentration) and the
program then calculates the mass fraction of this reference species as 1.0 minus the sum of
the remaining species concentrations.
Stefan-Maxwell You can request the Stefan-Maxwell model in which the program uses an approximate form
of the Stefan Maxwell equations to ensure species conservation.
CHEMISTRY VC OPTIONS
For a fluid volume, with VC Setting Mode set to Chemistry, select Chemistry Options.

VC Setting Mode - Chemistry Chemistry Options
The Chemistry Options include the following:
Volume
Reactions
This feature can be useful if you do not want the volumetric reactions in one of the fluid
domains. Physically it only makes sense to disable volume reactions in a fluid region when it
is disconnected from chemically reactive zones such as thin wall).
To activate this option, first select Gas Phase Reaction on the MO (model settings) panel
and then select the volume. By default, Volume Reactions is enabled in all fluid domains.
Switch between Enable and Disable as needed. Best practice is not having one fluid region
with volume reactions Enabled joined by a common fluid/fluid interface to another fluid
region whose volume reactions are Disabled.
Species Source You can specify a species source using this option. A species source can be specified using
the user subroutine usource.
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201
Capillary
Diffusivity
Although this option appears to be available, it is applicable only for Porous Media.
BOUNDARY CONDITIONS
Click the Boundary Conditions [BC] tab to open the BC panel. To assign boundary conditions and activate additional
panel options, select an entity from the viewer window or BC Explorer.
The Chemistry module is fully supported by Cyclic, Thin Walls, and Arbitrary Interfaces boundary conditions.
The general boundary conditions for the Chemistry module are located under the Chemistry tab and can be
reached when the boundary condition setting mode is set to General. Each boundary condition is assigned a type
(e.g., Inlet, Outlet, Wall, and so forth).
This section covers the following topics:
Inlets
Outlets
Walls
Rotating Walls
Symmetry
Interfaces
Thin Walls
Cyclic
Examples
INLETS
For any inlet boundary condition, you must specify how to set the species concentration for each cell face on the
boundary condition patch.
Set species concentration for an inlet boundary condition
1. Under the Chemistry tab, select a mixture from the pull down menu (it lists all of the mixtures defined for
the model).
2. If no mixture is present, click the Define button to launch the Property Manager and define a new
mixture.
3. Under the Flow tab define the sub type of the inlet boundary condition.
4. A mass flow boundary condition will give the opportunity to define the mass flow rate depending on the
flow rate settings in the database for the corresponding mixture (Option from Mixture).
202

Note See Database Manager-Mixtures for details on how to define a mixture.
OUTLETS
Under the Chemistry tab, specify a mixture for the outlet boundary condition just as you would for an inlet. This
mixture will only be used where there is inflow through the outlet boundary condition.
Inflow through an outlet can occur anytime during the solution convergence process (even if the final solution
indicates all outflow) so it is recommended that you supply a reasonable mixture definition. If the final solution
shows inflow through an outlet boundary condition, this indicates that the boundary condition may not have been
located in an appropriate place. When this happens, an unmusical solution and convergence problems may result
and you should relocate the outlet boundary condition to an area where there is total outflow if possible.
WALLS
Various boundary conditions can be specified under the Chemistry tab. They include the following:
Zero Flux Flux of all species to the walls is set to zero
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203
Fixed Mixture You can specify the mixture composition on all the cells adjacent to the wall. This mixture
can be defined as Constant for both Gas and Liquid Chemistry, and, additionally, as User
Sub (ubound) for Gas Chemistry. For Constant you need to define a mixture in the
database manager which will show up in the list of mixtures available for this boundary. For
User Sub (ubound) you also need to provide a mixture, which contains the species you are
dealing with inside your user subroutine. The mass fractions/concentrations of the individual
species in your mixture will be taken from the user subroutine. Therefore, you can define any
arbitrary composition that sums to 1.
The definition of a fixed mixture at a wall will result into a diffusive species flux from the wall
to the bulk flow. This flux will be printed into the Out file.
Species
Specification
This option is valid only when Liquid Chemistry is selected and is similar to the Fixed Mixture
boundary condition. You can pick each one of the species available and choose one of the
four evaluation techniques in Evaluation method for that particular species. The species
available can be defined in Tools > Active Mixtures & Species.
Surface
Reaction
This option is available for both Liquid and Gas Chemistry. It allows for the definition of a
surface reaction as defined in the database manager.
INTERFACES
The interface boundary condition allows two computational regions to communicate information. If the interface
boundary condition lies between a fluid volume condition and a solid volume condition, then you may specify
chemical conditions to that location in the same way as a you describe a Wall boundary condition.
Interface boundary conditions can be converted to Thin Walls. See Thin-Wall Boundary Conditions and Arbitrary
Interface Boundary Conditions for information on other ways for computational domains to communicate. A
number of examples follow at the end of this section.
ROTATING WALLS
The Chemistry Module boundary condition specifications for rotating walls are identical to that as described for
wall boundary conditions. They include the following:
Zero Flux
Flux of all species to the walls is set to zero
Fixed Mixture
You can specify the mixture composition on all the cells adjacent to the wall. You
must ensure that SUMMATION = 0. This mixture can be defined in the property
manager and will show up in the list of mixtures available for this boundary. This
option is valid only when Liquid is selected
Species Specification
This is similar to the Fixed Mixture boundary condition. You can pick each one of
the species available in a mixture and choose one of the four evaluation
techniques in Evaluation method for that particular species. This option is valid
only when Liquid is selected.
SYMMETRY
The symmetry boundary condition is a zero-gradient condition. Species are not allowed to cross the symmetry
boundary condition. There are no Chemistry Module related values for symmetry boundary conditions.
204
THIN WALLS
The Thin Wall boundary condition is fully supported by the Chemistry Module. See Thin-Wall Boundary Conditions
for instructions on how to setup a thin wall boundary condition.
The Chemistry Module treats a thin wall boundary condition the same as a wall boundary condition (see Walls).
Under the Chemistry tab, there are inputs available for surface reaction specification if surface reactions have been
activated.
CYCLIC
The Cyclic boundary condition is fully supported by the Chemistry Module. See Cyclic Boundary Conditions to learn
how to setup a cyclic boundary condition. There are no Chemistry Module related settings for the cyclic boundary
condition.
EXAMPLES
Dirichlet boundary condition at a fluid-solid interface
Dirichlet boundary condition at a wall using ubound user subroutine
Dirichlet boundary condition and the species flux output
Comparison of printed species flux in out file and result in CFD-VIEW
Example of Dirichlet boundary condition at a fluid-solid interface

Set-up in CFD-ACE-GUI
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205

Result in CFD-VIEW
Example of Dirichlet boundary condition at a wall using ubound user subroutine
When using a ubound user subroutine (please find coding example above) the user needs to define a mixture
which includes all species dealt with in the user subroutine.
206

Set-up in CFD-ACE-
GUI

Result in CFD-VIEW. Result for bottom surface according to ubound.
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207
Example of Dirichlet boundary condition and the species flux output

FigSet-up in CFD-ACE-GUI
Species flux is well balanced:

Species Summary in out file
208

Result in CFD-VIEW
Example of Comparison of printed species flux in out file and result in CFD-VIEW
For an inclined wall with a fixed species concentration the species flux to the bulk flow can be calculated with the
calculator. For the 2d example below the calculator expression is:
chordlen()*average(sqrt(Diff_flux_x_H2O^2+Diff_flux_y_H2O^2))
The result of the species flux is here: 3.74E-05 kg H2O/s/m and is in good agreement with the printed species flux
in the out file, which is 3.891235E-05 kg H2O/s/m.
For coarse meshes, you might get larger disagreements of the calculated fluxes in CFD-VIEW with the printed
fluxes in the out file, especially if the neighboring boundary has a completely different value than the boundary of
interest.
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209

210
Result in CFD-VIEW

Result in out file
INITIAL CONDITIONS
Click the Initial Conditions [IC] tab to open the Initial Condition panel.
You can specify initial conditions as constant values or read them from a previously run solution file. If you specify
constant values, you must provide an initial mixture as required by the Chemistry module. The mixture definition
can be found under the Chemistry tab. The mixture definition must be previously defined using the Property
Database Manager. See the CFD-ACE+ User Manual > Database Manager >Mixtures for details on defining
mixtures.
Although the initial condition mixture does not affect the final solution, a reasonable mixture should be specified
so that the solution does not have convergence problems at start-up.
SOLVER CONTROL
Click the Solver Control [SC] tab to see the Solver Control Panel and obtain access to the settings that control the
numerical aspects of the CFD-ACE-Solver and output. It includes:
Solver Selection
Under-Relaxation Parameters
Variable Limits
Advanced Settings
equations. Activating the Chemistry Module enables you to set species or mixture mass fraction calculations. The
default method is first order upwind. See Control Panel-Solver Controls-Spatial Differencing Scheme for more
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211
information on the different differencing schemes available. See Numerical Methods for numerical details of the
differencing schemes.
SOLVER SELECTION
Under the Solvers tab, select the linear equation solver to be used for each set of equations. Activating the
Chemistry Module enables you to set the mixture or species mass fraction equations. The default linear equation
solver is the conjugate gradient squared + preconditioning (CGS+Pre) solver with 50 sweeps. See Solver Selection
for more information on the different linear equation solvers available and Linear Equation Solvers for numerical
details of the linear equation solvers.
Under the Relaxation tab, select the amount of under-relaxation to be applied for each of the dependent (solved)
and auxiliary variables used for the equations. Activating the Chemistry Module enables you to set the mixture or
species mass fraction dependent variables. See Under Relaxation Parameters for more information on the
mechanics of setting the under relaxation values. See Under Relaxation for numerical details of how under-
relaxation is applied.
The mixture or species mass fraction equations use an inertial under relaxation scheme and the default values are
0.2. Increasing this value applies more under relaxation and therefore adds stability to the solution at the cost of
slower convergence.
VARIABLE LIMITS
Under the Limits tab, select the settings for minimum and maximum allowed variable values. CFD-ACE+ will ensure
that the value of any given variable will always remain within these limits by clamping the value. Activating the
Chemistry Module enables you to set limits for the mixture or species mass fraction variables. See Control Panel-
Solver Controls-Variable Limits for more information on how limits are applied.
The default minimum and maximum limits for the mixture or species mass fractions are 0 and 1 respectively. These
limits should not be changed or an unphysical solution may result.
ADVANCED SETTINGS
SHARED
Buffered Output
Higher Accuracy
CHEM
There are three settings under the advanced options tab: Cut Diffusion (Chem) at Inlets, CFL Relaxation, and
Species Conservation Enforced.
When the Cut Diffusion option is selected for the Species Mass Fractions, the diffusive flux at the boundary faces is
set to zero. Use the Acceleration option to control the other faces of the boundary cell. Values are between zero
and one. By default this value is set to zero which means that the diffusive flux on all faces of the boundary cell is
set to zero. When a value of one is used, the non-boundary fluxes are calculated normally. Acceleration values
212
between zero and one linearly reduce the diffusive fluxes of the non-boundary faces. A value of zero helps
convergence in some very low pressure cases.
The Inlet Diffusion option allows you to disable the species diffusive link to an inlet boundary. For low pressure
transport problems this may be important because it allows you to prevent the diffusive loss of species through an
inlet and gives you better control over the amount of each species in the domain since you only have to account
for inlet convection.
When using CFL-based relaxation, an effective time step is calculated for each computational cell (local time
stepping). The size of the cells effective time step is calculated by determining the minimum time scale required
for convection, diffusion, or chemistry to occur in that cell. This minimum time scale is then multiplied by a user
input factor to determine the final effective time step which will be used for that cell.
The default inertial relaxation method can be switched to the CFL based relaxation method by going to SC-->Adv
and checking the appropriate check boxes for each module. The relaxation factor defined in SC > Relax is used as
the CFL multiplier.
Rule of Thumb Inverse value of the usual inertial relaxation factor.
Effect of Value:
5
Default Value
1
More stability, Slower convergence
100
Less stability, Faster convergence
The Species Concentration Enforced option is intended for use with PEM fuel cell cases, but could be used for
other applications. For multicomponent diffusion problems, it is recommended that the Stefan-Maxwell
enforcement method be used for species conservation.
OUTPUT
There are no settings under the Output tab that effect the Chemistry Module. See Control Panel-Output Options
for details about the available output settings. The Output section includes:
Graphical Output
Summary Output
Modules
213
GRAPHICAL OUTPUT
Under the Graphics tab, select the variables to output to the graphics file (modelname.DTF). These variables will
then be available for visualization and analysis in CFD-VIEW. Activating the Chemistry Module provides output of
the variables listed in the table below:
Chemistry Module Graphical Output
Variable Units
Mixture or Species Mass Fractions
-
Species Mole Fractions
-
Reaction Rate (if gas phase reactions are
present)
kg/m
3
-s
Deposition Rate (if surface reactions are
present)
kg/m
2
-s
Species Flux kg/m
2
-s
Species Diffusivity m
2
/s
Species Thermodiffusivity m
2
/s
SUMMARY OUTPUT
The species summary is written to the output file (modelname.out) and is used to determine quantitative results.
The species summary can also be used to judge the convergence of the simulation. Due to the law of conservation
of mass, the summation of all species flowing into and out of the computational domain should be zero (unless
species sources or sinks such as gas phase and surface reactions are present). In the simulation, a summation of
exactly zero is almost impossible but you should see a summation that is several orders of magnitude below the
total species inflow.
Under the Summary tab, select the summary information to be written to the text based output file
(modelname.out). Activating the Chemistry module enables you to set the output of a species summary.
The species summary will provide a tabulated list of the integrated mass flow (kg/s) through each flow boundary
(inlets, outlets, interfaces, etc.) for each species.
In addition to the summary species flow rate output, you can select gas phase species flux information at reacting
surfaces for one-way coupling to feature scale models. This coupling is only available when you use the Species
Mass Fraction solution approach, and is activated by choosing Feature Scale Coupling under the Summaries tab.
The locations and format of the output may be specified either through the User Input option, or by requesting
that a text file be read. Next, specify the locations of the link points and the format for the flux data. The resulting
data is printed to files named modelname.nnn.FSC, where nnn is the link point number.
The available formats include the following:
214
Generic the actual and maximum possible fluxes of each species to the surface, in units of
#/cm
2
sec, are provided. The maximum flux is the appropriate input for a feature
scale model, the actual flux is provided to allow estimation of effective sticking
coefficients. The coordinates of the actual computational face center at which the
fluxes were obtained, and the temperature of that face, are also provided.
Evolve the operating condition lines of the EVOLVE input deck are provided for the gas
phase species participating in a surface reaction at the link points. The first line of
the output is the temperature (Kelvin) and the pressure (Torr). The next line
consists of the EVOLVE 'ioper' flags for each species, with each value set to 3 to
signify that the operating condition input is fluxes in gmole/cm
2
sec. The final line is
the maximum fluxes of the species to the surface . An additional file,
modelname.EVSPEC, is written to provide the species output order.
Speedie the general SPEEDIE output format is equivalent to the Generic format, providing
the user the flexibility of choosing which species correspond to the SPEEDIE DEPO,
ION, or CHEM species.
Speedie LPCVD1 and
LPCVD2
the user specifies the species in the ACE model that will correspond to the DEPO
(and DEPO2) species in the SPEEDIE LPCVD 1 (2) model, and additionally species the
substrate and deposited materials. The modelname.nn.FSC file contains the fluxes,
deposited material, and model parameter data for simulation of low pressure
chemical vapor deposition using the corresponding SPEEDIE model.
For simulations using the Plasma module, additional data is provided if a sheath model is specified at the reacting
surface. In this case, the energy and angular distribution functions are written for each ion at the surface in files
named modelname.(e,a)df.species_name.nnn.dat. These files provide probability distributions for the energy and
angular distributions of the ions striking the surface, with the energies in electron volts and the angles in degrees.
If you select EVOLVE format output, angular flux distribution files in EVOLVE format named
modelname.species_name.nn.EVFLX are also provided. Similarly, if you select the SPEEDIE format, the SPEEDIE
format *.mo files with energy and angular distributions for the fluxes of each species are provided.
POST PROCESSING
When the Chemistry module is invoked, the mixture or species mass fraction fields are usually of interest. You can
view these fields with surface contours and analyze them using point and line probes. To do this, select CFD-VIEW (
) from the CFD-ACE+ toolbar to post-process the solutions.
For reacting problems (gas phase or surface chemistry) output of the reaction rate and/or deposition rate are
usually of interest. The deposition rate is only written on the surfaces for which a surface reaction has been
applied, and is therefore best analyzed through the use of point or line probes. A complete list of post processing
variables available as a result of using the Chemistry module are shown in the table.
Nox_Rate NOx Production Rate
kg/m
3
-s
Progress Progress Variable
-
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215
React_Rate
Reaction Rate (if gas phase reactions are
present)
kg/m
3
-s
Species name Species Mass Fraction
-
[species name]_mol_fraction
Species Mole Fraction
-
Dep_[species name]
Deposition Rate (if surface reactions are
present)
kg/m
2
-s
Diff_flux_x_[species name]
Diff_flux_y_[species name]
Diff_flux_z_[species name]
Total_flux_x_[species name]
Total_flux_y_[species name]
Total_flux_z_[species name]
Species Flux
kg/m
2
-s
D_[species name]
Species Diffusivity
m
2
/s
DT_[species name]
Species Thermodiffusivity
m
2
/s

What information does the CVD file contain? What is the file format?
The CVD file is written when the Chemistry module is activated and surface reactions are occurring. The
deposition/etch rate can be obtained for the reacting surface. The deposition/etch rate is provided at every
boundary face on the reacting surface. In the example CVD file below, xf is the x location of the face center, yf
is the y location of the face center, Dep/Etch Rate is the deposition/etch rate at each boundary face. and
SumYw-1 is the summation of the mass fractions at the wall minus one. Note that the deposition/etch rate is
reported in microns/min.
Dep(-ve)/Etch(+ve) rate in microns/min
xf yf Dep/Etch Rate SumYw-1
-0.300000E-01 0.100000E-01 0.000000E+00 0.2400E-07
-0.300000E-01 0.235584E-01 0.000000E+00 0.2394E-07
-0.300000E-01 0.385712E-01 0.000000E+00 0.2380E-07
I have specified bulk species as a product in my reaction, but I do not see and deposition/etch rate?
216
When using bulk species in a reaction, the bulk species must be the first product species in the reaction. If the
bulk species is not the first product species in the reaction, then you will not see any deposition or etching
(given as a deposition or etching rate in CFD-VIEW). Here is an example of a correct reaction and an incorrect
reaction:
A + B -> C(B) + D (Correct)
A + B -> D + C (B) (Incorrect)

References
Kerstein, A. R. 1988. "A linear eddy model of turbulent scalar transport and mixing." Combust. Sci. Tech. 60:391.
McMurtry, P.A., S. Menon, and A. R. Kerstein. 1992."A linear eddy sub-grid model for turbulent reacting flows:
application to hydrogen-air combustion." Twenty-Four Symposium (International) on Combustion, The
Combustion Institute :271-278.
Pope, S. B. 1997. "Computationally efficient implementation of combustion chemistry using in situ adaptive
tabulation. Combustion Theory and Modeling, 1: 41-63.
Pratt, D. T. and J.J. Wormeck. 1976. "CREK, A computer program for calculation of combustion reaction equilibrium
and kinetics in laminar or turbulent flow." Thermal Energy Laboratory Department of Mechanical
Engineering, Washington State University Report WSU-ME-TEL-76-1. Pullman, WA, 1976.
WORKS CONSULTED
Hirschfelder, J O., C. F. Curtiss, and R. B. Bird. 1954. Molecular Theory of Gases and Liquids. John Wiley & Sons,
Inc., New York.
Somorjai, G.A. 1994. Introduction to Surface Chemistry and Catalysis. Wiley-Interscience, New York.

User Scalar Module
Overview
The User Scalar Module enables you to compute the transport of scalars. Activating the User Scalar Module implies
the solution of one or more scalar variables (by solving a general transport equation for each requested scalar).
This capability is often used with one or more of the other CFD-ACE+ modules to provide a multi-physics based
solution to an engineering problem (such as coupling a user scalar with flow, heat transfer, mixing, etc.). The user
scalar can be passive (i.e., it does not affect any other solution variable), or active (i.e., other solution variables are
affected by the scalar field). The User Scalar Module includes:
Applications
Features
Modules
217
Theory
Limitations
Implementation
References
Applications
The User Scalar Module enables you to model any passive or active scalar quantity. The more common
applications are for electric potential, electromagnetic fields, and inert/passive chemical species (tracers).
Features
The User Scalar Module has many features which may or may not be activated for a simulation.

SCALAR TYPES
The User Scalar Module provides a solution to almost any type of scalar problem. There are three classes of scalar
variables: generalized scalar, passive scalar, and Poisson scalar. The difference between each is the transport
mechanism that is allowed in fluid and solid regions.
You can control the behavior of user scalars through the user subroutines. User subroutines enable you to modify
the user scalar source terms, boundary conditions, and diffusivity. This allows you to couple the user scalar
equations with other equations in your simulation. See User Subroutines for more information.
General Scalar For a general scalar, in addition to convective and diffusive transport in the fluid phase,
the diffusional transport of the specified scalar inside solids is included in the
computation.
Passive Scalar Passive scalars do not affect the velocity, thermal, or any other computed field. Transport
of such scalars inside solids (convective or diffusive) is not permitted.
Poisson Scalar For Poisson scalars, diffusion is the only mechanism of transport in both solids and fluids.
Convective effects are turned off in computing their transport. The density is taken out of
218
the generic transport equation. One typical example of this type of scalar is the electric
potential.
Limitations
The User Scalar module is currently not compatible with the Free Surfaces Module (VOF).
Theory
The generic transport equation of a user scalar is written as:

(5-1)
where D is the diffusivity and S
is the volumetric source term.

For all the scalars, the boundary conditions are generalized as:

(5-2)
where n denotes the normal direction at the boundary. You can choose appropriate values for the three
coefficients A, B, and C to specify the desired boundary conditions (see Boundary Conditions).
At a solid/solid or fluid/solid interface, the diffusive flux normal to the boundary is conserved:

(5-3)
Implementation Overview
The Implementation describes how to setup a model for simulation using the User Scalar Module. It includes:
Grid Generation - Describes the types of grids that are allowed and general gridding guidelines.
Model Setup and Solution - Describes the User Scalar Module related inputs.
Post Processing - Provides tips on what to look for in the solution output.
GRID GENERATION
You can apply the User Scalar Module to any geometric system (3D, 2D planar, or 2D axisymmetric). All grid cell
Modules
219
The general grid generation concerns apply, i.e., ensure that the grid density is sufficient to resolve solution
gradients, minimize skewness in the grid system, and locate computational boundaries in areas where boundary
values are well known.
MODEL SETUP AND SOLUTION OVERVIEW
CFD-ACE+ provides the inputs required for the User Scalar Module. Model Setup and Solution requires data for the
following panels:
Problem Type
Model Options
Volume Conditions
Boundary Conditions
Initial Conditions
Solver Control
Output
PROBLEM TYPE
Click the Problem Type [PT] tab to see the Problem Type Panel. See Control Panel-Problem Type for details. Select
User Scalar to activate the User Scalar Module. The User Scalar Module can work with any of the other modules in
CFD-ACE+.
MODEL OPTIONS
of the model options for the User Scalar Module are located under the User Scalar (Scalar) tab.
Shared Tab There are no settings under the Shared tab that directly affect the User Scalar Module.
Scalar Tab This panel enables you to specify the number of user scalars and the type and name of
each user scalar. The steps for defining this information are given below.

1. Enter the number of scalars in the Total Scalars field and click OK.
2. In the Current Scalar field, enter the scalar number that you want to make
current, or use the arrow key at the far end of the field to specify which scalar is
current.
3. For the current scalar, assign the type (see Scalar Types for detailed descriptions
of each user scalar type).
4. To create a General Scalar, activate both Convection and Diffusion in Solid.
220
5. To create a Passive Scalar, activate only Convection.
6. To create a Poisson Scalar, activate only Diffusion in Solid.
7. Enter a name for the current scalar in the Scalar Name field.
8. Proceed with step 2 for every scalar.
VOLUME CONDITIONS
details. Before any property values can be assigned, one or more volume condition entities must be made active
by picking valid entities from either the Viewer Window or the VC Explorer.
You can specify general scalar sources by changing the volume condition setting mode to Scalar. (see Source Term
Linearization for details on setting general sources).
With the volume condition setting mode set to Properties select any volume conditions. There are three volume
condition properties required by the User Scalar Module; density, viscosity and scalar diffusivity. Density is only
used by the User Scalar Module only for user scalars which are of the General and Passive type. The viscosity
property is used by the User Scalar Module only if the scalar diffusivity is to be calculated by the Schmidt number
approach. The density and viscosity properties are discussed in detail in the Flow Module (see Volume Conditions).
A typical input panel for scalar diffusivity is shown.

Volume Condition Inputs for Scalar Diffusivity
The Total Scalars field lets you know how many user scalars have been defined (see Model Options). You must set
each user scalars diffusivity as follows.
1. In the Current Scalar field, enter the scalar number that you want to make current, or use the arrow key
at the far end of the field to specify which scalar is current.
2. For the current scalar, pick the evaluation method to be used to calculate the scalar diffusivity (D). There
are three choices available:
3. Constant-D = value specified in m
2
/s.
Modules
221
4. Schmidt Number - D = /Sc
5. User Sub (udiff_scalar) - D is defined by a user subroutine (udiff_scalar). Please see User Subroutines for
details.
6. Enter the value of diffusivity or Schmidt number as appropriate.
BOUNDARY CONDITIONS
The User Scalar Module is fully supported by the Cyclic, Thin Wall, and Arbitrary Interface boundary conditions.
(See Cyclic Boundary Conditions, Thin-Wall Boundary Conditions or Arbitrary Interface Boundary Conditions for
details on these types of boundary conditions and instructions for how to implement them.)
All of the general boundary conditions for the User Scalar Module are located under the Scalar tab and can be
reached when the boundary condition setting mode is set to General. Each boundary condition is assigned a type
(e.g., Inlet, Outlet, Wall, etc.). See BC Type for details on setting boundary condition types.
The User Scalar Module differs from the other modules in the fact that the boundary condition for a user scalar has
been generalized. The method described below works for the following boundary condition types: Inlets, Outlets,
Walls, and Rotating Walls.
Boundary conditions which are of type Symmetry will always have a zero gradient condition applied for the user
scalar equations. Boundary conditions which are of type Interface will have a matching flux condition (see equation
5-3).
The generalized boundary condition for user scalars is evaluated according to the following equation:

(5-4)
You are required to assign values to the coefficients a, b, and c. Different boundary effects can be accomplished by
the choice of coefficients a, b, and c and are summarized below.
Boundary Condition Coefficient Settings for Different Effects
Desired Effect
Coefficient Setting
Result
a b c
Fixed Value
(Dirichlet)
a=0 b0 c=c

Fixed flux
(Neumann)
a0 b=0 c=c

222
Flux as Function
of Value
(Combined)
a0 b0 c=c

A typical input panel for any user scalar boundary condition is shown.

Boundary Condition Inputs for User Scalar Coefficients
each user scalars boundary condition coefficients:
1. In the Current Scalar field, enter the scalar number that you want to make current, or use the arrow key
2. For the current scalar, pick the evaluation method to be used to specify the c coefficient. The choices are
Constant value or User Defined c (see User Subroutines for details).
3. Enter the values for coefficients a, b, and c keeping in mind equation 5-4 and the information in table 5-2.
INITIAL CONDITIONS
details.
The Initial Conditions can be specified as constant values or read from a previously run solution file. If constant
values are specified then you must provide initial values required by the User Scalar Module. The values are under
the Scalar tab and a value must be set for every user scalar variable.
SOLVER CONTROL
Click the Solver Control [SC] tab to see the Solver Control Panel. See Control Panel-Solver Control for details.
The Solver Control panel provides access to the settings that control the numerical aspects of the CFD-ACE-Solver
and output options. The User Scalar Module is different than the other modules in that all of the numerical
controls are located on the Solver Control page under the Scalar tab.
Modules
223

Numerical Control Settings for User Scalar Variables
The mechanics of setting the numerical control parameters is the same for all four parameters (Solver, Spatial
Differencing, Under Relaxation, and Limits). Each parameter is displayed in its own region, and the instructions
below should be followed for every numerical control parameter:
each user scalars numerical control parameters as follows.
1. In the Current Scalar field, type in the scalar number that you want to make current, or use the arrow key
2. For the current scalar, assign an evaluation method and/or values as appropriate.
224
The Solver Control section includes the following:
Solver Selection In the Solvers tab, you may select the linear equation solver to be used for each
user scalar equation. The default linear equation solver is the conjugate gradient
squared + preconditioning (CGS+Pre) solver with 50 sweeps and a convergence
criteria is 0.0001. See Solver Selection for more information on the different
linear equation solvers available and Linear Equation Solvers for numerical details
of the linear equation solvers.
Spatial Differencing
Scheme
Under the Spatial Differencing tab you may select the differencing method to be
used for the convective terms in the user scalar equations. The default method is
first order Upwind. See Control Panel-Spatial Differencing Scheme for more
information on the different differencing schemes available. Also see Numerical
Methods-Discretization for numerical details of the differencing schemes.
Under Relaxation
Parameters
In the Under Relaxation region you may select the amount of under-relaxation to
be applied for each of the solved user scalar variables. See Numerical Methods-
Under Relaxation for numerical details of how under-relaxation is applied.
The user scalar equations use an inertial under relaxation scheme and the default
values are 0.2. Increasing this value applies more under-relaxation and therefore
adds stability to the solution at the cost of slower convergence.
The default values for all of the under relaxation settings will often be sufficient.
In some cases, these settings will have to be changed, usually by increasing the
amount of under relaxation that is applied although if the solution of the scalar
equation is relatively simple, smaller values may be used to increase the
convergence rate. There are no general rules for these settings and only
experience can be a guide.
Variable Limits Settings for minimum and maximum allowed variable values are in the Limits
region. CFD-ACE+ will ensure that the value of any variable will always remain
within these limits by clamping the value.
OUTPUT
There are no settings under the Output tab that affect the User Scalar Module. See Control Panel-Output Options
for details. All scalars and the associated diffusivity coefficients are output by default.
Summary Output Under the Summary tab on the Solution Control page, select the summary information to
be written to the text based output file (modelname.out). Activating the User Scalar
Module allows output of a scalar flux summary in addition to the general summary
output options. See Control Panel-Summary Output for details on the general summary
output options including boundary integral output and monitor point output).
The scalar flux summary will provide a tabulated list of the integrated scalar flux (scalar
unit-kg/s) through each flow boundary (inlets, outlets, interfaces, etc.).
Graphical Output Under the Graphics tab, you can select the variables to output to the graphics file
(modelname.DTF). These variables will then be available for visualization and analysis in
CFD-VIEW. Activating the User Scalar Module allows output of the variables listed:
Scalar Module Graphical Output
Modules
225
Variable Units
Density kg/m
3

Scalar Values scalar units
Scalar Diffusivity
kg/m-s (for passive or general scalar)
m
2
/s (for poisson scalar)

POST PROCESSING
CFD-VIEW can post-process the solutions. When you activate the User Scalar Module, the scalar fields can be seen
with surface contours and analyzed through the use of point and line probes. A complete list of post processing
variables available as a result of using the Scalar Module is shown in the table.
D_ScalarName Scalar Diffusion Coefficient kg/m-s
ScalarName Scalar Name -
The scalar flux summary written to the output file (modelname.out) is often used to determine quantitative
results. The scalar flux summary can also be used to judge the convergence of the simulation. Due to the law of
conservation of flux, the summation of all scalar flux into and out of the computational domain should be zero
(unless scalar sources or sinks are present). In the simulation a summation of exactly zero is almost impossible, but
you should see a summation that is several orders of magnitude below the total scalar flux inflow.
How do I fix the value of my user scalar at a boundary?
Set the generalized boundary condition coefficients to:
a = 0, b = 1, c = desired value.
How do I fix the flux of my user scalar at a boundary?
Set the generalized boundary condition coefficients to:
a = 1, b = 0, c = desired flux.
226
References
Versteeg, H.K. and Malasekera, W., 1995, "An Introduction to Computational Fluid Dynamics." John Wiley & Sons
Inc, New York, pp24.

Radiation Module
Introduction
The Radiation Module enables you to solve radiation problems. Electromagnetic radiation is emitted by all
substances due to the changes in the internal molecular and atomic energy states. The wavelength of
electromagnetic radiation ranges from very long radio waves to very short cosmic rays. The visible light is in a
narrow range from 0.4 - 0.7 mm and thermal radiation is in the infrared range. One important difference between
radiation and other modes of heat transfer is that radiation does not require a medium as a carrier of energy. Also,
for conductive and convective modes of heat transfer, the energy transfer is a function of the temperature
difference between the substances. On the other hand, the radiant energy emitted by a substance is a function of
the fourth power of the absolute temperature. Thus, the radiative heat transfer becomes dominant at high
temperatures.
Radiation heat transfer is very important in semiconductor applications. Basic models for radiative heat transfer,
like surface-to-surface, can be solved fairly easily. However, the more complex problems for semiconductor
applications that involve participating media, specular radiation, and thin film growth require much more complex
methods such as the Discrete Ordinates Method (DOM) and the Monte Carlo method. CFD-ACE+ supports all of
these methods. You can opt for one of the methods based on considerations of computational speed and accuracy.
The Radiation topic includes the following sections:
Check that these links are working:
Applications
Theory
Blackbody Radiation
Radiation Properties
Radiation Characteristics of Gases
Radiative Transfer Equation (RTE)
Solution Methods
Surface-to-Surface
Discrete Ordinate Method
Monte-Carlo Method
P1 Method
Absorption Coefficient Sets
Emissivity Sets
Scattering Coefficient Sets
Spectral Refractive Index Sets
Specularity Sets
Modules
227
Post Processing
References

Applications
Rapid Thermal Processing and Rapid Thermal Chemical Vapor Deposition are two important applications of
radiation heat transfer in semiconductor systems. Radiative heat transfer is used to heat the wafers to enhance
deposition rates in many chemical vapor deposition (CVD) systems. The Radiation Module has automotive
applications in climate control and underhood cooling.
The Radiation Module can do the following:
Obtain surface temperatures of individual and stacked wafers.
Be used as a design tool to evaluate wafer temperatures and prevent damage to the wafers during the
manufacturing process.
Evaluate the change in growth rates of thin films with and without the effects of radiation heating.
Solve radiative heat transfer problems using one of the available methods. Even complex problems can be
handled using this capability. Heat transfer through translucent solids and interference by thin films are
notable examples of the use of this module to simulate complex problems.

Theory
check that these links work.
INTRODUCTION TO RADIATION THEORY
This section includes the following topics:
Blackbody Radiation
Radiation Characteristics of Gases
Radiative Transfer Equation (RTE)
BLACKBODY RADIATION
A blackbody is a perfect emitter and absorber of radiation. Using quantum mechanical arguments, it has been
shown by Planck and later verified by experiments that the spectral distribution of emissive power of a blackbody
is given by, for example, Siegel and Howell, 1992:

Eq 1

228
where

Eq 2
where h is Plancks constant (6.6260755x10-34 Jsec), k is Boltzmanns constant (1.380658x10-23 J/K), is the
wavelength of radiation, c is the speed of light, n is the refractive index of the medium into which emission occurs,
all with reference to vacuum, and T is the absolute temperature. The previous equation is independent of the
nature of the material emitting radiation. The following equation shows the blackbody emissive power as a
function of wavelength for different absolute temperatures. Two important observations can be made from this
figure: (1) the energy emitted at all wavelengths increases with temperature; (2) the peak spectral emissive power
shifts toward a smaller wavelength as the temperature increases. Wien derived a relationship for wavelength at
which maximum emissive power occurs, given by

Eq 3
which is called the Wiens displacement law. Integrating equation 6-1 over all the wavelengths, assuming n is
spectrally constant, results in the Stefan-Boltzmann law given by

Eq 4
where is the Stefan-Boltzmann constant (e5.67051x10-8 W/m
2
K
4
).
Modules
229

Spectral Emissive Power of a Blackbody at Different Temperatures (Siegel and Howell)
The Plancks spectral distribution gives the maximum intensity of radiation that any body can emit in a vacuum at a
given wavelength and temperature. The energy emitted in a wavelength band required for the non-gray
calculation is obtained by calculating the area under the Plancks curve. The fractional energy emitted in a
wavelength band [
1
,
2
] can be obtained analytically using a series approximation developed by Chang and Rhee:

Eq 5
230
where:

Eq 6
RADIATION PROPERTIES
All real substances do not absorb or emit as blackbodies. The emissive power of an arbitrary surface at
temperature T into a medium of refractive index n is given by

Eq 7)
where is the total hemispherical emissivity of the surface and varies between 0 and 1. The emissivity is, in
general, a function of the material, condition of the surface (rough or polished), the wavelength of the radiation
and the temperature of the surface.
The spectral hemispherical emissive power of a surface is given by:

Eq 8
where
is called the spectral hemispherical emissivity. The total emissivity and spectral emissivity are related by
the following equation:

Eq 9
When radiation is incident on a surface, some of the energy is absorbed, some reflected and the rest transmitted.
This behavior is characterized by: absorptivity (), defined as the fraction of incident energy that is absorbed;
reflectivity (), defined as the fraction of energy reflected; and transmissibility () defined as the fraction of energy
transmitted. Clearly, the sum of these quantities is unity, that is:

Eq 10
For an opaque surface, the transmissivity is 0 and hence

Eq 11
Kirchhoffs law states that at thermal equilibrium, the emissivity of a surface is equal to the absorptivity, that is:
Eq 12
Combining the previous two equations:

Eq 13
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231
RADIATION CHARACTERISTICS OF GASES
The absorption and emission characteristics of gases depend on the thermodynamic state of the gas. In general
gases absorb and emit only in narrow wavelength bands and hence most of the gases are not gray. Fortunately,
many gases are relatively transparent to thermal radiation in temperature ranges of common engineering
problems, and their presence can be ignored (non-participating media). However, certain gases (combustion
products) participate in radiative transport even at relatively low pressures and temperatures. The gases which
have these low temperature radiation characteristics are similar, in that the constituent molecules are non-
symmetric and polar. These gases include CO
2
, H
2
O, CO, SO
2
and many hydrocarbons.
Often, the data on radiative property of gases is presented in terms of emittance (
g
). But the absorption
coefficient is needed to solve the radiative transfer equation. To obtain the absorption coefficient from the
emittance data, the following formula can be used:

Eq 14
where L
m
is the mean beam length which may be calculated (for optically thin gas radiating to its entire boundary)
as:

Eq 15
where V is the volume of the enclosure and A is the area of the boundaries.
RADIATIVE TRANSFER EQUATION (RTE)
The integro-differential radiative heat transfer equation for an emitting-absorbing and scattering gray medium can
be written as

Eq 16
where is the direction of propagation of the radiation beam, I is the radiation intensity which is a function of
both position (r) and direction (), and are the absorption and scattering coefficients respectively, I
b
is the
intensity of black body radiation at the temperature of the medium and is the phase function of the energy
transfer from the incoming ' direction to the outgoing direction . The term on the left-hand side represents the
gradient of the intensity in the specified direction . The three terms on the right-hand side represent the changes
in intensity due to absorption and out-scattering, emission and in-scattering,respectively. The heat transfer is
schematically shown here.
232

Radiative Heat Transfer in an Emitting-Absorbing and Scattering Gray Medium
The boundary condition for solving the above equation 6-16 may be written as:

Eq 17
where I is the intensity of radiant energy leaving a surface at a boundary location, is the surface emissivity, is
the surface reflectivity, and n is the unit normal vector at the boundary location.

Solution Methods
INTRODUCTION TO SOLUTION METHODS
A number of numerical techniques are available for solving the radiative transfer equation. The following methods
have been implemented in CFD-ACE+ for the solution of the radiative heat-transfer equation and are described in
this section:
Surface-to-Surface
Discrete Ordinate Method
Monte-Carlo Method
P1 Method
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233
Activate the Radiation Module from the PT panel. Use the MO panel > Rad tab to select the solution method of
choice.

SURFACE-TO-SURFACE (STS) METHOD
This section covers the following topics for the STS method.
Theory
Limitations
Grid Requirements
Implementation
Option Panels
STS THEORY
If the optical thickness of the participating medium is very thin, the right-hand side of equation 6-16 is zero. The
solution technique is very similar to the YIX method (Tan and Howell, 1990).

Eq 18
The integral formulation of the above equation is

Eq 19
where:
E
s
= T
4

= the blackbody emission power

= the Stefan-Boltzmann constant
q
s

= the surface radiation flux
g = E
s
-(1-)/
= the radiosity

n and n' are normal at r and r', respectively
The kernel, K , is defined as:

where is the visibility function defined as:

234
Equation 6-19 can be written as

Eq 20
where is the location hit by the ray emitted from r in the direction.
The angular integral on the right hand side of equation 6-20 can be replaced by numerical quadrature of the form

Eq 21
where is the angle between the normal and and M are the number of angular integration points. Then the
discrete form of equation 6-20 is:

Eq 22
where r'
ij
is the hit point of the ray emitted from r'
i
in
j
.
STS LIMITATIONS
The Surface-to-Surface model does not account for any participating medium; hence, radiation through semi-
transparent solids cannot be handled. This model supports gray radiation only and does not work with cyclic
boundary conditions.
STS GRID REQUIREMENTS
This method can be applied to any geometric system (3D, 2D planar, or 2D axisymmetric). In addition, all grid cell
types are supported (quad, tri, hex, tet, prism, poly). Note that this method does not require any volume mesh
between the boundaries, and will not interact with it if it exists.
STS IMPLEMENTATION
After selecting Radiation (Rad) on the PT panel of the Control Panel, select your models options and then move
through the remaining tabs to completely define your model. This section describes the various Control Panel
options available.
Note Gray and Non-Gray options are not supported by the STS model.
STS OPTION PANELS
MO PANEL
The MO (model options) panel contains three tabs on its left side. The Shared tab contains no settings that affect
the Radiation model, and the Advanced (Adv) tab contains no options for STS. Use the Radiation (Rad) tab to set
most of the specifications for your model.
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235
The following image shows the MO panel with the Rad tab selected. In this image the Surface to Surface model
and Solar Irradiation option are selected. If Solar Irradiation is not selected, then Specify Radiation Sources is
unavailable.

Model Options Panel (Rad tab) with STS and Solar Irradiation Selected
See Also
Emissivity Sets
Rad Tab Options (STS MO Panel)
Model Select Surface to Surface from the available options.
Accuracy You can select a level of accuracy from the following choices: Low, Moderate, High, and
Extremely High. The default method is Moderate and is usually acceptable for most
simulations. Each higher level of accuracy adds almost an order-of-magnitude to the
computational time, while the actual increase in solution accuracy may only be 10%. For
this reason you should refrain from increasing the accuracy setting unless absolutely
necessary.
Subiteration Determines how many times the STS method is called for each solver iteration. The default
setting is 1 and is usually sufficient. In some cases, increasing this value can increase the
overall convergence rate of the simulation, but it will not change the solution.
Environment
Temperature
Use if any of the surfaces can see outside of the computational domain. This may happen if
the domain is not closed, if some surfaces are transparent, or if some surfaces have their
surface normal pointing outward. In any case, the surfaces that can see outside of the
computational domain will be exchanging radiative heat transfer with a black body at the
environment temperature. The default value is 300 K. If you want no radiative exchange
with the outside world, then you can set the environment temperature to 0 K.
236
Solar Irradiation Enables you to model point radiation sources. Once this feature has been activated, you
will be able to Specify Radiation Sources that are present. A radiation source can be used
to model solar radiation.

Radiation Sources Dialog Box
Use the Radiation Sources panel as follows:
1. Set the number of Total Sources and click OK.
2. For each radiation source, give a direction and an intensity value. The direction is
specified by supplying a normal vector which gives the direction of the incoming
radiation. The radiation source itself is assumed to be located an infinite distance
away from the global coordinates system origin. The intensity value (W/m2)
determines the intensity of the radiation source. (For solar radiation the intensity
is usually on the order of 700-800 W/m2).
3. Click Insert to add a new row above the active row.
4. Click Append to add a new row to the end of the table.
5. Click Delete to remove the highlighted row.
VC PANEL (STS)
Before any property values can be assigned, one or more volume condition entities must be made active by picking
valid entities from either the Viewer Window or the VC Explorer. Depending on the property values selected,
various options are available. For more information on the VC panel options, please refer to ACE User Manual >
CFD-ACE-GUI > Control Panel > Volume Conditions.
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237

VC Panel > Rad Tab (STS)
Media Participation Select one of the Absorption Coefficient sets (which have been defined under MO panel >
Rad tab).
For the STS method, the value of the set acts as a flag to let the solver know whether the
volume is transparent or opaque. Acceptable set values are 0 (transparent) and -1
(opaque).
Default Emissivity Set Select one of the Emissivity sets (which have been defined under MO panel > Rad tab).
Even though emissivity is a boundary property, you are given the opportunity to select an
emissivity set at the VC level for ease of use. Indeed, the emissivity set chosen here will be
applied to all of this volumes boundaries for which the emissivity option is From VC (to
be selected under BC panel > Rad tab of each individual boundary). This allows fast and
easy setup of boundary emissivity if the same value is to be applied at many boundaries.
If the emissivity option of an interface boundary is set to From VC, and the two volumes
that share this boundary have a different emissivity set selected, the emissivity of the
opaque volume will be applied to the interface boundary.
See Also
Emissivity Sets
BC PANEL (STS)
Each boundary condition is assigned a type (for example, Inlet, Outlet, Wall, and so forth). Because radiation is a
ray-based phenomenon, a radiation boundary condition must be given for all of the computational boundaries in
the model including inlets and outlets.
238
All of the general boundary conditions for the Radiation module are located under the BC radiation (Rad) tab and
can be reached when the BC Setting Mode is set to General and a Boundary is selected from the Viewer Window
or the BC Explorer. For more information on the BC panel options, please refer to ACE User Manual > CFD-ACE-GUI
> Control Panel > Boundary Conditions.

BC Panel > Rad Tab (STS Method)
Surface Normal If Surface Normal is set to Inward, then the computational boundary is exchanging
radiative information with the interior (volume) of the computational domain.
If Surface Normal is set to Outward, then the computational boundary is exchanging
radiative information with the external environment: it can exchange radiation fluxes with
the environment based on the Environment Temperature (as defined under MO panel >
Rad tab > Environment Temperature), as well as with other Outward boundaries from
domains not attached to the current one (that is, no grid exists between either boundaries
of each volume).
Surface Type Use Surface Type to specify an Opaque or a Transparent surface type.
Note The Surface Normal and Surface Type options appear for all boundary types except
the Interface type.
Emissivity Set Select From VC or one of the emissivity sets (which have been defined under MO panel >
Rad tab. If From VC is selected, the emissivity value will be taken from the set chosen
under VC panel > Rad tab > Default Emissivity Set.
See Also
Emissivity Sets
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239
IC PANEL (STS)
The STS model requires no settings here.
SC PANEL (STS)
The STS model requires no settings here.
OUT PANEL (STS)
The STS model does not have any specific output.
Note on .sts.rst File - When the Restart option is checked on the Out panel > Restart tab, a modelname_sts.rst file
is created at the end of the solution. This file consists of all the intermittent data required to calculate form factors.
The time required to calculate this data is huge. When the user wants to restart the DTF, the solver directly reads
this file from the working directory, and the time to recalculate the intermittent data is thus reduced and the
process becomes faster. In the absence of an *_sts.rst file at the time of restart, the solver writes a warning
message in the OUT file informing that the *_sts.rst is not available, and the simulation will continue to run by
generating the file again.
RUN PANEL (STS)
The Run panel allows you to control start/stop CFD-ACE-Solver and monitor the simulation while it is running. For a
complete description, please see ACE User Manual > CFD-ACE-GUI > Control Panel > Run Controls.

DISCRETE ORDINATE METHOD INTRODUCTION
Two different approaches are available in CFD-ACE+ for the solution of Radiative Transfer Equation (RTE) in general
participating media. These are the Sn Discrete Ordinate Method (SnDOM) (Fiveland, 1988) and the Control Angle
Finite Volume Method (CAFVM) (Raithby and Chui, 1990; Chai, Lee and Patankar, 1994). They are collectively
referred to as discrete ordinate methods (DOM) in CFD-ACE+. A detailed description of the implementation of
these methods for multi-dimensional radiation in unstructured grids in the context of CFD-ACE+ is available
(Vaidya, 1998).
DOM THEORY
This section describes the following topics:
Wall Boundary
Symmetry Boundary
Inlet Exit Boundary
Fresnel Interface Boundary
Conjugate Heat Transfer
AAQ Model
The Sn quadrature schemes available in CFD-ACE+ are: S4, S6, S8, and S12. The number of ordinate directions used
in the radiation computations when using the above schemes are, respectively, 24, 48, 80, and 168 in three-
240
dimensional problems, and one half of those in the case of two-dimensional problems with or without
axisymmetry. In CFD-ACE+, the S4 approximation, which considers 12 ordinate directions in two dimensions (24 in
three dimensions) is currently the default option. The selection of ordinate directions is not arbitrary but must
satisfy the symmetry and moment invariance constraints.
In CAFVM, since the computational directions can be user specified, it requires the specification of the number of
cells N and N in the polar and azimuthal directions, respectively, in the discretization of a unit sphere as shown
here.

Unit Sphere discretization in CAFVM
Note that the user specified N
and N
are taken to refer to the total number of control cells in the discretization
of a full unit sphere. The spherical coordinate extents and the total number of directions used in the computations
are:
3D: (0 , 0 2)
Total number of computed directions = N

2D: (0 /2, 0 2)
Total number of computed directions = (N

2) N

2D Axisymmetric: (0 , 0 )
(N
/2)
In the discrete ordinate method, equation 6-16 and equation 6-17 are replaced by a discrete set of equations for a
finite (specified) number of ordinate directions. The integral terms on the right hand side of equation 6-16 is
approximated by a summation over each ordinate. The discrete-ordinate equations may then be written as:
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241

Eq 23
In the previous equations, m and m' denote the outgoing and incoming directions, respectively. For a direction m,
W
m
represents the associated weight while , , and represent the direction cosines corresponding to the x, y
and z coordinates respectively. Equation 6-23 represents M coupled partial differential equations for M intensities,
Im.
For the gray model, the subscript should be dropped from the above equation and F becomes unity. In the non-
gray model, the radiative properties are assumed to be functions of wavelength only. For strongly participating
media such as combustion products, in addition to the wavelength dependence, the radiative properties are
functions of local temperature, pressure, and composition of the gas. Hence, the radiative properties need to be
calculated using either narrow-band or wide-band models, and they should be provided as input to this model.
The in-scattering term on the right-hand side of equation 6-23 contains the phase function which is dependent
on the medium. In CFD-ACE+, the medium is assumed to be linearly anisotropic for which the phase function may
be written as

Eq 24
where a
0
is an asymmetry factor that lies between -1 and 1. The values -1, 0, 1 denote backward, isotropic and
forward scattering, respectively. In CFD-ACE+, the in-scattering term is evaluated explicitly using the previous
iteration values and, hence, the discrete-ordinate equations are de-coupled and the equations are solved
sequentially.
Equation 6-23 is numerically integrated over each control volume of the flow domain for each ordinate direction
'm. (See Appendix C for details.)
Under conditions of local thermodynamic equilibrium, the net radiative heat source in a computational cell is the
difference between the energy absorbed and the energy emitted, given by:

Eq 25
where is the volume of the cell. This source term is added to the discretized fluid enthalpy equation. This source
term will be zero for a non-participating medium k
= 0 .
WALL BOUNDARY
The outgoing intensity at an opaque wall is the sum of the intensity contributions due to emission and reflection
from the wall:

Eq 26
242
At an adiabatic wall, the wall temperature is calculated by balancing the radiative and conductive heat fluxes. The
specular
s
and diffuse
d
components of reflectivity can be specified using the specularity parameter as follows:

Eq 26a
SYMMETRY BOUNDARY (SPECULAR REFLECTION)
A symmetry boundary is a purely specularly reflecting surface:

Eq 27
INLET EXIT BOUNDARIES
At these boundaries, as in the case of an opaque wall, we have:

Eq 28
When the boundary faces are not aligned with the specified angular discretization of a unit sphere, errors arise due
to truncated solid angles. In the CAFVM approach, where each discrete direction can be associated with a finite
solid angle, that is, a surface patch on a unit sphere, such errors can be minimized by dividing the patch into finer
subdivisions (see for example, Vaidya 1998), as illustrated in the following figure. Currently, this numerical
approach for achieving increased accuracy is available for the CAFVM approach only and not for SnDOM.

Unit sphere subdivision at a Boundary Face
FRESNEL INTERFACE BOUNDARY
At a Fresnel interface, which is the interface between media of different refractive indices, radiation incident on
the interface is both reflected and transmitted.
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243

Optics at a Fresnel interface
When the propagation is from a medium of higher refractive index, the radiation from that side of the interface
undergoes Total Internal Reflection (TIR) and zero transmission when the incident angle is greater than the critical
angle. In general, the reflected and transmitted directions are not expected to coincide with the specified
discretization directions. A subdivision approach (Murthy and Mathur, 2000) is used for computing these reflected
and transmitted fluxes, with the implementation in CFD-ACE+ (Vaidya, 2011) designed for improved accuracy.
Currently, Fresnel interface boundaries can be handled only in the CAFVM and not SnDOM approach.
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Unit Sphere Subdivision Configuration
The transmitted intensity direction at a Fresnel interface is obtained using Snells law while the reflected direction
is obtained using the law of specular reflection. The spectral reflectivity and transmissivity optical properties can
be computed from a plane wave electromagnetic analysis. In the current implementation, assuming the Fresnel
interface to be an ideal dielectric-dielectric interface and the radiation to be unpolarized, the spectral reflectivity
for incidence from medium 1 to medium 2 is computed as

Eq 29
where and are the reflection coefficients for parallel and perpendicular polarizations, respectively,
expressed as:

Eq 30
Here, n
1
and n
2
are the refractive indices of the media,
1
is the incident, and
2
is the transmission angle.
CONJUGATE HEAT TRANSFER
For conjugate heat transfer including radiation, the temperature of the gas-solid interface is required to calculate
the radiation intensity boundary condition. At the interface, the heat flux from both sides must be continuous, that
is
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245

Eq 31
where K
g
and K
s
are thermal conductivities of the gas and solid, respectively. In discretized form, the above
equation may be written (for orthogonal grids) in terms of the interface temperature (T
i
) as

Eq 32
where

Eq 33
and Q
rad
is the net radiative heat flux at the interface which is the difference between the radiative energy
absorbed and the energy emitted at the interface. The emission term in the above equation is linearized to obtain
a semi-implicit solution for the interface temperature. The net gain/loss of heat due to absorption/emission is
added as a source term to the energy equation on both sides of the interface as:

Eq 34
For body-fitted-coordinate (BFC) grids, the approach is similar but includes non-orthogonal cross-terms. For
turbulent flows, the thermal conductivity of the gas in the above equation is replaced by an effective thermal
conductivity. The effective thermal conductivity is evaluated from wall functions for turbulent momentum and
thermal boundary layers.
At the interface between a transparent solid .0and gas, the above source terms are not included because it is
accounted by solving the discrete-ordinate equations in the transparent solid using the appropriate absorption
coefficient.
AAQ MODEL
The AAQ model provides a more conservative formulation in calculating the incidence radiative flux on a wall for
general geometries. In the discrete ordinate approach, intensities are calculated along pre-selected directions.
Each selected direction accounts for radiation within a solid angle of W
i
which is the weighting factor for direction
i.
When calculating the incident flux on a wall, even though the representative ray may be along the incoming
direction, some of the rays within the included solid angle may not be along the incoming direction. To account for
this, a correction factor is applied to the calculated incident radiation flux. This correction factor is calculated based
on the fact that the summation of the solid angles associated with the incoming rays must add up to .
DOM LIMITATIONS
The Discrete Ordinate Method, in general, is comparatively not very accurate for optically thin media. The SnDOM
Discrete Ordinate Method, in contrast to the CAFVM method, has problems with specular radiation. The ordinate
set implemented in the SnDOM method Radiation module is symmetric only about the x, y and z coordinate axes.
Therefore, the specular reflection boundary condition (used for symmetry) is accurately imposed only for
boundaries that are aligned with the coordinate axes. It is not very accurate for optically thin media.
246
The spectral distribution is subdivided into a finite number of bands within which the properties are assumed
uniform. In actuality these properties are not uniform and this can lead to inaccuracies. The radiative properties
are also highly dependent on the wavelength of the light. Since uniform properties are assumed in a spectral band
this can also lead to inaccuracies in the solution.
DOM GRID REQUIREMENTS
The general grid generation concerns apply; that is, ensuring that the grid density is sufficient to resolve solution
DOM IMPLEMENTATION
After selecting Radiation (Rad) on the PT tab of the Control Panel, move through the remaining tabs to select and
define your model. This section describes the various options available.
DOM OPTION PANELS
MO (MODEL OPTIONS) PANEL
The MO (model options) panel contains three tabs on the left side of the panel. The Shared tab contains no
settings that affect the Radiation model. Use the Radiation (Rad) tab to set most of the specifications for your
model. Use the Adv tab to set additional properties for the selected DOM Option (SnDOM or CAFVM).
These options refer to the Sn Discrete Ordinate Method (SnDOM) and the Control Angle Finite Volume Method
(CAFVM), collectively termed simply as discrete ordinate methods. You can specify unique emissivity sets and
absorption coefficient sets with both SnDOM and CAFVM options. If you choose the CAFVM option, you can
specify refractive index and specularity sets. Usually each boundary surface in the simulation requires specification
of emissivity and specularity sets, and each solid or fluid volume requires absorption coefficient and refractive
index sets.
You can use the DOM method in the gray (wavelength independent properties) or non-gray (wavelength
dependent properties) mode. To use the gray mode, simply ensure that the Non-Gray box is unchecked. If you
activate Non-Gray, you must input the Number of Bands and Specify Wavelength Bands to be used for radiative
property specifications. DOM Options vary based on the Model and DOM Options selected.
The following image shows the MO panel of the Control Panel with the Rad tab selected. The following images
show the various combinations available for Model, DOM options, and gray properties.
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247

Discrete Ordinate Method (DOM), SnDOM, Non-Gray

Discrete Ordinate Method (DOM), SnDOM, Gray
248

Discrete Ordinate Method (DOM), CAFVM, Non-Gray

Discrete Ordinate Method (DOM), CAFVM, Gray
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249
See Also
Emissivity Sets
Spectral Refractive Index Sets
Specularity Sets
Rad Tab Options (DOM MO Panel)

Model Select Discrete Ordinate Model from the available options.
DOM Options Select SnDOM or CAVFM.
Non-Gray Check this box for Non-Gray options:
Number of Bands - Specify the number of bands.
Specify wavelength bands Enter the wavelengths in m.
Emissive Power (User sub(uradiation))
Adv Tab Options (DOM MO Panel)

SnDOM

In the Quadrature Scheme pull-down menu, specific quadrature schemes of the Sn
discrete ordinate method can be selected. These quadrature schemes are: S4 (default),
S6, S8, and S12. The number of ordinate directions used in the radiation computations
when using the above schemes are, respectively, 24, 48, 96, and 168 in three-
dimensional problems, and one-half of those in the case of two-dimensional problems
with or without axisymmetry. Higher-order schemes such S8 and S12 are particularly
more demanding on computational resources because of the increased number of
directions that need to be stored and solved.
250
CAVFM

Because the computational directions can be user-specified, the specification of the
number of cells N and N in the polar and azimuthal directions, respectively, are required
in the discretization of a unit sphere. Note that the user-specified N and N are taken to
refer to the total number of control cells in the discretization of a full unit sphere. The
spherical coordinate extents and the total number of directions used in the computations
include the following:
3D: (0 , 0 2)

2D: (0 /2, 0 2)
Total number of computed directions = (N

2) N

2D Axisymmetric: (0 , 0 )
(N
/2)
VC PANEL (DOM)
Before any property values can be assigned, one or more volume condition entities must be made active by picking
valid entities from either the Viewer Window or the VC Explorer. Depending on the property values selected,
various options are available. For more on the VC panel options, please refer to ACE User Manual > CFD-ACE-GUI >
Control Panel > Volume Conditions.
See Also
Emissivity Sets
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251
BC PANEL (DOM)
To assign boundary conditions and activate additional panel options, select an entity from the Viewer Window or
the BC Explorer.
All of the general boundary conditions for the Radiation module are located under the Radiation (Rad) tab and can
be reached when the boundary condition setting mode is set to General. Each boundary condition is assigned a
type (e.g., Inlet, Outlet, Wall, etc.). See BC Type for details on setting boundary condition types. This section
describes the implementation of each BC type with respect to the Radiation Module.
The Radiation Module handles boundary conditions slightly differently than most of the other modules. Because
radiation is a ray-based phenomena, a radiation boundary condition must be given for all of the computational
boundaries in the model. This means that even inlets and outlets must have radiation boundary conditions.
See Also
SC PANEL (DOM)
The Solver Control (SC) panel provides access to the various settings that control the numerical aspects of the CFD-
ACE-Solver and all of the output options.
Iter Use the Iter tab to specify the number of times the DOM method is called for each
solver iteration. The default setting is 1 and is usually sufficient. In some cases,
increasing this value can increase the overall convergence rate of the simulation,
but it will not change the solution.
Other tabs Refer to user manual
For more on the SC panel options, please refer to ACE User Manual > CFD-ACE-GUI > Control Panel > Solver
Controls.
OUT PANEL (DOM)

Graphical Output Use the Graphics tab to select the variables to output to the graphics file
(modelname.DTF). These variables will then be available for visualization and analysis
in CFD-VIEW. Activation of the Radiation module allows output of the variables listed.

Variable Units
Radiative Wall Heat Flux
W/m
2

Summary Output Use the Summary tab to select the summary information to be written to the text-
based output file (modelname.out). Activation of the Radiation module allows output
of a heat transfer summary, in addition to the general summary output options. (See
Summary Output for details on the general summary output options including
boundary integral output, diagnostics and monitor point output).
The heat transfer summary will provide a tabulated list of the integrated heat transfer
(J/s) through each of the thermal boundary (walls, inlets, outlets, interfaces, etc.). This
summary will separate the heat transfer due to radiation and the heat transfer due to
252
conduction/convection.
RUN PANEL (DOM)
The Run panel enables you to control the CFD-ACE-Solver and monitor the simulation while it is running. For a
complete description, please see ACE User Manual > CFD-ACE-GUI > Control Panel > Run Controls.

MONTE CARLO METHOD INTRODUCTION
The Monte Carlo (MC) method is considered one of the most accurate methods for the calculation of radiative
heat transfer. This is because of its ability to treat all directions of radiative transfer in a continuous fashion (rather
than along discrete directions, as in the Discrete Ordinates Method), and its ability to account for strong
oscillations in the spectral radiative properties. In addition, it is the only method that can treat non-diffuse
reflection from walls.
The Monte Carlo model computes radiative properties from first principles. In addition, it accepts surfaces of many
different reflection characteristics (for example, diffuse, specular, and partially specular). It can also account for
coatings on surfaces. Thus, specifying radiative properties in this model is not a simple matter of specifying
emissivities and reflectivities.
Although the Monte Carlo Method can be used to predict radiative transfer in any scenario, this particular model
was developed with the semiconductor material processing industry in mind. Thus, its strength is best realized for
Rapid Thermal Processing and Rapid Thermal Chemical Vapor Deposition applications, and in general, for
simulation of radiative heat transfer in semiconductor processing applications.
MC THEORY
This section describes the following topics:
Radiative Transfer Equation
Monte Carlo Raytracing
Patch Definitions
Radiative Properties
RADIATIVE TRANSFER EQUATION
In general, the radiative transfer equation can be solved using the Monte Carlo approach by tracing photon
bundles (or rays) through discrete control volumes, and by accounting for the various events (absorption, emission
and scattering) occurring within each control volume. Such volumetric raytracing, however, is prohibitively
expensive. Furthermore, thin films cannot be modeled using this approach because thin films grown by CVD are
often a few microns thick, while the reactor dimensions are in the order of tens of centimeters. Typically, CVD
reactors operate at low pressure. Quite often, more than 80% of the gas mixture in the reactor is comprised of an
inert gas such as argon. Under these circumstances, it is justifiable to assume that the gas within the reactor is
non-participating. In the absence of participating gases, the energy of a ray remains unchanged as it passes
through the gas and therefore, the solution to the radiative transport equation reduces to energy exchange
between surfaces. Participating solids can be treated by invoking the McMahon approximation, and by lumping
the effect of the solid volumes to the surface (i.e., boundary conditions). The exchange of energy between the
various radiatively active surfaces (so called patches) may be described by the following equation
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253

Eq 35
where:

Q
i
= Heat Flux (W)
q
i
= Heat Flux density (W/m
2
)
A
i
= Area (m
2
)
ij
= Kronecker delta
j
= Emissivity of Patch j
R
ij
= Radiation exchange matrix (fraction of radiation emitted by patch i and absorbed by patch j
ij
= Stefan-Boltzmann constant (5.669 x 10
-8
W/m
2
-K
4
)
T
i
= Average temperature of patch j (K)
MONTE CARLO RAYTRACING
In a Monte Carlo raytracing scheme, rays are emitted from a surface and traced until they are absorbed by the
same surface or any other surface. The emission, absorption, reflection or refraction of the ray depends on the
radiative properties of the surfaces on which the ray strikes, and certain stochastic relations. See (Modest, 1993)
and (Mazunder and Kersch, 2000).
The Monte Carlo raytracing, being an expensive calculation procedure, cannot be performed for every iteration of
the energy equation. Instead it is performed every hundred or so iterations. For example, if you have set up a case
for 500 iterations, it may be enough to perform five MC updates during the whole run. In some cases, only one MC
calculation may be sufficient. An example would be a case where all boundaries are isothermal, and you are
interested in the radiative heat flux on the various surfaces. For transient problems, performing MC updates once
may also be a good option.
PATCH DEFINITIONS
A patch is a group of faces which have identical radiative properties, have the same temperature, and can only
consist of cell faces that are adjacent to each other. In the current setup, we employ a simple ASCII file to set up
and input these radiative properties. The file must be named <modelname>.PATCH, and must reside in the
working directory. See What do the contents of a Patch File look like?.
In principle, it is possible to define each boundary cell face as a patch. This, however, leads to two problems:
1. The end result of Monte Carlo raytracing is the radiation exchange matrix R
ij
. This matrix has a size N
p
X
N
p
, which implies that for a simple problem involving 1000 boundary cell faces, one would need to store
10
6
real numbers. This is prohibitive, and not feasible for practical problems.
254
2. Some boundary cell faces may be extremely small. This will result in collection of very few rays, if at all.
The solution for these cells will, thus, be very poor statistically. In order to circumvent this problem,
boundary cell faces are grouped in to so-called patches.
Using the previous patch definition, the following conclusion may be drawn, and should be kept in mind while
defining patches:
1. Two cell faces cannot be grouped together to form a patch if their radiative properties are not the same,
even if all the other criteria are met.
2. The cells that are grouped together to form a patch must be adjacent to each other. The assumption is
that the radiative heat flux on the patch is uniform on each of the cell faces belonging to the patch, its
value being the average flux. If two cell faces are not adjacent and at completely different geometric
locations, the radiative fluxes on them cannot be equal because of different view factors associated with
them, and the assumption of uniform heat flux on them is, by definition, violated.
3. The third criteria is that the temperature in each of the cell faces belong to a given patch must be the
same. Isothermal walls fit this criteria without any problem. Other surfaces (prescribed flux or conjugate
surfaces) will not necessarily fit this criteria. The criteria can be relaxed by assuming that the temperature
on the cell faces is more or less uniform, and is represented by an average temperature.
In the Monte Carlo model, patches are created by specifying how many sub-patches each boundary face should be
divided into. The sub-patches are then created so as to be at approximately equal number of cell faces. For
example, if a user is performing MC calculations for radiative heating of a wafer and is interested in heat flux
distributions on the wafer, the wafer surface should be divided into sub-patches sufficient to resolve the expected
variation in heat flux.
The larger the area of a patch, the more rays it will collect, and the better will be the statistical accuracy of the
solution. Thus, while specifying more patches will resolve variations in heat flux, it may result in poor solution
accuracy unless the number of rays (and computational cost) is increased as well. Successful use of the Monte
Carlo module involves a careful compromise between accuracy and computational effort.
RADIATIVE PROPERTIES
As the Monte Carlo model performs high accuracy spectral radiation calculations, high resolution spectral radiative
properties are required to exploit the strength of the model. Such property data is not always easy for the user to
provide. To circumvent this problem, CFD-ACE+ computes spectral radiative properties of commonly prevalent
materials from first principles (using the theory of geometrical optics and electromagnetic radiation).
These computations employ the complex refractive index of the material in question. These optical properties are
stored in a database. Available materials are Silicon, Silicon Dioxide (common window glass), Tungsten, and Liquid
Water. In addition, for gray opaque surfaces, you can specify the surface emissivity directly. For details on
calculation of radiative properties of surfaces Azzam and Bashara, 1977).
The substrate material name is used to fetch its optical properties. The properties stored in the optical database
are used to compute the complex refractive indices of materials as a function of its temperature. See What is the
Optical Database File? For optical properties of materials (Palik, 1985).
When you choose the Monte Carlo method, the Rad panel changes as shown below. The Number of Rays that you
want to trace must be specified. (The default is set at 100000.) The accuracy of the Monte Carlo solution is directly
related to the number of rays you trace. A good rule of thumb is to use 1000 rays per patch.
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The Monte Carlo model computes radiative properties from first principles. In addition, it accepts surfaces of many
different reflection characteristics (for example, diffuse, specular, and partially specular). It can also account for
coatings on surfaces. Thus, specifying radiative properties in this model is not a simple matter of specifying
In the current setup, we employ a simple ASCII file to setup and input these radiative properties. The file must be
named <modelname>.PATCH, and must reside in the working directory. See What do the contents of a Patch File
look like?.
MC LIMITATIONS
The Monte Carlo Method cannot treat radiative transfer through participating gases. It can only treat participation
in solids. Arbitrary interfaces work with Monte Carlo radiation only if they are used at fluid-fluid boundaries. It
does not support interfaces between two semitransparent solids. Also, it is slow compared with the other
radiation models in CFD-ACE+ and should be used only for cases where its features are necessary. The Monte Carlo
Method cannot be used with thin walls.
MC GRID REQUIREMENTS
MC IMPLEMENTATION
After selecting Radiation (Rad) on the PT tab of the Control Panel, move through the remaining tabs to select and
define your model. This section describes the various options available.
MC OPTION PANELS
MO PANEL (MC)
The MO panel includes the Share, Rad, and Adv tabs on the left side of the panel. The Shared tab contains no
model. You do not use the Adv tab with the Monte Carlo model.
When you choose the Monte Carlo method, the Rad tab is as shown in the following figure. The Number of Rays
that you want to trace must be specified. (The default is set at 100000.) The accuracy of the Monte Carlo solution
is directly related to the number of rays you trace. A good rule of thumb is to use 1000 rays per patch.
256

MO > Rad Tab > Monte Carlo Model
Rad Tab Options (MC MO Panel)
Number of Rays The default is set at 100000. The accuracy of the Monte Carlo solution is directly
related to the number of rays you trace. A good rule of thumb is to use 1000 rays per
patch. The Monte Carlo model computes radiative properties from first principles. In
addition, it allows surfaces of many different reflection characteristics (for example,
diffuse, specular, and partially specular). It can also account for coatings on surfaces.
Thus, specifying radiative properties in this model is not a simple matter of specifying
Solution Skipping
Frequency
The Monte Carlo raytracing, being an expensive calculation procedure, cannot be
performed for every iteration of the energy equation. Instead it is performed every
hundred or so iterations. For example, if you have set up a case for 500 iterations, it
may be enough to perform five MC updates during the whole run. This means that the
Solution Skipping Frequency will be 100. To enter this value, select Iteration and enter
the Value.
Statistics Model In CFD-ACE+ Monte Carlo calculations are performed using two kinds of statistical
formulations. The Pseudo MC approach employs pseudo random numbers from a
uniform deviate, while the Quasi Monte Carlo approach uses numbers drawn from the
Halton sequence. The Quasi MC approach gives slightly more accurate solutions for
fewer number of rays, and is, therefore, the default option. However, it has some
limitations: it does not work well for cases involving a number of highly reflective
surfaces.
VC PANEL (MC)
You do not need to specify any volume conditions for the Monte Carlo model.
BC PANEL (MC)
the BC Explorer.
The Radiation module handles boundary conditions slightly differently than most of the other modules, because
radiation is a ray-based phenomena. Therefore, a radiation boundary condition must be given for all of the
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257
computational boundaries in the model. All of the general boundary conditions for the Radiation module are
located under the Radiation (Rad) tab on the BC panel and can be reached when the BC setting mode is set to
General. Each boundary condition is assigned a type (for example, Inlet, Outlet, Wall, and so forth).
BC Panel: Rad Tab Options

BC Setting Mode

BC Type

Rad type

Farfield - This type of boundary condition is required only when the MC
radiation method is selected and is to allow external radiation, which is
completely decoupled from conduction boundary conditions. For example, it we
wanted to simulate sunlight coming in through the roof, we can do that best by
using a farfield boundary condition. This would bring in radiation corresponding
to the temperature of the sun, but conduction fluxes would be based on a much
lower (room) temperature. If a farfield BC is not used in this case, one would
have to prescribe a very high temperature on the roof itself to simulate
radiation by the sun. This will result is tremendous conduction fluxes, resulting
in undesirable heating of the room.
Surface Property - This type of boundary condition is available only to MC
method. You are required to specify a string, representing a surface property
type (or patch type). The string is then used to fetch the actual radiative
properties from a patch file, which must be named <modelname>.PATCH, and
must reside in the working directory. The contents of the patch file are
described in MC Model Requirements.
Radiation temp - represents the radiation temperature of the boundary patch in
question. It is used only when MC radiation model is selected and it is necessary
for two reasons. First, it serves as the initial guess for property calculations
(which are temperature dependent) and also serves as the initial guess for the
258
first MC calculation. After subsequent MC calculations, this temperature is
replaced by the average patch temperature that is calculated by solution of the
overall energy equation. The radiation temperature is also necessary for farfield
boundary conditions, in which case, it serves as the temperature of the farfield
source, and is never updated.
If a wall or rotating wall boundary condition has its heat transfer subtype set to
adiabatic, then the solver will force the net heat flux (conduction + convection +
radiation) to zero.
On a symmetry boundary condition all heat flux values (radiation, conduction,
and convection) are forced to zero.
No of sub-patches need text here
IC PANEL (MC)
The Monte Carlo model requires no settings here.
SC PANEL (MC)
The Solver Control panel allows access to the various settings that control the numerical aspects of the CFD-ACE-
Solver and all of the output options. In general, there are no special numerical control settings required in the
Radiation module, but users have an option for using enhanced specular computation leading to better radiation
energy balance.
Enhanced
Accuracy
Specular
Computation
This option enables better computation of specular direction during Total Internal Reflection, when a
ray undergoes a second refraction. This calculation leads to a lesser number of lost rays, enhancing
better radiation energy balance.
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259

Option to set enhanced accuracy for specular reflection
OUT PANEL (MC)
There are no settings under the Output tab for other radiation models.
RUN PANEL (MC)
The Run panel enables you to control the CFD-ACE-Solver and monitor the simulation while it is running.

P1 METHOD INTRODUCTION
Instead of directional discretization, the P1 model assumes that the intensity can be expanded as an infinite series
of Legendre polynomials of increasing order. The idea is derived from the fact that solution of an eigenvalue
problem in spherical coordinates results in Legendre polynomials as the eigenfunctions. The series, when
260
substituted into the radiative transfer equation (RTE) and manipulated, results in a set of coupled diffusion-like
equations.
P1 THEORY
This section also covers the following topics:
Coupling to Overall Energy Equation
Treatment of Non-Gray Radiation: The Stepwise Gray Model
When only the leading term in the series is retained (that is, N = 1 in the PN expansion), the result is a single
Helmholtz equation, the P1 equation, which is written as

(1)
subject to the boundary condition

(2)
where
is the emissivity of the boundary surface having surface normal . The quantity
( =
+

) is also
known as the spectral extinction coefficient.
The quantity G

is known as the spectral integrated intensity or incident radiation, and is defined as .
E
b
( = I
b
) is the so-called blackbody emissive power.
In deriving equation 1 from the governing RTE, isotropic scattering has been assumed. Equation 1
is solved in CFD-ACE+ using the standard finite-volume technique. The boundary condition shown in equation 3,
which is of the third kind, is implemented in a manner similar to Newton cooling boundary conditions in the heat
module.
COUPLING TO OVERALL ENERGY EQUATION
The divergence of the radiative heat flux appears as a sink in the overall energy transport equation. After G
has
been obtained by solving equation 1, the divergence in the radiative heat flux can be computed using the following
relation

(3)
where q is the radiative heat flux vector. Also, of practical interest is also the radiative heat flux normal to any
surface. This may be written as:

(4)
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261
TREATMENT OF NON-GRAY RADIATION: THE STEPWISE GRAY MODEL
Equations 3 and 4 clearly suggest that calculation of the radiative heat flux and the source in the energy equation
requires solution of the RTE for all wavelengths followed by a spectral integration.
In the case where radiation transport is assumed to be wavelength independent (or gray), equation 1 is solved only
once, in which E
b
is replaced by the following:
.
In the non-gray case, special treatment of equation 1 is necessary. Integration of equation 1 over the entire
spectrum yields the following:

(5)
In the step-wise gray model, the spectrum is first split into discrete spectral intervals termed bands. Within each
band, k, the radiative properties (that is,
,
s
) are assumed to be constant. Under this approximation,
equation 5 may be re-written as a set of gray equations

(6)
where
k
and
k
are the extinction and absorption coefficients of the kth band, respectively. The total number of
bands is denoted by N
b
. The quantities G
k
and E
bk
represent the incident radiation and blackbody emissive powers
within the kth band, respectively. Following a similar procedure, equations 3 and 4 may be written in discrete form
as

(7)
and

(8)

The equations represented by equation 6 are solved in CFD-ACE+ for the non-gray case, and equations 7 and 9 are
finally used to compute the net radiative heat fluxes.
P1 LIMITATIONS
The spectral distribution is subdivided into a finite number of bands within which the properties are assumed
uniform. In actuality these properties are not uniform and this can lead to inaccuracies. The radiative properties
are also highly dependent on the wavelength of the light. Since uniform properties are assumed in a spectral band
this can also lead to inaccuracies in the solution.
262
P1 GRID REQUIREMENTS
P1 IMPLEMENTATION
The MO panel includes the Share, Rad, and Adv tabs on the left side of the panel. The Shared tab contains no
model. The Adv tab is not used for P1 modeling.
P1 OPTIONS PANELS
MO PANEL
The following image shows the MO panel of the Control Panel with the P1 model and Rad tab selected.

Figure 14 Model Options Rad Panel with P1 Selected
Rad Tab Options (P1 MO Panel)
MO Panel (P1): Rad
Tab Options

Non-Gray - Requires that the number of bands be specified.
Number of Bands - Specify the number of bands.
Emissive Power - (User Sub(uradiation)
See Also
Emissivity Sets
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263
VC PANEL (P1)
You do not need to specify any volume conditions for model types.
BC PANEL (P1)
the BC Explorer.
The Radiation module handles boundary conditions slightly differently than most of the other modules, because
radiation is a ray-based phenomena. Therefore, a radiation boundary condition must be given for all of the
computational boundaries in the model. All of the general boundary conditions for the Radiation module are
located under the Radiation (Rad) tab on the BC panel and can be reached when the BC setting mode is set to
General. Each boundary condition is assigned a type (for example, Inlet, Outlet, Wall, and so forth).
IC PANEL (P1)
This model requires no IC settings.
SC PANEL (P1)
The Solver Control (SC) panel allows access to the various settings that control the numerical aspects of the CFD-
ACE-Solver and all of the output options. The SC panel allows access to the various settings that control the
numerical aspects of the CFD-ACE-Solver and all of the output options.
OUT PANEL (P1)
This model requires no Out settings.
RUN PANEL (P1)
The Run panel enables you to control the CFD-ACE-Solver and monitor the simulation while it is running.

RADIATIVE PROPERTIES OVERVIEW
Depending on the model option you select, some radiative property data is required. The following chart identifies
the available properties for the various models. The Monte Carlo model does not use these options.
Options
DOM
SnDOM
DOM
CAVFM
P1 STS
Gray
Non-
Gray
Gray
Non-
Gray
Gary
Non-
Gray
Gray
x x x x x x x
264
Emissivity Sets
x x x x x x x
x x
Spectral Refractive Index
Sets
x x
Specularity Sets
x x
ABSORPTION COEFFICIENT SETS
Absorption coefficient set data is required for DOM, P1, and STS. For Gray property settings the absorption
coefficient values will be the same for all wavelengths (that is, Band 1 = 0 - m). For DOM and P1 Non-Gray
property settings, set the number of bands and their wavelengths on the MO > Rad tab.
For the DOM and P1 methods, the absorption coefficient set determines if a volume condition is opaque,
transparent, or semi-transparent. For the STS method, the absorption coefficient set is only used as a switch to
determine if a volume condition is opaque or transparent. The following chart summarizes these values.

Absorption Coefficient Set Values
Opaque Transparent Semi-transparent
DOM or P1 -1 0 greater than 0
STS -1 0 N/A
For each absorption coefficient set, you may give a name and a value. The name will be used later when assigning
radiative properties to volume conditions. Determining which set to apply to each volume condition will be easier
if you use material names for the sets.
The following image shows the Specify Absorption Coefficient Sets dialog box . Insert adds a new row above the
active row. Append adds a new row to the end of the table. Delete removes the highlighted row. Although the first
three rows of the table may not be manually altered, you can give additional sets a meaningful name simply by
typing over the default name of Set n.
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265

Absorption Coefficient Sets Dialog Box
EMISSIVITY SETS
The emissivity set is only applied to opaque/transparent or opaque/semi-transparent volume condition interfaces.
At these locations the emissivity set from the opaque side determines the emissivity of the opaque surface.
The value is the total hemispherical emissivity and must range between 0 and 1. When working with gray property
settings, the emissivity value will be the same for all wavelengths (that is, Band 1 = 0 - m). For DOM and P1
Non-Gray property settings, set the number of bands and their wavelengths on the MO > Rad tab.
For each emissivity set, you may give a name and a value. The name will be used later when assigning radiative
properties to boundary conditions. Determining which set to apply to each boundary condition will be easier if
you use material names for the sets.
Insert adds a new row above the active row. Append adds a new row to the end of the table. Delete removes the
highlighted row. The first two sets of the table may not be manually altered.

Emissivity Sets Dialog Box
266
SCATTERING COEFFICIENT SETS
Scattering coefficient data is required only for DOM with the CAFVM option (Gray and Non-Gray).
There is one default set name, Non-Scattering, which specifies the scattering coefficient value zero. For other
scattering coefficient sets, you may give a name and a value. The name will be used later when assigning radiative
properties to volume conditions. Determining which set to apply to each volume condition will be easier if you use
material names for the sets.
The scattering coefficient value for Gray properties will be the same for all wavelengths; that is, Band 1 = 0 - m.
However, if you are using the Non-Gray option, the scattering coefficient value may be different for each
wavelength band. You set the total number of bands on the MO > Rad tab, as well as the range of band
wavelengths.
You specify the total number of scattering coefficient sets in the Number of sets box on the Scattering Coefficient
Sets dialog box. Click Update and the appropriate number of new rows is added.
highlighted row. The first two rows of the table may not be manually altered.

Scattering Coefficient Sets Dialog Box
SPECTRAL REFRACTIVE INDEX SETS
Spectral refractive index data is required only for the DOM method with CAFVM option (Gray and Non-Gray). At
the interface separating media of different refractive indices, Snell and Fresnel optical relations are used to
compute reflected and transmitted radiation directions and fluxes.
Specify the total number of spectral refractive index sets in the Number of sets box. For each spectral refractive
index set, you may give a name and value. The name will be used later when assigning radiative properties to
volume conditions. Determining which set to apply to each volume condition will be easier if you use material
names for the sets. The total number of bands was set on the MO > Rad tab, as well as the range of band
wavelengths.
The spectral refractive index value for Gray properties will be the same for all wavelengths; that is, Band 1 = 0 -
m. However, if you are using the Non-Gray option, the spectral refractive index value may be different for each
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267
wavelength band. You set the total number of bands on the MO > Rad tab, as well as the range of band
wavelengths.
highlighted row. The first two rows of the table may not be manually altered.

Spectral Refractive Index Sets Dialog Box
SPECULARITY SETS
Specularity data is only required for DOM method with CAFVM option.
The Number of sets box lets you specify the total number of specularity sets. For each specularity set, you may give
a name and value. The name will be used later when assigning radiative properties to boundary surfaces.
Determining which set to apply to each boundary surface will be easier if you use material names for the sets. The
total number of bands was set on the MO > Rad tab, as well as the range of band wavelengths.
highlighted row. The first three rows of the table may not be manually altered.

Specularity Sets Dialog Box
268

Post Processing
CFD-VIEW can post-process the solutions. When the Radiation Module is invoked, the temperature field is usually
of interest. The temperature field can be visualized with surface contours and analyzed through the use of point
and line probes.
The heat transfer summary written to the output file (modelname.out) is often used to determine quantitative
results. The heat transfer summary can also be used to judge the convergence of the simulation. Due to the law of
energy conservation, the summation of all heat transfer into and out of the computational domain should be zero
(unless heat sources or sinks are present). In the simulation a summation of exactly zero is almost impossible, but
you should see a summation that is several orders of magnitude below the total heat transfer into the system.

Why do I have to specify absorption coefficient data for the Surface-to-Surface (STS) method?
The absorption coefficient data is the mechanism used to tell the Radiation Module whether a volume
condition (fluid or solid) is transparent or opaque. If the Radiation Module sees a volume condition with an
absorption coefficient value of -1 then it knows that the volume condition is opaque; likewise, if the value is 0
then it know that the material is transparent.
How do I decide how many patches I must set up for MC method?
The answer to this question is not straightforward. It depends primarily on what you are seeking. In general if
you need to resolve surface radiative fluxes, you need more patches on that surface. This is a perfect analogy
with using finer grids in regions where you want to resolve gradients/scales in traditional CFD analysis.
Remember, the larger the patches, the better the statistical accuracy. So, do not use a large number of small
patches, if they are not necessary for what you are seeking. For example, if I am interested in the average
transient response of a wafer as it is heated, I will choose to make the whole wafer surface a single patch. On
the other hand, if I am interested in the center to edge nonuniformity in temperature of the wafer, I will set a
large number of patches on the wafer surface.
How many rays do I use in MC radiation model?
The number of rays to be used is determined by how many patches you have, whether you have surfaces with
strong non-gray properties, how many of these you have, the dimensionality of the problem (2D/3D), and
various other secondary factors. In general, for 2D 100,000 is a good number and for 3D 1 million is
reasonable, although in some cases larger numbers may be necessary. At the higher end, the gain you will
have by increasing number of rays will be very minimal, that is, when you increase number of rays from 10000
to 20000, your solution accuracy may improve significantly, but when you increase by the same number from
1000000 to 1010000, the solution may hardly change.
How many Monte Carlo updates should I use and how frequently should I use Monte Carlo updates?
This depends on the problem at hand. If there are few non-isothermal patches, a couples of updates may be
sufficient. Typically, out experience has shown that a frequency of 100-200 iterations works best for steady
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269
state runs. For transient runs, one or two updates in each time-step is typically sufficient, unless your time-
steps are very large.
What do the contents of a Patch File look like?
In the current setup, we employ a simple ASCII file to set up and input these properties. The file must be
named <modelname>.PATCH, and must reside in the working directory. Its contents look as follows:
Line 1: [Name of surface property]
Line 2: [Name of surface substrate material]
Line 3: [Reflection Characteristic]. Options: SPECULAR, DIFFUSE or PARTIALLY_SPECULAR
[Specularity] if [Reflection Characteristic] is equal PARTIALLY_SPECULAR
Line 4: [Spectral Characteristic]. Options: GRAY or NONGRAY
[Surface emissivity] if [Spectral Characteristic] is equal GRAY
Line 5: [Transparency characteristics] if [Spectracl Characteristic] is equal NONGRAY. Options:
OPAQUE or SEMI
Line 6: [Coating Characteristics] if [Spectracl Characteristic] is equal NONGRAY. Options:
COATED or UNCOATED
Line 7: [Number of layers in coating] if [Coating Characteristics] is equal COATED
Line 8: [Material name and material thickness] if [Coating Characteristics] is equal COATED and
[Surface reflection characteristic] is equal PARTIALLY_SPECULAR
In general, the following guidelines are to be followed while setting up a surface property type (or patch type).
Line 1: Name of surface property. Do not exceed 16 characters for the name. The name typed
here must be exactly the same (including cases of individual letters) as the one typed in
the Surface Property box under the BC/RAD tab. The string must be continuous (no
blank spaces), and can be any character available on a standard computer keyboard.
Line 2: Substrate Material Name. If the surface is gray and opaque, any name can be used (for
example DUMMY is used in the example above) because it is never used. If the surface
is Nongray/Semitransparent, this line must be filled with an appropriate material
name. The optical properties corresponding to this material name will then be fetched
from ESI CFD's optical database.
Line 3: Surface Reflection Characteristics. The options are SPECULAR, DIFFUSE and
PARTIALLY_SPECULAR. If PARTIALLY_SPECULAR is chosen, the next line must have a
real number representing the degree of specularity. For the other two options no other
input is necessary.
Line 4: (Line 5 if Line 3 has PARTIALLY_SPECULAR): Spectral Characteristic. Options are GRAY
and NONGRAY (or NON-GRAY). If GRAY the next line must have either a real number,
representing the value of surface emissivity or the key word USER_SUB to indicate that
the emissivity is calculate in user subroutine uemissivity_bc (for example, to calculate a
temperature dependent surface emissivity). The surface is assumed opaque in this
case, as well.
The next few lines are required only for the NONGRAY option.
Line 5: (Line 6 if Line 3 has PARTIALLY_SPECULAR): Transparency Characteristics. This option is
only required for Nongray surfaces (for gray surfaces, opacity is assumed). The options
270
are OPAQUE or ST (or SEMI).
Line 6: (Line 7 if Line 3 has PARTIALLY_SPECULAR): Coating Characteristics. Options are
COATED or UNCOATED.
The next few lines are required only for COATED.
Line 7: (Line 8 if Line 3 has PARTIALLY_SPECULAR): Number of layers in coating (integer input).
Line 8: (Line 9 if Line 3 has PARTIALLY_SPECULAR): Material name followed by a blank space
followed by the layer thickness in meters, for example, for a two-layered material, we
have:
SIO2 1.0E-6
SILICON 4.0-7
Any line beginning with a dash (-) may be used as a separator between two surface property definitions.
Comments may be added to this line, if desired.
Example for a patch file:
LAMP
DUMMY
DIFFUSE
GRAY
0.9
---------------------
CHAMBER
DUMMY
DIFFUSE
GRAY
0.1
---------------------
WAFER
DUMMY
DIFFUSE
GRAY
USER_SUB
---------------------
Wafer_top
WAFER
PARTIALLY_SPECULAR
0.1
NONGRAY
ST
UNCOATED
What is the Optical Database File?
As mentioned earlier, the substrate material name is used to fetch its optical properties. The properties stored
in the optical database are used to compute the complex refractive indices of materials as a function of its
temperature. The refractive index of a material is written as:

(6-34)
where:
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271

= complex refractive index
n = real part of (refractive index)
k = imaginary part of (absorption index)
i =
where n is the real part and k is the imaginary part of the refractive index. These indices are curve-fitted for
temperature as follows:

(6-35)
where

n = real part of refractive index
n0, n1, n2, n3 = coefficients for curve-fit
q = non-dimensional temperature, (T - 300)/1000

(6-36)
where

k = imaginary part of refractive index
k0, k1, k2, k3 = coefficients for curve-fit
The optical database contains a file, listing n0 through n3 and k0 through k3 in the following order n0, n1, n2, n3
k0, k1, k2, k3 for sixty different wave numbers. The wave numbers are selected according to the formula

(6-37)
where

i
= central wave number of i-th band (m
-1
)
C = 94.40608
This allows treatment of any radiation phenomenon between 300 and 5000K. The number sixty stems from
the fact that properties are not usually available at better resolution, and sixty was deemed an adequate
number.
In the event where the substrate material being used is not part of the optical database provided by ESI CFD,
the user would be required to input the n0 through k3 values in the form of an optical file. This file must be
named <modelname>.OPTIC, and must reside in the working directory. Its format has already been described,
and an example is shown below:
1 Number of Materials in File
TUNGSTEN Material Name
0.5 0.5 Irrelevant for ACEU, only for ACE
85.000 0.000 0.00 0.000 0.000E+00 0.999E+020 .000E+00 0.000E+00
n
0
through k
3
(sixty rows)
272

When is P1 Radiation appropriate?
The P1 model is invalid for non-participating medium. Mathematically, if goes to zero, the left hand side
of the P1 equation goes to infinity. Physically, in this model, radiation is modeled as a diffusive process.
This diffusion idea is valid only for optically intermediate-thick situations. If the medium is optically very
thin or non-participating, transport of radiation is ballistic, and a diffusion model is invalid. CFD-ACE+ has
been set up such that the model will also produce results for non-participating medium (instead of giving
division by zero!). However, these results may not be always accurate.
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273
The P1 model is known to work best (see discussions in Radiative Heat Transfer, Second Edition, Academic
Press, M.F. Modest) in situations where the medium is hot and strongly emitting/absorbing. In situations
where the medium is cold and most of the emission is from hot boundaries, the model is not very
accurate. Thus, from an application standpoint, the model is expected to be quite accurate for
combustion applications, but is not expected to be very accurate for applications in semiconductor
material processing, such as rapid thermal processing and rapid thermal chemical vapor deposition.
For cases in which the extinction coefficient, , is either too small or too large, the P1 equation is very
stiff, and convergence will be slow, if at all attainable. The model equation has best convergence
properties for intermediate optical thickness or extinction coefficient values.
What is contained in Radiation Summary tables?
The Radiation Summary Table in CFD-ACE+ provides for each Boundary Record computed data on surface
emission, absorption, and net radiation to a surface. These quantities are explained below.
1. Surface Emission And Absorption
At any emitting surface, the total emissive radiative flux q
emiss
can be expressed in the general non-gray
case as

where the summation is over the spectral bands is the number of spectral bands, is
the spectral surface emissivity, n
l
is the spectral refractive index, F
l
is the blackbody emissive
fraction in the l th spectral band, is the Stefan-Boltzmann constant, and T
s
is the surface
temperature. Note that the STS model in CFD-ACE+ can handle only gray radiation problems
and, consequently, L=1 and F=1. Also, n is assumed to be unity in emission computation in all but
the CAFVM approach.
If q
inc
is the incident normal radiative flux on a surface then the reflected radiative flux q
ref
can be
written as

where
l
is the reflectivity of the surface.
The part of the incident flux that is not reflected is absorbed by the surface and, thus, the
absorbed radiative flux can be expressed as:

At any surface, transmissivity
l
, absorptivity
l
, and reflectivity
l
sum to unity. In particular, at an
opaque surface, transmissivity is zero and, thus, . Also, using Kirchhoffs law, ,
which implies .
The net normal radiative flux to the surface, with the normal oriented outward to the medium from
which the radiation is incident on the surface, can now be expressed for an opaque non-gray
surface as
274

If is positive, then it means that the surface absorbs more energy than it emits. The following
need to be noted:
as given above is also valid at semitransparent interfaces in the Monte Carlo
method which models the effect of absorption in the medium using surface emissivity.
At any surface where emissivity is zero, is zero at that surface. This is particularly
true at a symmetry surface which is modeled as a purely specularly reflecting surface. In
the case of SnDOM and CAFVM, it is also true at a conjugate material interface if the
adjacent media are non-opaque, that is, have absorption coefficients greater than or
equal to zero, because in these methods it is assumed that there is no absorption and
emission at such surfaces.
The columns EMIT, ABSORB and Rad Net in the Radiation Summary table provide area
integrated values of , for each Boundary Record.
2. Volumetric Radiation Source
The Radiative Transport Equation can be integrated over all directions, over the entire spectrum, and over
all the boundary surfaces and interfaces to provide the following overall balance equation for radiative
flux.

where S
r
denotes the volumetric radiation source, is the total domain volume, NBR is the number of
Boundary Records, NBF
i
is the number of Boundary Faces of the ith Boundary Record, and A
f
is the area
of a boundary cell face. Note that S
r
is a function of the absorption coefficient of the medium and is
nonzero only in the case of SnDOM and CAFVM approaches as these are the only ones that can handle
participating volumetrically absorbing media.
At convergence, the sum total of the values in the Rad Net column, which denotes the net radiative efflux
from the system, should be equal to zero in the case of non-participating radiative methods (STS, Monte
Carlo), and should be equal to negative of the total energy absorbed by the media in the case of
participating radiative methods (SnDOM, CAFVM).
3. Coupled Conduction-Radiation Boundary Conditions
Modules
275
At non-isothermal emitting surface, conduction and radiation fluxes are coupled. Energy
balances at such surface requires that the algebraic sum of conduction and net radiation fluxes to
the surface or interface should be equal to zero.
At an external system surface with specified heat flux, for example, the algebraic sum of
conduction and net radiation flux away from the surface should equal the specified heat flux
input to the system.
At an opaque interface, the algebraic sum of conduction and net radiation flux to the interface
should be equal to the conduction flux away from the interface.

References
Azzam, R. and N. Bashara. 1977. Ellipsometry and Polarized Light. New York: Elsevier Noth-Holland.
Chai, J., H.S. Lee, and S.V. Patankar. 1994. "Finite volume method for radiation heat transfer." Journal of
Thermophysics and Heat Transfer. 8:3:419-525.
Chang, S. L. and K. T. Rhee. 1984. "Blackbody radiation functions." Int. Commun. Heat Transfer 11:451-455.
Fiveland, W.A. 1988. "Three dimensional radiative heat-transfer solutions by the discrete ordinates method."
Journal of Thermophysics and Heat Transfer 2.4: 209-316.
Mathury, J. and S. Mathur. 2000. "Numerical Methods in Heat, Mass, and Momentum Transfer." Draft Notes for
ME 608. School of Mechanical Engineering, Purdue University. URL
https://engineering.purdue.edu/ME608/webpage/main.pdf
Mazunder, S. and A. Kersch. 2000. "A fast Monte Carlo scheme for thermal radiation in semiconductor processing
applications." Numerical Heat Transfer 37.B: 185-199.
Modest, M.F. 1993. Radiative Heat Transfer. New York, Academic Press.
Palik, E. 1985. Handbook of Optical Constants of Solids. New York: Academic Press.
Raithby, G and E.H. Chui. 1990. "A finite-volume method for predicting a radiant heat transfer in enclosures with
participating media." Journal of Heat Transfer. 112:2:415-423.
Siegel R. and J. R. Howell. 1981. Thermal Radiation Heat Transfer. 2nd ed. New York: Hemisphere Publishing Corp.
Tan A., D. Wang, K. Srinivasan, and A. J. Przekwas. 1988. "Numerical simulation of coupled radiation and
convection for complex geometries." AIAA: 98-2677.
Tan, Z. and J.R. Howell. 1990. "New numerical method for radiation heat transfer in nonhomogeneous
participating media." AIAA J. Thermophys Heat Transfer: 4:419-424.
Vaidya, N. 1998. "Multi-dimensional simulation of radiation using an unstructured finite volume method." AIAA
Paper No. 98-0857. 36th AIAA Aerospace Sciences Meeting and Exhibit, Reno, Nevada.

276
Cavitation Module
Introduction
The Cavitation Module uses the full cavitation model (Singhal et al, 2001) (Athavale et al, 2000) developed by ESI
CFD. It allows multi-dimensional simulations of cavitating flows with phase changes in low pressure regions. The
model accounts for important effects such as bubble dynamics, turbulence, and the presence and expansion of
non-condensable gases in liquid.
In engineering flows, common performance indicators such as suction head, thrust, lift, and drag are all functions
of mass flow rate and pressure distribution. In many equipment engineering considerations, increased noise level
(due to cavitation) is also an acceptance/rejection criterion.
The Cavitation Module assists in answering three basic questions:
Will cavitation occur in a given design?
If cavitation is unavoidable, can the given design still function properly?
If the given design is unsatisfactory, what are the ways to reduce or eliminate cavitation?
The cavitation model can predict performance parameters such as realistic distributions of pressures, velocities
and void fraction (i.e., volume fraction of vapor and non-condensable gases). The Cavitation Module includes:
Applications
Features
Theory
Limitations
Implementation
References

Cavitation-Applications
APPLICATIONS
Cavitation is a common problem for a myriad of engineering devices in which the main working fluid is in a liquid
state. Examples include turbo-pumps for rocket propulsion systems, industrial turbo-machinery, hydrofoils, marine
propellers, fuel injectors, hydrostatic bearings, shock absorbers, and biomedical devices such as mechanical heart
valves. The deleterious effects of cavitation include:
Lowered system performance
Load asymmetry
Erosion and pitting of solid surfaces
Vibration and noise
Reduction of the life of the machine as a whole
There are also some desirable applications of cavitation:
Modules
277
Washing machines
Surgical procedures using power cutting with ultrasonic energy
Liquid-solid separators
Removal of organic contaminants from water (using cavitation to purify water)
Ultrasonic cleaning
The Cavitation Module Applications section includes:
Automotive/Hydraulic Applications
Turbomachinery Type Problems
Hydrofoil Type Problems
AUTOMOTIVE/HYDRAULIC APPLICATIONS
Both vane and gerotor oil pumps have been studied with CFD-ACE+. These simulations use the Cavitation Module
in conjunction with rotating/deforming grids (Deformation Module) to accurately predict the pressure profiles and
mass flow rates through the device.

Vane Oil Pump (4000 RPM) - Cavitation Inside Pumping Pockets
278

Vane Oil Pump (2000 RPM) - Pressure Profiles Without Cavitation Model (left) and With Cavitation Model (right)

Effect of Cavitation on Volume Flow Rate
Modules
279
The model has also been used to solve for cavitating flow in a gerotor oil pump as shown below.

Cavitation Inside Pumping Pockets (5000 RPM) of a Gerotor
TURBOMACHINERY PROBLEMS
Turbomachinery applications also often require the use of the Cavitation Module. The figure below shows results
for an axial flow water pump. The second figure shows results for a centrifugal pump.
280

Axial Water Pump Results
Modules
281

Centrifugal Pumps
HYDROFOIL PROBLEMS
The Cavitation Module has been validated with numerous problems. Shown below are the results of a 2D hydrofoil
simulation along with comparison to experimental data.
282

2D Hydrofoil Simulation

Features
Numerical simulation of cavitation flows poses unique challenges both in modeling the physics and in developing a
robust numerical methodology. Computational Fluid Dynamics (CFD) analysis is complicated by the large density
changes associated with phase change. For example, the ratio of liquid to vapor densities for water at room
temperature is over 40,000. Typical density variations in engineering flows are indicated below.
Density Ratios in Engineering Flows
Flow Type
max
/
min

Buoyant Flows ~ 1
Transonic Flows ~ 2
Supersonic Flows ~ 10
Modules
283
Reacting Flows ~ 20
Boiling/Condensating Flows ~ 200
Cavitating Flows ~ 10,000
The location, the extent, and the type of cavitation are strongly dependent on the pressure field, which is strongly
influenced by geometric detail and the motion of liquid and vapor phases. The cavitation region is also influenced
significantly by turbulence and presence of non-condensable gases. The current model does not require an a priori
prescription (or assumption) of the location or type of cavitating region. Likewise, the phase change correlations
have minimal empiricism; therefore, various flow conditions can be simulated without adjusting any constants or
functions.
The present model can be used to simulate flows with:
Large liquid/vapor density ratios (~50,000)
Highly turbulent conditions (due to high pressures, high mass flow rates, or high rotation speeds) and,
Non-condensable gases (e.g., Air, N2, or He) dissolved in or mixed within the liquid.
The model development has been guided by observations from:
A large number of numerical investigations with various cavitation models used or developed at ESI CFD
over the past several years;
A large number of experimental investigations and flow visualization studies presented in international
conferences and reported in literature.

Limitations
The following are a few limitations in the Cavitation Module. These limitations may be removed in future releases
of CFD-ACE+.
FLUID PROPERTIES
There is no provision for automatically calculating the fluid properties as a function of temperature. Therefore, you
must specify the liquid saturation pressure and vapor density, which depend on the operation temperature, and
these will remain constant for the simulation. You must also specify the surface tension. All of the default values
are for water at 300 K.
ACTIVATING CAVITATION
Activating the Cavitation Module means that all fluid volume regions in the simulation will use the Cavitation
Module.
284
ISOTHERMAL ASSUMPTION
The Cavitation Module assumes that the flow is isothermal. For this reason, activation of the Heat Transfer Module
is not allowed.
MODULES NOT SUPPORTED
The Cavitation Module has not been tested with the following modules:
Heat Transfer
Chemistry
Two-Fluid
Spray
Free Surfaces (VOF)

Cavitation-Theory
THEORY
When a liquid flows into a region where its pressure is reduced to vapor pressure, it boils and vapor pockets
develop in it. The vapor bubbles are carried by the flow field until they reach a region of higher pressure, where
they suddenly collapse. This process is called cavitation. If the vapor bubbles are near to a solid boundary when
they collapse, the forces exerted by the fluid rushing into the cavities create very high-localized pressures that
cause pitting of the solid surface. The phenomenon is accompanied by noise and vibrations that have been
described as similar to gravel going through a centrifugal pump.
The purity of the liquid in question and the amount of dissolved gases were found to influence the cavitation
process. For instance, bubbles in aerated water might withstand several pressure oscillations. This was not
observed for pure water.
Tests made on chemically pure liquids show that they would sustain high tensile stresses of the order of mega
Pascals. This is in contradiction to the concept of cavities forming when pressure is reduced to the vapor pressure.
It is hence generally accepted that cavitation is related to nuclei that enhance bubble growth in low-pressure
regions. The nature of nuclei is not thoroughly understood yet.
There are two categories of cavitation: acoustic cavitation and hydrodynamic cavitation
Acoustic cavitation - Pressure waves travelling through a liquid at the speed of sound might cause large
pressure fluctuations, which might cause the liquid to boil and evaporate as indicated above. The
compressibility of the liquid, the change of liquid and gas properties with pressure and gas volume fraction
as well as the speed of sound all influence the cavitation process
Hydrodynamic cavitation - Mainly occurring due to high speed turbulent flow detaching from the surface
and the related pressure reductions
Cavitation generally causes several problems, such as:
Modules
285
Reduction of useful channel space for liquid flow
Load asymmetry
Vibration and noise
Reduction of machine life
There are also some desirable applications, such as:
Washing machines
Surgical procedures
Liquid-solid separators
Removal of organic contaminants from water
Ultrasonic cleaning
Protection against cavitation or enhancing it when required should start with the system design. Simulation
techniques resolving the flow conditions in detail could provide a reliable means to predict the susceptibility of the
system to cavitate and support optimization efforts.
Simulation models are confronted by two types of challenges:
Realistic modelling of several interdependent physical phenomena
Robust numerical procedure for handling inherently steep variations in fluid density, due to very large
ratios of liquid, vapor, and gas densities, in conjunction with complex geometries, often with moving parts
To meet such stiff requirements, the present authors have developed and reported the full cavitation model, with
implementation in the commercial code, CFD-ACE+. This model has been found to be quite successful, i.e. capable
of realistic predictions, without having to adjust empirical coefficients, for a wide range of problems including
automotive oil and water pumps, fuel injection systems, high performance rocket turbo-machinery, and
biomedical devices with high-frequency piezoelectric motion.
The full cavitation model accounts for all of the first-order physical effects, including liquid-vapor changes,
turbulence, surface tension, presence of noncondensible gases, thermal effects and liquid compressibility.
FLOW FIELD AND TURBULENCE
The basic approach consists of using the standard viscous flow equations for variable fluid density and a
conventional turbulence model like k - .
The fluid density is a function of the vapour mass fraction, which is computed by solving a transport equation
coupled with the mass and momentum equations.

(7-1)
286
The vapor volume fraction can be deduced from the vapour mass fraction according to the following equation:

(7-2)
The vapour mass fraction is governed by a transport equation:

(7-3)
The source terms R
e
and R
c
denote vapor generation and condensation and are functions of the flow parameters
(pressure, characteristic velocity) and fluid properties (liquid and vapor phase densities, saturation pressure and
liquid-vapor surface tension).
The above formulation is derived based on a homogeneous flow approach. This is acceptable for cavitating flows
because:
Cavitation regions often correspond to regions of relatively high velocities. The slip velocity is therefore
rather small.
There are no reliable models describing the local bubble sizes and interface drag forces. Hence, the
required overhead to compute a slip velocity cannot be justified.
BUBBLE DYNAMICS
Assuming there are enough nuclei for the inception of cavitation. Based on a zero slip velocity the bubble
dynamics can be described by the generalized Rayleigh-Plesset equation.

(7-4)
This equation can be considered to be an equation for void propagation, and hence mixture density.
To obtain an expression of the net phase change rate, the two-phase continuity equations are formulated:
Liquid phase:

(7-5)
Vapor phase:

(7-6)
Mixture:

(7-7)
Modules
287
Combining the liquid phase, vapor phase, and mixture equations yields:

(7-8)
The vapor volume fraction can be related to the bubble radius by using the bubble number density n:

(7-9)
Substituting equation 6 into 5:

(7-10)
Using the Rayleigh-Plesset equation and neglecting the viscous damping and the surface tension (2nd and 3rd
terms on right hand side) and combining equations 2, 3, 5, and 7:

(7-11)
Assuming that initial bubble acceleration effects are negligible the second order derivative of can be
eliminated. Using equation 3 from the Flow Field and Turbulence theory chapter and equation 8 we obtain the
following equation for vapor transport:

(7-12)
The right hand side of this equation represents the vapor generation (evaporation) rate.
Though it is expected that the bubble collapse process is to be different from that of bubble growth, as a first
approximation, this equation is also used to model the collapse (condensation), when p > p
B
, by using the
absolute value of the pressure difference and treating the right hand side as a sink term.
The local far-field pressure is taken to be the same as the cell centre pressure. The bubble pressure is equal to the
saturation vapor pressure in absence of dissolved gas, mass transport and viscous damping.
PHASE CHANGE RATES
In equation 9, all terms except n are either known or depended variables. In the absence of a general model for
estimating the bubble number density, the phase change rate is rewritten in term of the bubble radius:
288

(7-13)
For simplicity the typical bubble radius is taken to be the same as the limiting (maximum) bubble size. Then the
bubble radius can be determined by the balance between aerodynamic drag and surface tension forces. A
commonly used correlation is:

(7-14)
For bubble flow regime, V
rel
is generally 5-10% of the liquid velocity. By using various limiting arguments, e.g.
as , and the fact that the per unit volume phase change rates should be proportional to the
volume fractions of the donor phase, the following expressions for vapor generation / condensation rates are
obtained:

(7-15)

(7-16)
C
e
and C
c
are empirical constants. They were determined by performing several series of computations for sharp-
edged orifice and hydrofoil flows. Both of these flows have excellent data, covering a wide range of operating
conditions. The most satisfactory values were found to be C
e
= 0.02 and C
c
= 0.01.
Since this model was implemented it has been used for a large range of technical applications yielding reliable
results. Therefore, the present set of values seems quite adequate for general use.
TURBULENCE
The influence of turbulence is treated in a simplified manner. The phase change threshold pressure is raised by the
turbulent pressure fluctuations:

(7-17)

(7-18)
Modules
289
NON-CONDENSIBLE GASES
It is assumed the working fluid is a homogenous mixture of liquid, vapor, and noncondensible gases (NCG), i.e. all
three fluids are assumed to be in both mechanical and thermal equilibrium (equal velocity and equal temperature)
at each location in the calculation domain. A convection-diffusion equation governs the vapor mass fraction, f
v
,
given by:

(7-19)
The rate expressions were derived from the Rayleigh-Plesset equations, and limiting bubble size considerations.
These were expressed as functions of the local pressure, density, turbulence, surface tension, and two empirical
constants (C
e
and C
c
).
The presence of noncondensible gas is accounted for by assuming it to be in a premixed state. Accordingly, the
effect of a prescribed uniform constant mass fraction is accounted for through the mixture density equation:

(7-20)
Densities
v
and
l
are functions of saturation pressure and temperature, which are constant for isothermal flows.
The gas density
g
is calculated as a function of local pressure, by using the ideal gas law.
The volume fractions are modified as follows:

(7-21)
Taking the noncondensible gas into account and using the turbulent kinetic energy to determine the characteristic
flow velocity, equations 3 and 4 in the Phase Change Rates chapter are rewritten:

(7-22)

(7-23)
VARIABLE NONCONDENSIBLE GAS (NCG) FRACTION
In liquid machinery, the noncondensible gas (NCG) exists in two forms:
In the dissolved state (also referred to as absorbed state) in the liquid, and
In the evolved or free gaseous state (also referred to as "deaerated" state)
290
Liquids usually contain certain amount of dissolved NCG. The free state NCG can come from premixing of gas in
supply liquid, or from local injection at a boundary or by evolution of the dissolved NCG. Thus, to account for full
effects of the NCG, we need to track the variation of both free and dissolved gas mass fractions. Furthermore, the
process of desorption (evolution, deaeration or release) and absorption (or dissolution) link the two mass fractions
and thus need to be accounted for.
We split the NCG mass fraction f
g
of Equation 2 in the Noncondensible Gases chapter into two components:

(7-24)
It follows from mass conservation that the sum of vapour, liquid, and NCG mass fractions should be unity, or:

(7-25)
Now the mixture density is calculated from:

(7-26)
Where we assume that the density of the liquid with dissolved NCG is the same as that of the pure liquid.
To allow variation and interchange of f
g,g
and f
g,l
in the computational domain, we add two more convection-
diffusion equations to the original set: one for NCG in gaseous phase, f
g.g
and one for NCG in dissolved liquid
phase, f
g.l
(note that the mass fraction of the liquid itself is simply f
l
).

(7-27)

(7-28)
The total mass of NCGs is conserved in the computational domain, which can be seen by adding the above 2
equations together. The source terms R
d
and R
a
link the exchange between the two states.
The rate expressions for desorption and absorption of NCG depend on the local partial pressure of NCG in gaseous
state, an equilibrium pressure for NCG in dissolved state, and the local mass fraction of NCG. The corresponding
expressions are:

(7-29)

(7-30)
Modules
291
C
d
and C
a
are empirical coefficients to be determined.
The assumptions in deriving these rate expressions are based on the following considerations:
Desorption (or release of gas) occurs when the gas partial pressure P
g
is below the equilibrium pressure of
P
equil
. Likewise, absorption occurs when the partial pressure is above the equilibrium pressure. Under
both circumstances, the driving force is assumed to be the pressure differential.
Accordingly:
when P
equil
> P, desorption rate R
d
activates, and R
a
is set to zero;
when P > P
equil
, absorption rate R
a
activates, and R
d
is set to zero.
When the local volume is filled with all gaseous NCG ( f
g.g
= 1.0) or when the local volume has no dissolved
liquid phase NCG ( f
g.l
= 0 ), the desorption rate R
d
is set to zero.
When the local volume has no "free" NCG ( f
g.g
= 1.0), the absorption rate R
a
is set to zero.
The value of maximum solubility depends on the fluids (gas and liquid) used and the operating
temperatures. At room temperature and pressure, air solubility in water is 2.0e-5, and that of carbon
dioxide is 9.6e-4. A value of 0.001 has been chosen for f
g,l,lim
. For general reference, at 20C , these values
(by volume) are 0.020, 0.96 and 2.5 for air, CO
2
and CI
2
in water, and the corresponding values at 100C
are 0.012, 0.26, and 0.0.
The preliminary values of the empirical constants are: C
d
= 2.0 and C
a
- 0.1. The absorption constant C
a
is
smaller than desorption constant C
d
for two reasons: (1) the absorption process from gaseous state to the
dissolved liquid state has to overcome surface tension effect, it experiences much higher resistance; and
(2) the pressure differential (P
equil
- P
g
) during the desorption is bounded by the maximum value of P
equil

while it is unbounded during absorption. The absorption process is dependent on the available contact
surface area while the desorption process is a volume-process and provided there are sufficient nuclei for
bubble formation, will always be faster than the absorption process. The above values were arrived at by
parametric studies over a very wide range of flow conditions in orifice problems.
The equilibrium pressure is assumed to be an elevated saturation pressure to account for turbulent
fluctuations in pressure. Since at saturation pressure gas solubility is zero, the saturation pressure is the
lowest possible equilibrium pressure.
The temperature dependence of the absorption/desorption process can be incorporated in the above
equations, by allowing the equilibrium pressure to be a function of temperature as well. The functional
form of this dependence will depend on the specific liquid and NCG pair used.
Boundary conditions for the above equations will include specification of gaseous and dissolved mass fractions at
inlet boundaries, as well as possible inlet conditions for gaseous phase mass fraction f
g.g
, if needed at a wall
injection.
THERMAL EFFECTS
The current original cavitation model assumed a constant temperature flow, and hence constant saturation
properties. In a number of engineering problems, external heat transfer in localized regions can lower or increase
the local fluid temperatures, and change the saturation properties. This change in turn will affect the cavitation
292
behavior of the flow. Note here that the present formulation is not an attempt to solve problems where a very
high concentrated heat input to the fluid flashes the liquid to vapor (e.g. in an ink jet) or boiling phenomena due to
high heat addition at a surface. Rather, it is assumed still that the flow cavitates locally due to a combination of
both lowering of static pressure and increase in the saturation pressure as a result of thermal changes in the fluid.
One of the assumptions mad here is that the liquid and gas phases are in equilibrium, and hence the process of
vapour generation is slow, which precludes the treatment of very concentrated heat sources in the volume or
surface which can lead to boiling.
Let us assume we have three phases of fluids: liquid, l; vapor, v; and noncondensible gas, g. The total mixture
enthalpy is defined as:

(7-31)
and the mixture density is defined as:

(7-32)
or:

(7-33)
The total mixture enthalpy equation satisfies:

(7-34)
Let us express h in terms of summation of each individual phase:

(7-35)
If we further express:

(7-36)
And define mixture specific heat as:

(7-37)
We have:

(7-38)
Modules
293
In the previous expression, h
vo
h
lo
is the latent heat during the phase change from liquid to vapor.
At this point, h
lo
is the reference enthalpy of liquid and we can set it to a reference value of zero. Since there is no
latent heat involved for the noncondensible gas, we will set h
go
, as well.
Now, equation 4 becomes

(7-39)
where the underlined term is actually

(7-40)
with R
e
as the vapor generation rate, and R
c
as the vapor condensation rate.
LIQUID COMPRESSIBILITY
The definition for mixture density with compressible liquid has the same format as before:

(7-41)
with the exception that now the liquid density l is taken as a function of pressure (and temperature as needed),
instead of a constant.
In the compressible fluid treatment, we need to account for the fluid compressibility /p. This is calculated by
taking the derivative of equation 1

(7-42)
or

(7-43)
the first term represents the compressibility of vapor phase, the second term is the compressibility of gaseous
phase in the liquid and the last term represents the liquid compressibility.
Universal liquid compressibility relations linking the liquid density with pressure and temperature are difficult to
obtain for liquids in general. A simple approach is to use the liquid bulk modulus defined as:
294

(7-44)
The liquid bulk modulus can vary with temperature. Thus, the variations in bulk modulus can be easily
incorporated in the fluid properties. Since the bulk modulus does not depend on pressure level, we can integrate
equation 4 to obtain a relation between the density and pressure for the liquid, at a given temperature:

(7-45)
The liquid reference density and pressure can be defined at room temperature. For water, these values can be set
to P
c

=1
atm

and

= 10
3
kg/m
3

.
In some cases, the liquid compressibility is specified simply in terms of the speed of sound in the liquid. In this
case, we can use the definition of the speed of sound, C

(7-46)
to calculate the value of the bulk modulus as:

(7-47)
As seen in equation 3, the total compressibility of the mixture consists of the compressibility of vapor, NCG, and
liquid. The vapor is assumed to be incompressible as vapor pressure is assumed to be at saturation pressure all the
time. For NCG, the idea gas law is used.

Cavitation-Implementation
IMPLEMENTATION
The Implementation section describes how to set up a model for simulation using the Cavitation Module. The
Implementation section includes:
Grid Generation - Describes the types of grids that are allowed and general gridding guidelines
Model Setup and Solution - Describes the Cavitation Module related inputs to the CFD-ACE-Solver
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295
GRID GENERATION
The Cavitation Module can be applied to any geometric system (3D, 2D planar, or 2D axisymmetric). Furthermore
all grid cell types are supported (quadrilateral, triangle, hexahedral, tetrahedral, prism, and polyhedral).
values are well known. Sufficient grid density should be placed in regions where cavitation is expected to occur. A
general rule is to have at least five cells in the cavitation region.
CFD-ACE+ provides the inputs required for the Cavitation Module. Model setup and solution requires data for the
following panels:
Problem Type
Model Options
Volume Conditions
Boundary Conditions
Initial Conditions
Solver Control
Output
PROBLEM TYPE
Select Cavitation to activate the Cavitation Module. The Flow Module is also required when the Cavitation Module
is activated. The concurrent use of the Turbulence, Grid Deformation, and/or Stress modules are fully supported.
The Heat Transfer module cannot be activated because of the assumption of isothermal flows. It follows then that
the Radiation module is not allowed either.
Use of the Chemistry, Two-Fluid, Spray, or Free Surfaces (VOF) modules have not been fully tested in conjunction
with the Cavitation module.
MODEL OPTIONS
of the model options for the Cavitation Module are located under the Cavitation (Cav) tab. The Model Options
section includes:
Shared
Cavitation (Cav)
Liquid
Non-Condensable Gas Concentration
Phase Change Coefficients
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SHARED
There are no settings under the Shared tab affect the Cavitation Module. (See Control Panel-Model Options for
details.)
CAVITATION (CAV)
All of the model options for the Cavitation Module are located under the Cavitation (Cav)).

Model Options Panel in Cavitation Module Mode
LIQUID
In the Liquid region, you are required to provide the operating temperature (K) for the simulation, and the surface
tension (N/m) for the liquid. The value that is supplied for operating temperature will be used for all boundary
conditions and initial conditions. The default surface tension value is 0.0717 N/m which is the value for water at
300 K.
NON-CONDENSABLE GAS CONCENTRATION
You may pick the non-condensable gas present in the working fluid. The choices are Air, Helium, Nitrogen, and
User Specify. By choosing anything other than user specify, CFD-ACE+ will lookup the molecular weight of the gas.
If your non-condensable gas is not listed then you may select User Specify and enter a name for the gas as well as
its molecular weight.
The mass fraction of non-condensable gas present in the working fluid must also be specified. The default value is
1.5e-5, which is typical for laboratory water.
It should be noted that the presence of non-condensable gases in liquids is a reality. Even a small amount, e.g., 15
ppm has significant effect on both the physical realism and the convergence characteristics of the solution. The
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temptations of prescribing zero mass fraction of non-condensable gas should be avoided. For many practical
problems, e.g., aerated fluids, equipment with air leakage (suction), etc., higher mass fractions of air may lead to
more realistic (accurate) results.
PHASE CHANGE COEFFICIENTS
The phase change rate coefficients (C
e
and C
c
) can be specified here. These coefficients are used as described in
equation 7-22 and equation 7-23. The default values are C
e
= 0.02, and C
c
= 0.01. These values have been
determined after considerable numerical experimentation over a wide range of flow conditions, for orifice and
hydrofoil flows. These values should not be changed without consulting ESI CFD Technical Support. The only
exception is that C
e
and C
c
may both be set to 0.0 to remove phase change effects from the cavitation model if so
desired.
VOLUME CONDITIONS
Click the Volume Conditions [VC] tab to see the Volume Conditions Panel. See Control Panel-Volume Conditions for
details. Before any property value can be assigned, one or more volume condition entities must be made active by
picking valid entities from either the Viewer Window or the VC Explorer.
With the volume condition setting mode set to Properties select any fluid volume conditions and ensure that the
volume condition type is set to Fluid. Only volume conditions that are of type Fluid need to have Cavitation
Module properties specified (since there is no flow in solid or blocked regions there are no Cavitation Module
properties for those regions.)
Because activation of the Cavitation Module is currently a global operation, all Fluid volume condition regions in
the simulation should have the same volume condition settings.
When performing simulations with the Cavitation Module, the fluid density evaluation method must be set to
Cavitation Model for all of the fluid volume conditions. Once the density evaluation method has been set to
Cavitation Model an input panel appears.

Volume Condition Inputs for Cavitation Module
You are required to provide fluid properties (absolute saturation pressure, liquid phase density, and vapor phase
density) at the current operating temperature. The default values correspond to the properties of water at 300 K.
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These properties should be evaluated at the operating temperature which was specified in the Cavitation Model
Options area (see Model Options Settings).
BOUNDARY CONDITIONS
There are no boundary condition parameters required for the Cavitation Module. The Cavitation Module is fully
supported by the Cyclic, Thin Wall, and Arbitrary Interface boundary conditions. See Cyclic Boundary Conditions,
Thin-Wall Boundary Conditions, or Arbitrary Interface Boundary Conditions for details on these types of boundary
conditions and instructions for how to implement them.
Most simulations will use fixed total pressure inlets and fixed static pressure outlets (see Boundary Conditions). If
solution start-up problems are encountered you may want to try starting with a fixed velocity inlet to give sensible
limits to the velocities, pressure, density, and turbulence quantities and later switching to a fixed total pressure
inlet. See Variable Limits.
In many applications, the cavitation region extends up to the outlet. The common practice of prescribing uniform
exit pressure may result into some numerical effects, e.g., pseudo shocks near exit, and some inaccuracy in the
computed mass flow rate. In spite of this inaccuracy, you can still study the relative effects of other engineering
(geometry and operating flow conditions) parameters. However, to improve the accuracy, it is recommended to
extend the calculation domain to locate the outlet boundary condition further downstream such that there is no
cavitation region crossing the outlet.
INITIAL CONDITIONS
There are no special initial condition settings needed for the Cavitation Module. The vapor fraction will be
initialized as zero everywhere.
In difficult cavitation cases it may be beneficial to obtain a nearly converged solution with an increased level of
non-condensable gas present (say a mass fraction of 5.0e-5) and then restart from that solution with the desired
non-condensable gas mass fraction. See Control Panel-Initial Conditions for details on how to restart a simulation.
You may also try to set C
r
, C
e
, and the non-condensable gas level to zero to obtain a realistic pressure field, and
then restart from the solution with the default C
e
and C
v
, and the desired non-condensable gas level.
SOLVER CONTROL
Click the Solver Control [SC] tab to see the Solver Control Panel. The Solver Control panel provides access to the
settings that control the numerical aspects of the CFD-ACE-Solver and the output options. The Solver Control
section includes:
Solver Selection
Under Relaxation Parameters
Variables Limits
equations. Activating the Cavitation Module enables you to set the cavitation vapor fraction calculation. The
default method is first order Upwind. See Spatial Differencing Scheme for more information on the different
differencing schemes available. Also see Discretization for numerical details of the differencing schemes.
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SOLVER SELECTION
Under the Solvers tab you may select the linear equation solver to be used for each set of equations. Activating the
Cavitation Module enables you to set the cavitation vapor fraction equation. The default linear equation solver is
the conjugate gradient squared + preconditioning (CGS+Pre) solver with 500 sweeps and a convergence criteria of
0.0001. Since the mass vapor fraction typically in the range of 0 - 10
-5
, it may be beneficial to set the value of the
convergence criteria to a much smaller number, perhaps 10
-10
or 10
-14
. See Control Panel-Solver Selection for more
information on the different linear equation solvers available. See Numerical Methods-Linear Equation Solvers for
numerical details of the linear equation solvers.
Under the Relaxation tab, select the amount of under-relaxation to be applied for the dependent (solved) variable
used for the cavitation vapor fraction equation. See Under Relaxation Parameters for details on the mechanics of
setting the under relaxation values. See Under Relaxation for numerical details of how under-relaxation is applied.
The cavitation vapor fraction equation uses an inertial under relaxation scheme and the default value is 0.8.
Increasing this value applies more under relaxation and therefore adds stability to the solution at the cost of
slower convergence.
VARIABLE LIMITS
Settings for minimum and maximum allowed variable values can be found under the Limits tab. CFD-ACE+ ensures
that the value of any given variable will always remain within these limits by clamping the value. Activating the
Cavitation Module enables you to set the cavitation vapor fraction. See Variable Limits for details on how limits are
applied.
The default min/max for the cavitation vapor fraction is 0 and 1 respectively. These limits should never need to be
changed.
OUTPUT
There are no settings under the Output tab that affect the Cavitation Module. See Control Panel-Output Options
for details.
SUMMARY OUTPUT
There are no settings under the Summaries tab that effect the Cavitation Module. See Control Panel-Summary
Output for details on the general printed output options including boundary integral output, diagnostics and
monitor point output.
GRAPHICAL OUTPUT
Under the Graphics tab, you may select the variables to output to the graphics file (modelname.DTF). These
variables will then be available for visualization and analysis in CFD-VIEW. Activating the Cavitation Module allows
output of the variables listed:
300
Density Ratios in Engineering Flows
Variable Units
Total Void Fraction ( =
v
+
g
) ---
POST PROCESSING
CFD-VIEW can post-process the solutions. When you activate the Cavitation Module, the pressure and void fraction
fields can be visualized with surface contours and analyzed through the use of point and line probes. Viewing the
void fraction is the most direct indication of the size and shape of cavitating regions in the flow field. The
computed mass flow rate and surface pressure distributions are useful for quantitatively assessing performance. A
list of Cavitation Module post processing variables is shown below.
Post-Processing Variables
Variable Descripton Units
MassFr Vapor Mass fraction ---
Total_Volume_Fraction
Total volume fraction (Void
Fraction)
---
Vapor_Volume_Fraction Vapor volume fraction ---

How do I invoke cavitation without phase change (i.e. to simulate effects of mixed non-condensable gas only)?
By setting the phase change rate coefficients (C
e
and C
c
) to 0.0 (see Phase Change Coefficients) you will not
allow phase change (see equation 7-22 and equation 7-23). When this is done the fluid volume condition
density evaluation method should still be set to Cavitation Model and the inputs for saturation pressure and
vapor phase density will be ignored.

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301
References
Athavale, M.M., Li, H.Y., Singhal, A.K., "Application of the Full Cavitation Model to Pumps and Inducers, 8th
International Symposium on Transport Phenomena and Dynamics of Rotation Machinery. (ISROMAC-8),
Honolulu, HI, March 2000.
Bordelon, Jr., W.J., Gaddis, S.W., and Nesman, T.E., "Cavitation Environment of the Alternate High Pressure Oxygen
Turbopump Inducer. ASME Fluids Engineering Conference, Hilton Head, SC, 1995.
Brennen, C.E., "Cavitation and Bubble Dynamics." Oxford University Press, 1995.
Hinze, J.O., "Turbulence. McGraw Hill, 2nd Edition, 1975.
Keller, A.P. and Rott, H.K., The Effect of Flow Turbulence on Cavitation Inception. ASME FED Summer Meeting,
Vancouver, Canada, 1997.
Reisman, G., Duttweiler, and Brennen, C., "Effect of Air Injection on the Cloud Cavitation of a Hydrofoil. ASME FED
Summer Meeting, Vancouver, Canada, 1997.
Rood, E.P., "Critical Pressure Scaling of Schiebe Headform Traveling Bubble Cavitation Inception." ASME FED
Summer Meeting, Vancouver, Canada, 1997.
Singhal, A.K., Li, H.Y., Athavale, M.M., and Jiang, Y., "Mathematical Basis and Validation of the Full Cavitation
Model. Proceedings of ASME FEDSM, 2001.
Stoffel, B., and Schuller, W., "Investigations Concerning the Influence of Pressure Distribution and Cavity Length on
Hydrodynamic Cavitation Intensity. ASME Fluid Engineering Conference, Hilton Head, SC, 1995.
Watanabe, M. and Prosperetti, A., "The Effect of Gas Diffusion on the Nuclei Population Downstream of a
Cavitation Zone." ASME FED Vol 190, Cavitation and Gas Liquid Flow in Fluid Machinery and Devices,
1994.

Grid Deformation Module
Introduction
The Grid Deformation Module is used by the CFD-ACE-Solver to allow for moving/deforming grid problems. This
module is often coupled with the Stress Module to perform full fluid structures interaction problems. The Grid
Deformation Module can also impose a known grid deformation for time-dependent moving grid problems. The
Grid Deformation Module includes:
Applications
Features
Limitations
Implementation

302
Applications
The Grid Deformation Module simulates fluid flow (gas or liquid) problems where some or all of the boundaries
may be in motion. The Grid Deformation Applications section includes:
Fluid-Structures Interaction Problems
Simple Prescribed Motion
User Defined Motion
Fluid-Structures Interaction Problems
One of the most common uses for the Grid Deformation module is the coupling of the Flow and Stress Modules to
perform a fluid structure interaction simulation. In this type of problem, the Grid Deformation Module controls the
grid deformation in the fluid regions of the simulation. The Stress Module actually controls the deformation in the
solid regions.
Simple Prescribed Motion
The Grid Deformation Module can perform relatively simple deformation problems. If the boundary motion
consists of translation or rotation that can be described by a mathematical expression, then the inputs in CFD-ACE+
will allow the problem to be setup and run directly from CFD-ACE+. For more complex motions, use the user
subroutine udeform_bc to define motion for boundaries.
User Defined Motion
For more complex grid deformation problems, use the UGRID user subroutine to gain total control of the grid
deformation and perform very complex deformation problems.

Features and Limitations
The Grid Deformation Module controls the grid deformation in one or both of two ways: automatic remeshing and
user defined remeshing. The Grid Deformation Features section includes:
Automatic Remeshing
User Defined Remeshing
AUTOMATIC REMESHING
Automatic Remeshing means that the Grid Deformation Module will automatically remesh the interiors of any
structured grid volume conditions whose boundaries are moving. This only applies to structured grid regions of the
model. The automatic remeshing feature uses a standard transfinite interpolation (TFI) scheme to determine the
interior node distribution based on the motion of the boundary nodes.
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TRANSFINITE INTERPOLATION SCHEME
This method uses a standard transfinite interpolation (TFI) scheme to determine the interior node distribution
based on the motion of the boundary nodes. This scheme is only available for structured zones. It cannot be
applied to composited domains. This must be addressed when building the grid; each zone should only contain one
volume condition. It cannot be applied to domains containing cyclic boundary conditions.
SOLID-BODY ELASTICITY ANALOGY
This method is based on the solution of the equations of linear elasticity. The re-meshing problem is posed as
follows: given the set of displacements on the boundaries of a domain, calculate the resulting displacements (and
thus mesh movements) of the interior nodes.
The linear elastic equations are derived from a force balance between internal stresses and external forces. These
equations may be expressed in terms of displacement as [1]

(8-1)

where u
i
is the i
th
component of displacement, f
i
is the i
th
component of the body force, and and are the Lame
constants, expressed in terms of material properties as:

(8-2)

(8-3)

In equations 8-2 and 8-3, E is the modulus of elasticity and is Poissons ratio. For this application, is set to zero
to simplify the equations and reduce the cross-equation coupling. Also, the body force is zero since all the
displacement results from the specified boundary node displacements. This results in the following equation
governing the displacements of the interior nodes.

(8-4)

This equation is solved using finite element formulation. The simple nature of the equation results in a much faster
assemble time than standard structural mechanics solvers. Also, with displacement fixed on all or most of the
boundaries, the solution is tied down very well and can be solved very quickly using an alternative solver such as
the conjugate gradient solver.
304
Finite Element Solution
Equation 8-4 is solved using a standard Galerkin formulation [2], which can be expressed as

(8-5)

Where
is the shape function for node and V is the volume. Integrating by parts and collecting terms gives the
following equation:

(8-6)

For the re-meshing problem, the displacement will be specified on the surface and thus the area integral in the
above equation, which represents a traction boundary condition, can safely be removed. The internal
displacements are interpolated from the nodal displacements using the shape functions:

(8-7)

Where is the j
th
component of displacement at node . This results in the following equation for nodal
displacements:

(8-8)

where

(8-9)

and is the Kronecker delta.
The value of E need not be constant over the entire domain, and in fact can be used to provide extra stiffness in
regions of the domain where it is needed. Currently, E is a nonlinear function of the element volume.
Following are the advantages over TFI scheme
This scheme applies to both structured and unstructured grids (Tetrahedrals, Prisms, and Pyramids).
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305
It can be applied to composited zones.
Following are some of the known limitations of this scheme.
Computationally (memory and time) expensive compared to TFI. It is more economical to use TFI if
applicable.
Polyhedral grid cells are not supported.
The scheme cannot be used in parallel processing due to limitations of the stress solver.
USER DEFINED REMESHING
User defined re-meshing enables you to use the user subroutine UGRID to manually control all of the grid
deformation for a given zone. Use this method for structured and unstructured regions for the model. For this,
motion must be specified for all the nodes inside the user specified zone. You can use your own re-meshing
schemes.
Limitations
The Grid Deformation Module can currently only handle automatic remeshing of structured zones.
Composited zones into single zones is not allowed when Grid Deformation is selected. This must be
addressed when building geometry: each zone should contain only one volume condition.
The Grid Deformation Module does not work if the corresponding zone contains cyclic boundary
conditions.
The Grid Deformation Module cannot handle composite blocks.
For cases that involve multiple moving boundaries and TFI, each zone must be created using 4 sides in 2D
or 6 sides in 3D. Figure 1 and Figure 2 below compare the two gridding options, one that will not work
with multiple moving boundaries and one that will.

306
Implementation
IMPLEMENTATION
The Implementation section describes how to setup a model for simulation with the Grid Deformation Module.
The Grid Deformation Implementation section includes:
Grid Generation - Describes the types of grids that are allowed and general grid guidelines
Model Setup and Solution - Describes the Grid Deformation Module related inputs to the CFD-ACE-Solver
Specialized Point Constraint - Describes how to generate an initial grid for simulating mesh deformations related to
CFD applications.
GRID GENERATION
The Grid Deformation Module can be applied to any geometric system (3D, 2D planar, or 2D axisymmetric). All grid
cell types are supported (quad, tri, hex, tet, prism, poly). For the automatic remeshing method only structured
(quad, hex) grid types are supported.
It is important that while building the grid system that you keep in mind how the deformation will affect the grid.
As the boundaries move, the interior will be remeshed using a standard TFI algorithm. If the boundaries move too
much or the motion is not well described, then grid quality could be degraded.
CFD-ACE+ provides the inputs required for the Grid Deformation Module. Model setup and solution requires data
for the following panels: Problem Type, , Model Options, Volume Conditions, AND Boundary Conditions.
PROBLEM TYPE
Grid Deformation to activate the Grid Deformation Module. This module can work with any of the other CFD-ACE+
modules.
MODEL OPTIONS
The Model Options section includes: Shared, Deform, Auto Remesh, and User Subroutine.
SHARED
There are no settings under the Shared tab that are related to the Grid Deformation Module, although most Grid
Deformation problems will be run in the transient mode. (See Model Options for details.)
DEFORM
All of the model options for the Grid Deformation Module are located under the Grid Deformation (Deform) tab.
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Model Options Panel in Grid Deformation Module Mode
There are two options available: auto remesh, and user subroutine (ugrid). At least one needs to be chosen and
both may be activated together if desired.
AUTO REMESH
The default option for the Grid Deformation Module is to automatically remesh the structured grid zones based on
the motion of the boundaries. This can only be done for structured grid zones.
USER SUBROUTINE
If you select the user subroutine option, the CFD-ACE-Solver will call the user supplied subroutine (UGRID) that
enables you to control each grid nodes location manually. See User Subroutine-UGRID for details.
VOLUME CONDITIONS
Volume condition settings are only needed if the User Subroutine grid deformation option was chosen under the
Model Options panel.
details. Before any volume condition information can be assigned, one or more volume condition entities must be
made active by picking valid entities from either the Viewer Window or the VC Explorer.
For each volume condition that you want to control grid deformation through the UGRID user subroutine, you
must activate the Moving Grid flag. This is done by changing the Volume Condition setting mode to General and
then selecting the Moving Grid checkbox for each volume condition region that you wish to control via the UGRID
subroutine. See User Subroutines-UGRID for details on how to implement the UGRID subroutine.
BOUNDARY CONDITIONS
Click the Boundary Conditions [BC] tab to see the Boundary Condition Panel. See Control Panel-Boundary
All of the general boundary conditions for the Grid Deformation Module are located under the Grid Deformation
(Deform) tab and can be reached when the boundary condition setting mode is set to General. Each boundary
condition is assigned a type (e.g., Inlet, Outlet, Wall, etc.). See Control Panel-BC Type for details on setting
boundary condition types.
Because the Grid Deformation Module deforms the grid, it does not need any boundary condition values, but
rather it needs to know how to move the boundary condition locations. For this reason, the boundary condition
types do not matter (i.e., the boundary condition description below applies to all types of boundary conditions).
308
The boundary conditions necessary to simulate the translation or rotation of any boundary condition patch are
available by selecting the Grid Deformation (Deform) tab. There are two methods used to define the motion:
translation and rotation. By combining the translation and rotation methods, different moving patterns can be
modeled, such as deformation and wave motion.
ROTATION
There are two rotation subtypes: Rotation Angle and Angular Velocity. Each option is exclusive of the other for a
specific face. However, you can specify both rotation and translation for a face. The table provides a summary of
the rotation variables.
Rotation Input Variables
For 2D geometry, CFD-ACE+ only displays point1 x and point1 y since the rotation of 2D geometry must be
perpendicular to the screen, that is in the z-direction.
Variable Description
point1 x, point1 y, point1 z Coordinates of the first point of rotation axis. These are real values.
point2 x, point2 y, point2 z Coordinates of the second point of rotation axis. These are real values.
Forward Angle Forward angle in degrees. Measured between the initial and final positions.

Backward Angle Backward angle in degrees. Measured between the initial and final positions
opposite the Forward Ange

Rotation Angle Rotation angle in degrees (for Rotation Angle mode only).
Rotation Omega Rotation annular velocity in degree/second (for Angular Velocity mode only)
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309
The Rotation Angle or Rotation Omega inputs are input with constant values or mathematical expressions or
UserSub(udeform_bc).
The forward and backward angles are defined as rotation for a rotating plane. By specifying Forward Angle and
Backward Angle, a face can oscillate anywhere. They could be same and/or different. If Forward Angle = Backward
Angle, a face will stop rotation at Forward Angle.

The rotating plane will rotates between a and b. The angle a or b is called forward or backward angle. If a is
defined as forward angle, then b will be as backward angle and vice versa.
SPECIALIZED POINT CONSTRAINT
TIPS ON MOVING GRID SETUP
The capability of moving grids in CFD-ACE+ has provided a great opportunity to simulate mesh deformation-related
CFD applications. These kinds of applications exist in solid-fluid interaction, bio-membranes, and MEMS devices.
However, it is also known that the setup process is not a trivial job especially for complicated geometries. This
technical note provides guidance on how to generate an initial grid so that the software can provide you with
expected simulation answers.
DOMAIN DIVISION
Correct domain division of geometry within CFD-GEOM is the first, important step in handling the moving grid
cases. CFD-ACE+ uses the linear interpolation algorithm to generate new grids dynamically. This technique requires
that you generate an initial grid through CFD-GEOM correctly by domain division. The following figure shows the
basic structure of a domain.
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Figure 1 - Domain Definition - Points a, b, c, and d define a domain. a, b, c and d are domain corner points, points
w, e, s and n are domain face points. ab, bd, dc and ca are edges. Internal point (i, j) will be moved by the linear
interpolation algorithm.
The linear interpolation algorithm works in the following order:
1. From motions of corner points, calculating face point motions, i.e., from motions of corner points a, b, c,
and d, getting the motions of face points w, e, s, and n.
2. From motions of face points, calculating internal point motions, i.e., from motions of face points w, e, s
and n, get the motion of internal point (i, j).
From the order above, we can see that the end point of the prescribed moving edge (or face in 3D) must be
corners of the domain.
Figure 2 shows a correct domain structure. Since the edge ac is moved by the prescribed motion, points a and c are
corner points of domain abcd. The final new grid will look like figure 3.

Figure 2 - Moving Edge ac - Point a and c are corner points of domain.
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311

Figure 3 - Final Grid After Motion
Figure 4 is still a correct domain structure. The edge ab has been divided into two edges: edge ae and edge eb.
However, the end points of the edge with prescribed motion ac are points a and c, which are the corner points of
the domain abcd. The final new grid will look like figure 5.

Figure 4 - Moving Edge ac - Point a and c are corner points of domain. ae and eb are edges.

Figure 5 - Final Grid After Motion
However, figure 6 defines an incorrect domain structure. Since the end points of moving edge ae are points a and
e, e is not the corner point of domain abcd.
312

Figure 6 - Moving Edge ae. Point e is not a corner points of domain abcd.
To get the correct grid, the domain should be divided as in figure 7. Where point e becomes corner point of
domain aeec. The final grid will look like figure 8.

Figure 7 - Moving Edge ae. Point e is a corner points of domain aeec.
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Figure 8 - Final Grid After Dividing Domain
Figure 9 shows the multi domain structure.

Figure 9 - Multi Domain Structures
However, the structure shown in figure 9 is not correct! The whole structure has been divided into 4 domains. The
prescribed motions are assigned to the edges gj and hi of domain 2. The end points of the moving edge are points
h, i, g and j. These points are the corner points of domains 1, 2 and 3 respectively. However, the moving points i
and j are also shared by domain 4. They are not the corner points of domain 4! Therefore, the structure in figure 9
will fail to return the correct grids. The correct structure is drawn in figure 10.
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Figure 10. Multi Domain Structures
In the figure 10 the moving points i and j are also the corner points of domains 4, 5 and 6 respectively.
USING THE .SPC FILE
SPC is the acronym for specialized point constraint and is a CFD-ACE+ file type. Using the structure in figure 10, we
will explain the .spc file. We assume that the moving edges gj and hi are moving toward an upper vertical direction.
After the motion, the new grid should look like figure 11.

Figure 11 - New Grid After Motion
Since the points t and s do not move, the new grid on the right becomes skewed. Occasionally, the skewed grids
create problems in numerical simulations and may lead to unstable schemes or delay the convergence. If the
skewed grid becomes an issue, the .spc file can repair the grid. With the .spc file, you can define the motions of
points t and s the same as points j and i so that the new grid becomes orthogonal as shown in figure 12.
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315

Figure 12 - With the .spc File, the New Grid Becomes Orthogonal
Another feature of the .spc file is that you can define a 1D re-meshing algorithm. The moving grid re-meshing
algorithm uses the linear TFI (Transfinite Interpolation) methodology.

Figure 13 - Grid Structure and TFI Methodology
The motion of internal grid point (i, j) is calculated based on the motions defined at edges through the 2D re-
meshing:

Where, dx and dy are displacements, function f is a linear interpolation function that is defined by the ratio of the
edge length. Sometimes if the geometry has one or more edges that are extremely non-linear, as shown in figure
14, the linear 2D re-meshing method may not work.
316

Figure 14. Highly Non-linear Geometry. The motion is along the vertical direction (Y direction)
If we still use 2D re-meshing to calculate the motion of internal point (i, j), the grid will create a negative volume.
This is because the non-linear edge ratio at points e and w cannot be interpolated by linear function f. We can use
the 1D re-meshing technique to repair it. With 1D re-meshing, the motion of point (i, j) is calculated only through
displacement in the Y direction, i.e., based on the motion at points n and s:

We can do this using the .spc file. The .spc file has 4 different types of techniques:
1D re-meshing
Sliding
Face to point re-meshing
Point to point re-meshing
The function of "sliding" and "face to point re-meshing" can be achieved by "point to point re-meshing". Therefore,
the point to point re-meshing is more general. Its format is:
Zone(n1, n2) : i1, j1, k1, i2, j2, k2, X_dir, Y_dir, Z_dir
Where Zone is the key word. n1 and n2 are the domain index. The i1, j1, an k1 are grid node indexes on domain n1,
the i2, j2, and k2 are grid node indexes on domain n2. X_dir, Y_dir and Z_dir are the re-meshing direction. Based on
the problem, you may only need one or two of them:
Zone(n1, n2) : i1, j1, k1, i2, j2, k2, Y_dir
Zone(n1, n2) : i1, j1, k1, i2, j2, k2, X_dir, Y_dir
The zone n1 is the follower zone and n2 is the leading zone. The function of this specification defines an
assignment, i.e. the displacement of point (i2, j2, k2) on the domain n2 is assigned to the point (i1, j1, k1) on the
domain n1:

The detailed format is written in the .spc help file.
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If you open a blank .spc file as model.spc, where model is the DTF file model name, and run the simulation, CFD-
ACE+ will stop the calculation and write a .spc help file. Follow the hints in help file to generate a working .spc file
and run the simulation again.
POST PROCESSING
CFD-VIEW can post-process the solutions. When the Grid Deformation Module is invoked, the deformed grids will
be written to separate simulations in the DTF file.

What happens if a node shared by two boundaries has two different types of motions?
To illustrate the basic rules that CFD-ACE+ follows, consider the following figure:

If node 1 is shared by being (translation or rotation) and bc3 (implicit Motion), and Stress or Free Surfaces
(VOF) are being solved for, then node 1 uses Implicit Motion.
If stress of VOF is not being solved for, then node1 uses Translation or Rotation type.
The Order of Preference is:
1. Implicit Motion (if solving for Stress of Free Surfaces (VOF))
2. Normal Translation Motion
3. UserSub(udeform_bc)
4. Regular Translation or Rotation
If both nodes have the same type of motion but expressions are different, then CFD-ACE+ writes a warning
message to <model-name>.out file and one of them is chosen. If expressions are the same, then no warning
message is given. Corresponding warning messages for each decision will be written to <modelname>.out file.

Stress Module
Introduction
The Stress module adds a finite element structural analysis capability to CFD-ACE+ and enables you to set up the
structural model. You can use it in a stand-alone mode for pure structural analyses or couple it with Flow, Heat
Transfer, and Electric modules for multi-disciplinary analyses. These multi-disciplinary analyses may be grouped
into two different categories.
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Implicit coupling with other modules is accomplished by sending temperatures, fluid pressures, electrostatic
pressures, etc. to the Stress module. The Stress module calculates deformations (and stresses) from these loads
and updates the geometry and grid. Iterations are performed until convergence is obtained. You have control over
how often the geometry/grid is updated via the Stress modules by specifying a grid update frequency.

Applications
APPLICATIONS OVERVIEW
The implicit coupling provided among the Stress and Flow, Heat Transfer, and Electric modules provides a very
powerful and wide ranging analysis tool. The Stress Applications section includes:
Pure Structural Analysis
Coupled Solid/Fluid/Thermal Problems
Multidisciplinary Electrostatic Problems-MEMS Application
PURE STRUCTURAL ANALYSIS
The Stress Module is a structural analysis tool for calculating stress and deflection. The figure below shows the
results of thermoelastic analysis of fuel transfer tubes in a gas turbine atomizer. A thermal analysis was not
performed in this problem; rather, a constant temperature increase of 500K was applied to the geometry, and the
resulting stresses calculated.

Thermoelastic Analysis of a Gas Turbine Atomizer
COUPLED SOLID/FLUID/THERMAL PROBLEMS
You can perform problems involving the interaction of flow, heat transfer, and stress analysis using CFD-ACE+,
without transferring external data files between different analysis packages.
The figure below shows a static mixer channel used for mixing turbulent fluids. For large flow rates, stresses at the
junction of the mixer arms and the base can become quite large. For this problem, the deflection of the mixer arms
is not large enough to have an impact on the flow field.
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The grid and analysis results for this problem is given in the following diagram. This problem used the one-way
coupling feature, in which a converged steady-state flow field was obtained, and then the pressure loading from
that flow field was applied to the Stress Module to calculate the resulting stresses.

Mixer Channel Geometry

Mixer Channel Grid and Solution
The following image shows the results of a coupled fluid/thermal/structural analysis of flow through an orifice. The
geometry is modeled as 2D axisymmetric. Hot gas enters the left side of the domain at 0.25 m/s and 500K. The
initial temperature of the orifice was 300K. This analysis used the two-way coupling option, where the geometry
deformations from the structural analysis were fed back to the Flow and Heat Transfer Modules.
It also shows the results of four different analyses run for this problem. Image A shows the results with no
structural analysis, i.e. running just a flow and heat transfer problem. Image B and Image C show the results of
coupling the Stress Module with the Heat Transfer and Flow Modules only, respectively. Image D shows the results
of the fully coupled problem (flow, heat transfer, and stress). This problem shows the necessity of performing this
fully coupled solution, since the results of the flow plus heat transfer solution is not a simple linear combination of
the individual flow and heat transfer solutions (because of the nonlinearity introduced by the flow solution).
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Coupled Fluid/Thermal/Structural Analysis of an Orifice
MULTI-DISCIPLINARY ELECTROSTATIC PROBLEMS-MEMS
You can analyze MEMs applications by coupling the CFD-ACE+ Stress and Electric Modules with the Flow and Heat
Transfer Modules. Several examples are shown here. The figure below depicts a model of an accelerator, which is
an electrostatic loaded plate clamped by four beams. This plate sits 2m above a ground plane, and has a 20V
voltage applied to it. This figure shows the calculated displacement contours resulting from the electrostatic load.

Accelerometer Under an Electrostatic Load
Image A shows the geometric dimensions and problem set-up. Image B shows the calculated displacement of the
plate due to the electrostatic load. The displacement of the plate toward the ground plane is maximum (1.83 mm)
at the center of the upper plate.
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The following figure shows a high frequency resonator, used in applications such as high pass filters. A sinusoidal
driving voltage is applied to a plate below a resonator beam, deforming it as seen by the contours. The
deformation is coupled through a coupling beam to an output beam where the change in capacitance between the
beam and the ground detects its deformation. The contours show the calculated vertical displacement for one
instance in time.

Displacement Field Contours on a High Frequency Resonator
The following figure shows a linear lateral resonator comb drive. The device has the potential for many uses such
as an accelerometer or gyroscope. A folded beam with attached combs is placed between comb drives which have
applied ac or dc voltages to drive or sense the resonance of the moving folded beam structure.
The following figure shows the structure at two instances in time. The plotted contours represent the vertical
displacement (i.e. normal to the ground plane). The contours show the resultant increase in tilt due to the electric
field asymmetry in the vertical direction as the voltage is increased.
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Linear Lateral Resonator Comb Drive with an Applied Sinusoidal Drive Voltage at Two Instances in Time
The following figure shows a mesopump where pump actuation is accomplished through electrostatic forces. This
analysis was a flow/stress/electrostatic analysis. The figure that follows shows the computed electric field
distribution.
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Solid Model of a Mesopump Cell

Electrostatic Field Distribution in a Pump
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Features
The Stress Module supports the following structural analysis capabilities:
Steady-state and transient analysis
Linear analysis
Nonlinear analysis: geometric nonlinear, material nonlinear
Contact analysis: elastic/rigid and elastic/elastic
Piezoelectric (for details see Electric Module)
Thermoelasticity
Modal analysis
Anisotropic material properties
Various element types
Limitations
The Stress Module has the following limitations:
Limitations
ARBITRARY INTERFACES
The grid resolution required in the structural domains is substantially less than that required for the fluid domains.
This is especially true when second order elements are used in the solid. However, nodal points must be matched
one-to-one at a solid/fluid interface. To work around this, use unstructured elements in the solid to transition from
the fine interface grid to a coarser grid away from the interface.
THIN WALL BOUNDARY CONDITIONS
Stress calculations cannot be made for a thin wall boundary condition.
LIMITED ELEMENT LIBRARY
The elements supported by FEMSTRESS include triangles, quadrilaterals, tetrahedrals, hexahedrals, prisms,
pyramids, shells, solid shells, and enhanced bricks. The Stress Module does not support other specialized elements
such as beams, bars, rods, and shear panels.

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325
Theory
THEORY OVERVIEW
The Stress module solves the structural mechanics equations, in finite element form, derived from the principal of
virtual work (Zienkiewicz, 1971). For each element, displacements are defined at the nodes and obtained within
the element by interpolation from the nodal values using shape functions. In matrix notation, this may be
expressed as

(9-1)
where u is the continuous displacement field throughout the element, N is the shape function matrix, and a is the
vector of nodal displacements. The particular form of N depends on the element type and order. Using the strain-
displacement relationship, the strains are derived from the displacements u and hence the nodal displacements
a. This may be expressed as:

(9-2)

If the displacements are large, the strains depend non-linearly on the displacements and thus B is a function of a.
We express this relationship as

(9-3)

where B
0
is the standard small-strain strain-displacement matrix, and BL is a linear function of the nodal
displacement.
For reasonably small strains, the stress-strain relationship is linear and may be expressed as:

(9-4
Here, D is the elasticity matrix containing the material properties,
0
and
0
are initial strains and stresses,
respectively.
Thermoelastic stress problems are handled by considering the temperature rise T to contribute to initial strains as:

(9-5)
where
i
represents the coefficient of thermal expansion for coordinate direction x
i
.
The governing equations are derived by forming a balance between the external and internal generalized forces
using the principal of virtual work. If we let f be the vector of externally applied loads, and apply a nodal virtual
displacement of a, the work done by the external and internal forces, respectively, are

(9-6)
326

(9-7)
where equation 9-2 was used in expressing the strain in terms of the nodal displacements. Equating the external
work done with the total internal work, and recognizing this equality must be valid for any value of virtual
displacement, we arrive at the following equilibrium equation.

(9-8)
For the nonlinear case, a Newton-Raphson technique is used. At each iteration we solve for a correction to the
current displacement field using:

(9-9)
The rate of change of with respect to a is defined as the tangent stiffness matrix, K
T
. Taking variations of
equation 9-8 with respect to da gives:

(9-10)
From the stress-strain relationship (equation 9-4) and equation 9-2, we can write

(9-11)
and from equation 9-3:

(9-12)
Thus,

(9-13)
where:

(9-14)
The integral in equation 9-13 may be written as (Zienkiewicz, 1971)

(9-15)
where K
is known as the initial stress matrix or geometric matrix.

Thus, the equation solved in the Newton-Raphson scheme is
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327

(9-16)
where:

(9-17)
Convergence is obtained when the maximum correction a reaches a predetermined small value. For a linear
problem, K
T
is the standard linear stiffness matrix and only one iteration is needed. The number of iterations
needed in the nonlinear case is highly problem dependent; typical values range from 3 to 20. For transient
analyses, the equilibrium equation (equation 9-8) is modified to account for the inertial and damping forces, and
the same procedure is followed to derive the basic equation of the iterative scheme.
Although the general elasticity relationship given by equation 9-4 was used, this approach is general to allow for
any nonlinear stress-strain relationship, since the solution will again reduce to the solution of a set of nonlinear
equations as expressed in equation 9-8.
DAMPING
To model structural damping, CFD-ACE+ uses a spectral damping method whereby viscous damping is incorporated
by specifying a percent (or fraction) of critical damping (see equation 9-18 below). Critical damping is defined as
the transition between oscillatory and non-oscillatory response (see following figure).
328

Stress - Damping Responses
The damping fraction depends on the material and the stress level. These values can be obtained by experimental
observations of the vibratory response of a structure, or from past experience with similar structures. Typical
values fall between 0.5% and 15% (see equation 9-19).
CFD-ACE+ uses a specific spectral damping scheme known as Rayleigh or proportional damping. This approach
forms the damping matrix C as a linear combination of the mass and stiffness matrices. (see equation 9-20)

(9-18)
where and are the mass and stiffness proportional damping coefficients respectively. With this formulation,
the critical damping fraction, as a function of frequency, may be expressed as:

(9-19)
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329
The two damping coefficients and are obtained by specifying fractions of critical damping ( 1 and 2 ) at two
frequencies (1 and 2). This yields two equations in two unknowns which may be solved as:

(9-20)

(9-21)
If the values of and are known, they may be entered directly in CFD-ACE+. Otherwise the four values, 1, 1,
2,and 2 may be specified, and and will be calculated internally.
The frequency values 1 and 2 are usually chosen to bound the design spectrum of the problem. In such a case,
1 is taken as the lowest natural frequency of the structure (which may be obtained from a modal analysis) and
2 is taken as the maximum frequency of interest in the loading or the response.
As can be seen from equation 9-21, damping attributed to M decreases with increasing frequency, whereas the
K component increases with increasing frequency.
The following figure, taken from Cook, Malkus, et al, shows the fraction of critical damping as a function of
frequency. The frequency range of interest for this example ranges between 1 and 2 with critical damping
fractions 1 and 2 respectively. This figure demonstrates why 1 and 2 are chosen to bound the design
spectrum, as the amount of damping increases substantially outside this range.

330
Fraction of Critical Damping versus Frequency for Raleigh Damping. Contribution of Stiffness and Mass
Proportional Damping to Total Damping Included

What is the Cartesian stress tensor?
At each point, we have the stress tensor
ij
, where i refers to the face and j refers to the direction:

The nine components
ij
make up the Cartesian stress tensor. The stress tensor is symmetric, that is,
ij
=
ji
, so
there are six independent components of the Cartesian Stress Tensor. At each face, the three components of
stress on that face sum vectorally to a force (per unit area) on that face:

(9-26)
The full stress tensor can combine to create a stress in a general direction:

A simple force balance will give:

(9-27)
where is simply the component representation of . From equation 9-26 and equation 9-27,
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331

(9-28)
or

(9-29)
The force (stress) vector is not necessarily normal to face.
What are principal stresses?

Consider a plane where the normal component of is an extremum. Some math results in:
1. This is an Eigenvalue problem with three solutions.
2. These planes are planes where is in face normal to the face.
3. Therefore, the shear stress on these planes is zero.
Planes where is maximum give
max

Planes where is minimum give
min

The maximum shear stress is given by

(9-30)
where
max
acts on planes bisecting the planes of
max
and
min
.
The VonMises stress is related to the distortional energy of the body (as opposed to the hydrostatic) and is
given by

(9-31)
where
1
,
2
, and
3
are the three principal stresses.
I notice that sometimes the displacement values I see in the contour plots do not match the actual displacement
of the grid. Why is that?
This may happen for coupled fluid/solid problems with a grid relaxation parameter less than 1.0, which are not
fully converged. The grid relaxation is used for problems with very large deformations or problems with
initially very large pressures, where we do not want to send the full grid change back to the fluid solution.
Wouldnt that mean that the two solvers are almost solving two "independent" problems anytime there is a
case where the grid motion relaxation is less than 1.0?
The problems are not totally independent, since the grids are related. This semi-independence fits in with the
overall sequential and explicit coupling of the stress and flow solutions, in which each solution is obtained with
information passed from the other solution until convergence is obtained. The merging of the two grids is
part of the convergence process.
For problems that are very difficult to converge, grid relaxation values much less than 1.0 may be needed. For
these problems, are any modifications made to account for that fact that the stress and flow grids may differ?
No type of modification is done to account for the different grids. The thought is that they should only differ
substantially in the early stages when the fluid forces also tend to differ substantially from the final solution.
If these fluid forces are way off, we typically do not want to use the full displacement that these incorrect
forces would cause. As the solution converges the differences in the grids goes away.
What other methods of obtaining convergence for FSI problems can be used to avoid using extremely small
values of grid relaxation?
332
Convergence is often problem-specific, but here are some suggestions that should help in most problems:
If the problem is transient, using a smaller time step (if feasible) will help. If the problem is steady,
sometimes running it as a transient (to reach steady-state) will help convergence.
Linear relaxation on pressure helps to moderate the pressure fluctuations seen by the stress solver,
reducing the displacement fluctuations and aiding convergence.
Limiting the pressure values is often useful. Sometimes the pressure field will see unrealistic values
during the first few iterations, which will produce unrealistic deformations (which then feed back into the
flow solver). Often the user will know the approximate maximum and minimum pressure values of the
final solution, which can be used to set pressure limits. With these limits, the non-physical pressure
values will not be sent to the stress solver.
The coupling frequency option can be used to allow the flow field to develop before the stress solver is
called for the first time. For example, with a coupling frequency of 5, there will be 5 flow iterations before
the first call to the stress solver, which would give time for the pressure and viscous forces in the flow
field to reach more realistic values.
What is Femstress?
FEMSTRESS is the old name for the Stress Module. The Stress Module is a Finite Element based Structural
Analysis Module of CFD-ACE+. It can be used in stand-alone mode or coupled with the following types of
problems:
Flow (Coupled Flow and Stress/Strain)
Heat Transfer (Stress/Strain due to Thermal + Fluid Effects)
Electrostatics (Due to Electrostatic Forces)
Piezoelectric (Due to Electrostatic Forces in piezoelectric Materials)
What element types are supported?

2D Elements Shapes: Triangles, Quadrilaterals
Formulation: Plane Stress, Plane Strain, Axisymmetric
3D Elements Shapes
Tetrahedral, Prismatic, Pyramidal
Standard Brick Elements (First and Second Order)
Hexahedral
Standard Brick Elements (First and Second Order)
Enhanced Brick Elements (For bending dominated and incompressible problems)
(First Order)
Solid Shells (First Order)
Which element type should I use?
First order elements are the most robust and efficient and can be used for many simulations.
If you have a bending dominated problem (like the bending of a plate or beam) then second order
elements (or enhanced first order bricks) should be used.
If (nearly) incompressible behavior is present (e.g., in linear elastic materials with Poisson's ratio greater
than 0.49 or nonlinear elastoplastic materials) then enhanced first order elements or second order
elements will perform better than standard first order elements.
For (thin) shell structure analysis, solid-shell element is more accurate than standard first or second order
elements.
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333

How do I use shell elements?
Problem: User cannot figure out how to activate Shell Surface element type.
Solution: Specify one side of thickness direction as Shell Surface, under BC type.

Another Common Problem:
You created a grid with multiple cells in thickness direction
You must have only 1 cell in the thickness direction to use Solid Shell elements
What value do I set for the contact gap?
Set a value of about 1 or 2 orders smaller than the unsqueezed grid resolution. If you use 3 or 4 orders smaller,
the grid-cell aspect ratio will be so high that convergence problems may result.

Stress is on but no stress is predicted.
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You may have forgotten to click Activate Stress. Once you have activated the Stress Module, you must also
change the VC Setting Mode to Stress and click Activate Stress in each individual VC where Stress is to be
calculated.

Help! I Have Negative Volumes! (FSI-related problems)
Output File Snippet:
">--- Negative Volumes Encountered
Cell No. = 68
>X Y = 1.13589721737274 0.485607586491270
Volume = -8.681406085241693E-004
">********************************************************************
Error: The new grid has negative volumes, which will cause failure of the solver.
The negative volume may be identified in CFD-VIEW by negative values of the
scalar variable "ng_Vol" in DTF file name =Shear_FSI1_negative.00001.DTF in sim =
1
********************************************************************
CPU Time at the end of = 1 time steps.
End of Output Elapsed Time= 1.894724E+01 Delta-time= 8.392066E+00
--- Negative Volumes Encountered

Negative volumes are generated when the structure deforms so much that the fluid-grid cells get highly
distorted. Probable causes are large implicit pressures or divergence/non-convergence of nonlinear FEM
iterations.
You may tend to miss the FEM.RSL file below file because it is not accessible through the GUI, so you will not
usually catch this problem yourself.
FEM.RSL File Snippet
# ACE_ITER FEM_ITER Node DOF x y z Max dphi
Energy Norm
#FEMSTRESS Convergence at outer iteration Number 1 of time step 1
1 1 323 1 -1.3000E-04 3.4616E-03 0.0000E+00 -2.0731E-08
5.0813E-08
1 2 240 2 5.0000E-05 7.3500E-03 0.0000E+00 2.8477E-14
1.3353E-17
#FEMSTRESS nonlinear algorithm converged at iteration Number = 2 with DPMAX = 2.8477E-14

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To repair negative volumes:
Change the inlet boundary condition for velocity or pressure so that implicit force on the solid is not very
high.
Change the pressure and grid relaxation parameters.
If transient, reduce the time step size by one or two orders. Restart from the last saved time step DTF file
before negative volumes, with a much smaller time step size.
If contact, refine the grid to make the contact surfaces more smooth. Problem is cross-over due to very
different resolution (5:1 or more).
SPC file

Examples
The Oil Flow through a Compliant Orifice Tutorial uses the Stress Module with one or more other Modules.
Stress Concentration Demo
Create two circles centered at the origin, of radii 0.2 and 0.4 m, and split each point at a parametric value of 0.25
(i.e. at x=0.0). Put in points C (1,0,0), F (0,1,0) and G (1,1,0). Delete all but the first quadrant of the circles, and
connect the points with lines so that your geometry looks as shown below.
The inner region (ABED) will be meshed with a structured grid, and the outer region (BCGFE) with an unstructured
grid. Create edges on the four curves of the inner domain (AB, BE, ED, DA), with 11 points along the straight lines
and 15 points along the curved lines. Then, create a face on those edges.
On the outer region, create an edges along the x and y axes (BC and EF, respectively) with 7 points, using the
power law distribution with a factor of 1.7. On the other two lines (CG and FG), create edges with 6 points, equally
spaced.
On the inner region, create a face from the four edges, and a 2D block from the face. Create a loop on the edges of
the outer domain, use the Tools > Utilities option to create a 2D domain from the loop, and then create a
triangular grid on that 2D domain. Your grid should now look like that shown below.
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Stress Concentration Geometry

Stress Concentration Grid
In the BC/VC editor, set both the face and the loop to solid domains. Specify the edges along the x and y axes as
symmetry faces, and set the other boundaries to walls. Then save this as a DTF file.
Read this DTF file into CFD-ACE+. When it is read in the unstructured grid and the structured grid should be
represented as a face (i.e. without the grid shown).
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337
In the Problem Type/Modules section, activate the Stress module. The parameters under the Global section stay at
their default values. Under the Model Definition section, choose plane stress as the Geometry type, and keep all
other parameters at their default values.
In the Boundary Condition panel, apply a fixed pressure of 10,000 Pa to the outer wall surfaces, and leave the inner
surface to the default of Free. The constraints will come from the symmetry surfaces set in CFD-GEOM.
In the Volume Condition section, set the properties of both domains to that for steel (E=2.e+11 Pa, =0.3). The
density and coefficient of thermal expansion are not relevant for this analysis. In the General section of Volume
Conditions, set Equations and Stress Calculation for each volume.
In the Solution Control section, click on Cartesian stress tensor, to get these values written to the DTF file for post
processing. We are now ready to run the problem.
This problem should run quickly. After it runs, read the DTF file into CFD-VIEW, and look at contours of Sigmaxx
and Sigmayy. The stress values are positive in tension and negative in compression. The applied pressure on the
outer surfaces will cause a compressive stress. With a stress intensity factor of 2 for this case, the minimum value
of these stresses should be near 20,000.
Hoop Stress Demo
The figure below shows the grid used for the Hoop Stress study. The geometry consists of an infinitely long thick-
walled cylinder of inner radius 1 m and outer radius 1.5 m. A constant pressure of 10,000 Pa is applied on the inner
surface. The geometry is modeled with 8-noded (first order) brick elements, clustered near the inner surface, as
shown. A 1/4 sector of the cylinder was modeled, with symmetry boundary conditions on the circumferential and
axial faces. The relevant properties are:
E = 200 Gpa
= 0.30

Geometry for the Stress Analysis
The following figure shows the radial displacement contours (obtained using the Calculator Tool in CFD-VIEW).
Analytical values for the inner and outer displacement are 1.378e-8m and 1.092e-8 m, respectively.
338

Radial Displacement Contours
Large Deflection Demo
The figure below shows the initial and final configurations for the large displacement solution of a cantilever beam
deforming under its own weight. The beam has a length of 3 m and a length to thickness ratio of 30. The beam
properties are:
E = 23400 Pa
= 0.0,
= 1.0 Kg/m
3

Gravitational loading was taken such that the non-dimensional parameter K= WL
3
/EI was equal to 20, where W is
the load per unit length. The table summarizes the analytical and numerical values for normalized tip deflection
(horizontal and vertical).

Large Deflection of a Cantilevered Beam
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339

Normalized
Tip
Deflections

h/L V/L
Analytical 0.445 0.830
CFD-ACE-GUI 0.443 0.832
Stress Concentration in a Circular Cylinder Validation Case
REFERENCE
Roark and Young, Formulas for Stress and Strain, Page 600.
ELEMENTS
4 noded tetrahedrals
PROPERTIES
E=200 Gpa, =0.30
DETAILS
The geometry consists of a circular beam with a diameter change. The large radius is 2.0 m, the small radius is 1.0
m, and the fillet radius is 1.0 m. The large diameter end is fixed and a tensile force is applied to the other end. A
1/8 sector modeled with symmetry BCs. The grid and stress contours are shown below.
340

Stress Concentration in a Circular Cylinder
RESULTS
Maximum stress concentration:
Roark & Young: 1.33
Stress Module: 1.33
Thermoelastic Deformation of a Cylinder Validation Case
REFERENCE
Boley and Weiner, Theory of Thermal Stresses, pg 290.
ELEMENTS
4-noded quadrilaterals in axisymmetry.
PROPERTIES
E=20 Gpa, = 0.0, = 5.0e-5 K
-1

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341
DETAILS
A cylinder of inner radius r
i
= 0.5m and outer radius r
o
= 2.5 m was modeled as a 2D axisymmetrical geometry. The
inner surface was held at a temperature of 200K and the outer surface at 100K, relative to the unstressed
temperature value. A value of =0 was used because the sides of the cylinder were modeled in the Stress Module
as symmetric walls (so the problem would not be unconstrained), and thus no axial displacement was allowed.
Using =0 uncouples the radial and axial displacements to allow comparison with the analytical values. The grid
and results are shown below. The radial displacement and circumferential stress are given by:

(9-32)

(9-33)
Results Table

u
inner
(m) u
outer
(m)
inner
(Mpa)
outer
(Mpa)
Analytical 0.00317 0.0159 -73.10 26.90
CFD-ACE-GUI 0.00318 0.0159 -68.78 26.62
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Thermoelastic Analysis in a Cylinder

References
Bathe, K., and Wilson, E.L., Numerical Methods in Finite Element Analysis. Prentice-Hall, 1976.
Belytschko, T., and Mindle, Walu, "The Treatment of Damping" Transient Computation in Damping Applications for
Vibration Control. P.J. Torvik, ed., ASME AMD, Vol. 38, 1980, pp. 123-132.
Benzi, M., Kouhia, R., and Tuma, M., An Assessment of Some Preconditioning Techniques in Shell Problems. Los
Alamos National Laboratory Technical Report LA-UR-97-03892, 1997.
Cook, R.D., Malkus, D.S., Plesha, M.E., Concepts and Applications of Finite Element Analysis. 3rd Edition, John
Wiley and Sons, 1989.
Newmark, N.M., "A Method of Computation for Structural Dynamics. JEMDiv, 85.EM3 (1959), 67-94.
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343
Roark, R.J., and Young, W.C., Formulas for Stress and Strain. McGraw-Hill, 1975.
Saad, Y., Iterative Methods for Sparse Linear Systems. Boston: PWS, 1996.
Simo, J.C., Algorithms for static and dynamic multiplicative plasticity that preserve the classical return mapping
schemes of the infinitesimal theory, Computer Methods in Applied Mechanics and Engineering, 99, pp.61-
112, 1992.
Vu-Quoc, L and Tan, X.G. "Optimal solid shells for nonlinear analyses of multilayer composites. Part I: Statics."
Computer Methods in Applied Mechanics and Engineering, 2003; Vol.192, pp. 975-1016, .
Vu-Quoc, L and Tan, X.G. "Optimal solid shells for nonlinear analyses of multilayer composites. Part II: Dynamics",
Computer Methods in Applied Mechanics and Engineering, 2003. Vol.192, pp. 1017-1059.
Zienkiewicz, O.C., The Finite Element Method in Engineering Science. McGraw-Hill, 1971.

Electric Module
Introduction
The electric module solves for the following governing equations for electric potential distribution:
Electrostatic Equation in dielectrics
Electric Conduction equation for currents in conductors and loss dielectric. This includes DC conduction,
AC conduction (sinusoidal steady state) and Transient Electrical Conduction.
The electric field E, the capacitance, the electrostatic pressure forces, and the conduction currents are calculated
from the electric potential.
Two different techniques are available for solving Poissons equation: Finite Volume Method (FVM), and Boundary
Element Method (BEM). The solution methods account for variation in relative permittivity, space charge, and
electrical conductivity in the computational domain. The Electric Module section includes:
Applications
Features
Limitations
Theory
Implementation
Symbol Definitions
References
Applications
Common uses of the Electric Module are given below. This is not a complete list and many more uses are possible.
Capacitance of metal/dielectric structures such as parallel plates, concentric spheres, etc.
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Electric fields due to distributions of space charge and equipotential contacts.
Electrostatic loading of mechanical structures. The Electric Module calculates the electrostatic pressure
force which can be used with the Stress Module to determine the structural response to electrostatic
loads. A prime example of this would be micro systems such as a doubly clamped beams, accelerometers,
high frequency resonators, electrostatic torsional micro mirrors, linear lateral resonator comb drives,
angular resonator comb drives, and fluid damped beams.
Electrostatic force on a conductive bath. In conjunction with the Free Surfaces (VOF) Module, the Electric
Module can calculate the force on a conductive fluid, addressing problems such as the extraction of a
conductive fluid from a bath.
Joule heating.
Current density as a source for a magnetic field calculation.
Electrical field distribution in an electro-kinetically driven flow field as it occur some biochips and
bioMEMS devices.
Simulation of nonuniform electric field (AC field) in a Dielectrophoretic (DEP) system.
Electric field distribution in the electro-fluidic system to calculate pH value.
Electric Module -
Features
You can use the Electric Module as stand-alone or with other modules for multi-disciplinary design, e.g.,
electromechanical, electrothermal, electrochemical, electrofluidic, etc. The Electric Module has several unique
features:
A multi-pole accelerated BEM solver which has a solution speed on the order of O(N) fast where N is the
number of faces and does not require volume meshing;
An FVM solver that can effectively solve complex multi-physics and nonlinear problems
Support both structured and unstructured meshes (tetrahedral, hexahedral, prisms, and general
polyhedrals)
Coupling with other physics such as the Heat Transfer, Stress, Free Surfaces (VOF), and Magnetic Modules.
Coupling with dynamic problems such as moving deforming materials and moving space charges (e.g.,
charged particles).
Limitations
Specifically with a Plasma/CCP model, if Parametric setting is chosen, there can be only one continuous boundary
edge (2D or axisymmetric model) or surface (3D model) assigned as Parametric.

Theory
THEORY
Topics in this section include the following:
Electrostatic Fields in Dielectrics
Electric Conduction (Currents in Conductors and Lossy Dielectrics)
Leakage Currents
FVM and BEM Electrostatics Solution Techniques
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345
Calculating Auxiliary Quantities that Depend on the Electric Potential
Peltier/Seebeck Effect
ELECTROSTATIC FIELDS IN DIELECTRICS
Electrostatic fields are generated by a combination of stationary charges and applied potentials. Electrostatics is
governed by Gauss Law, which states that the net electric flux passing through a closed surface is equal to the net
charge enclosed by that surface. In differential form and mks units, Gausss Law is written as

(10-1)
where the vector D is the electric displacement flux density (C/m
2
) and is the volume charge density, (C/m
3
). The
electric flux density, D, and electric field, E, are related by the constitutive relation:
(10-2)
where:

(10-3)
In electrostatics, the electric field vector, E, is irrotational (i.e., the curl of the electric field is zero, ) so a
scalar electric potential, , can be defined as:

(10-4)
Inserting equation 10-2, equation 10-3, and equation 10-4 into equation 10-1 we get Poissons equation for the
electric potential:

(10-5)
Equation 10-5 is solved by the electrostatic option of the Electric Module if the Electrostatics option is selected.
After the electric potential is solved using equation 10-5, CFD-ACE+ computes other quantities that depend on .
These other quantities include the electric field, surface charge, capacitance, electrostatic pressure force, energy
contained in the electric field, and the electric virtual force (energy gradients).
Electric fields are calculated in all dielectric materials and in free space surrounding them. In electrostatics, it is
assumed that conductors have zero electric field ( is constant). To specify that a material is a conductor in the
electrostatic option of the Electric Module the electrical conductivity has to be set to Perfect Conductor.
The boundary conditions for are:
at all metal contacts specify the electric potential or voltage
on external boundaries apply zero voltage or surface charge density
at the interfaces between two dielectrics . Where E
n
is the normal electric field at side 1
or 2. Apply the Ignore or Dielectric option.
The Electric Theory section includes:
Electric Conduction (Currents in Conductors and Lossy Dielectrics)
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Leakage Currents
FVM and BEM Electrostatics Solutions
Calculating Auxiliary Quantities that Depend on Electric Potential
ELECTRIC CONDUCTION (CURRENTS IN CONDUCTORS AND LOSSY DIELECTRICS)
The Electric Conduction option calculates the current density J in conductors and lossy dielectrics. The
fundamental equation governing the current flow is the electrical current continuity equation:

(10-6)
where J is the electric current density (A/m
2
) and (C/m
3
) is the charge density. Substituting of Gauss Law for
the Electric Field ( equation 10-1) into the continuity equation (equation 10-6) and assuming the time derivative
and the divergence operators commute results in:

(10-7)
Next, equation 10-7 is written in terms of the electric field. Assuming the total current density J is due only to
conduction current (e.g., J = J
c
= E), and all the medium are isotropic (e.g., D = E) equation 10-7 becomes:

(10-8)
where is the electric conductivity measured in (-m)
-1
(note 1/ is the resistivity).
The electrical resistivity 1/ can be specified as either a constant value or a function of temperature:

(10-9)
where:
o
= electrical conductance at temperature T
o

a = the temperature coefficient of resistivity.
Finally, equation 10-8 is written in terms of the electric potential. Using the definition of the electric field in terms
of the electric potential and the magnetic vector potential

and assuming that there are no time varying magnetic fields (i.e., ) results in which is
substituted into equation 10-8.
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347

(10-10)
The general equation for the electric potential in a conductor or lossy dielectric is given by equation 10-10.
There are three different options (approximations) for solving the conduction problem (equation 10-10): DC
conduction, AC conduction (one frequency), and time domain conduction.
After the electric potential is solved using equation 10-10 the Electric Module computes other quantities that
depend on . These other quantities include resistance or impedance, source currents (for the Magnetic Module),
joule heating sources (for the Heat Transfer Module) and body forces (for the Free Surfaces (VOF) Module).
DC CONDUCTION
The DC Conduction option assumes steady state conditions ( ). Assuming steady state or DC currents,
equation 10-10 becomes a Laplace equation for the electric potential:

(10-11)
Equation 10-11 is solved by the DC conduction option.
AC CONDUCTION (ONE FREQUENCY)
The AC Conduction option solves the current continuity equation assuming a sinusoidal steady state. Converting
the current continuity equation ( equation 10-10) into the frequency domain where the electric potential becomes
a complex quantity yields:

(10-12)
The electric potential of this equation is complex (i.e., ) so two equation need to be solved:

(10-13)

(10-14)
For many cases the dc conduction problem will suffice. For = 0.0 or where , equation 10-12 reduces to
the DC conduction problem ( equation 10-11). For a typical conductor 10
6

-1
m
-1
and
o
= 8.85x10
-12
C
2
/Nm
2
.
So the DC conduction equation is appropriate for frequencies (f = /2p) on the order of 10
10
Hz or less. In the AC
conduction option the real and imaginary part of the electric potential in equation 10-12 are solved.
TRANSIENT ELECTRICAL CONDUCTION (TIME DOMAIN)
To perform transient (time domain) current flows equation 10-15 is solved:

(10-15)
In the transient conduction option of the Electric Module, equation 10-10 is solved for the electric potential . To
achieve economical solution speed, a variable time step may have to be used.
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LEAKAGE CURRENTS
Imagine a capacitor with two dielectric materials between two contact electrodes connected to a charging circuit
(e.g., battery) as shown:

Current Circuit Leakage
If the electric charging circuit charges the metal contact instantaneously an electric field will be established in the
dielectric materials (see Figure - B section) but no current (free charges) will flow for some time. For this (charging)
problem, use the electrostatic option in the Electric Module with permittivity as the material property.
At a later time when free charges accumulate at the dielectric interface, the leakage current starts to flow (see
figure's C diagram). To simulate the steady current flow, use the DC conduction option in the Electric Module with
conductivity (resistivity) as the material property. The time constant for the charging process (and leakage
currents) depends on the dielectric materials properties ( = /).
FVM AND BEM ELECTROSTATICS SOLUTION TECHNIQUES
Two different techniques are available for solving the electrostatic equation:
FVM (Finite Volume Method) - The FVM requires a volume mesh and calculates the electric potential (and
electric field) at every cell (volume) in the mesh. The BEM requires only a surface mesh (although volume
information is required in specifying material volume conditions) and calculates the electric potential only
at boundary and interface faces.
BEM (Boundary Element Method) - The BEM method is recommended for open boundary problems, for
problems with small surface/volume bodies, external fields, etc. FVM method is recommended for
enclosed systems, for large surface/volume bodies, for electrical current flows in conductors, for electro-
thermal simulations, etc.
CALCULATING AUXILIARY QUANTITIES THAT DEPEND ON THE ELECTRIC POTENTIAL
SURFACE CHARGE DENSITY AND TOTAL CHARGE
Surface charge density,
s
, on an elementary surface element is:
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349

(10-16)
where n is the unit vector perpendicular to the surface. Total electric charge on an electrode (or conductor) is

(10-17)
where is the permittivity of the dielectric that surrounds the conductor.
CAPACITANCE
If an electrical potential is applied between two separated conductor plates, a charge +Q appears on one plate and
-Q on the other, and an electric field, E, is established between the plates.

Electric Field Due to a Voltage Difference on the Plates of a Parallel Plate Capacitor
The ratio between the separated charge (Q) and an electrical potential difference is called capacitance, C (C = Q/V).
The unit of capacitance is the Farad which is Coulomb/Volt.
Capacitance (Q/V) is a purely geometrical quantity determined by sizes, shapes and separation of conductors. V by
definition is the potential of positive conductor less that of negative conductor and Q is the charge of the positive
conductor. Capacitance is a positive quantity (C > 0).
In the Electric Module a total charge is calculated for every set of boundaries with a unique fixed electric
potential
o
. To determine the Q at a fixed potential boundary, one starts with the electric field boundary
conditions.
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Defining region numbers and direction of normal for equation 10-18.

(10-18)

(10-19)
Equation 10-18 states that the discontinuity at an interface in the normal component of the displacement flux is
equal to the surface charge at the interface. Assume one region (2) is metallic so that the electric field goes to zero
there. The total charge on a contact is then given by equation 10-20. The total charge is the sum at each face with
a fixed potential (
o
) of the incident displacement flux normal to the fixed electric potential boundary (
i
E
ni
) times
the area of the face (A
i
).

(10-20)
A capacitance is calculated for each set of faces with a unique potential boundary condition. First, the total charge
on each collection of faces with a unique fixed potential boundary condition given by equation 10-20 is calculated.
Then for those face sets with 0.0 the ratio is calculated.
CAPACITANCE MATRIX FOR MULTIPLE CONDUCTORS
In several applications (e.g., electronic interconnects of integrated circuits) large numbers of conductors are
arranged in close proximity to each other. In electronic integrated circuits made of conductive materials (e.g., Al,
Cu,...) separated by a dielectric (e.g., SiO
2
), a large number of capacitances exist. There may be desired capacitance
effects or parasitic effects that have unwanted influence on circuit performance. Imagine three conductors and a
ground plate (see figure below). If one of the conductors has an applied voltage of unity (e.g., V = 1) and others are
grounded (e.g., V = 0). A capacitance matrix can be formed as:

(10-21)
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351

Capacitances of Three Conductor Lines and a Ground Plate
The charges on the three contacts are calculated by the electrostatic option of the Electric Module. The
capacitances can be determined using the three equations in equation 10-21. The mutual capacitances (C
12
= -Q
2
,
C
13
= -Q
3
) are equal to the charges induced at the grounded contacts. The self-capacitance is equal to the charge on
conductor 1.

(10-22)
The capacitance matrix relates charges Q and voltages V for any number of conductors.

(10-23)
The resistance R
12
between any pair of contacts 1 and 2 is calculated using Ohms Law:

(10-24)
where I
12
is the total current flow in the conductor from contact 1 to 2 and V
12
is the electric potential difference
between contact 1 and 2. The total current is obtain by summing the dot product of current density with the area
elements at the contacts (JAn
A
). The potential difference is obtained by V
12
=
1
-
2
.
ELECTROSTATIC PRESSURE FORCE (ELECTRICAL/STRUCTURAL)
The coupling between the electrostatic option in the Electric Module and the Stress Module is through pressure
forces. The Electric Module solves Poissons equation and uses the electric fields to calculate the pressure force.
The Stress Module uses the pressure forces as boundary conditions.
Electrostatic Pressure (P) is calculated using the following relation (Bachtold, 1997):

(10-25)
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The electrostatic pressure on the conductor surface is always triggering for interfaces between two dielectric
materials with different electric permittivity values
1
and
2
. Electrostatic pressure is given by:

(10-26)
Electrostatic pressure is tugging at the material with larger relative permittivity.
VIRTUAL ELECTROSTATIC (DIELECTRIC) FORCE (ELECTRIC/FREE SURFACES)
A dielectric force arises when an electric field exists in a region with an inhomogeneous electric permittivity
distribution. This optional force is currently available when the Electric and Free Surface (VOF) modules are
activated, and accounts for the dielectric force due to the difference between the electric permittivities of Fluid 1
and Fluid 2.
The Kevin-Helmholtz virtual work method for force calculation can be applied to the Maxwell stress tensor to yield
an expression for the electromagnetic force density (Vg and Gyimesi). The dielectric force is one of the terms
from this force density expression, and is evaluated as

where
0
is the electric free-space permittivity and
r
is the material electric relative permittivity. The direction of
this force is given by the direction of the gradient of the relative permittivity.
To couple the Electric Module with the VOF Module, the VOF module is given access to the electric material
properties (particularly the electric relative permittivity), and recalculates them as a function of fluid fraction.
Note that the dielectric force is applied only to cells that have a fractional content of Fluid 2; that is, cells where F >
0. Elsewhere in the domain (for cells where F = 0) the dielectric force is not applied. For each cell where the
dielectric force is applied, the calculated force is transferred to the fluid as a body force (that is, as a source term to
the momentum equation).
ELECTRIC CURRENT DENSITY (ELECTRIC/MAGNETIC)
In the DC conduction option, current sources can be calculated for the Magnetic Module. This is a useful method
for describing source currents in that you do not have to specify a direction of the current, it enables the use of
source currents of arbitrary geometry, and it allows the current density direction to reflect any changes due to a
moving grid.

(10-28)
JOULE HEATING (ELECTRIC/HEAT TRANSFER)
In the DC, as well as the AC, conduction option of the Electric Module Joule heating sources are calculated when it
is coupled with the Heat Transfer Module. The heat generated in a conductor due to current flow through
conductive materials (Joule heating) is:

(10-29)
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353
PELTIER/SEEBECK EFFECT
The thermoelectric Seebeck effect generates electrical potential difference in any conducting material with
temperature gradient. The value of this potential is proportional to temperature dependent material Seebeck
coefficient and temperature difference. This effect is not connected with material junction or Joule heating effect.
When the electrical current flows through a material with non-zero Seebeck coefficient two additional effects are
observed. The reversible change in heat content at an interface between dissimilar conductors, called Peltier
effect, and change of heat content within conductor, called Thomson effect.
SEEBECK EFFECT

Seebeck Effect
The temperature gradient within isolated conductor generates electrical potential. The value of this potential is
proportional to Seebeck coefficient of material and the temperature difference. The Seebeck coefficient is
temperature dependent.

where:

PELTIER EFFECT

Peltier Effect
The flow of current through materials junction absorbs power proportional to relative Peltier coefficient
21
and
current value I. The direction of current flow and a sign of coefficient determine whether heat is liberated or
absorbed. The relative coefficient is equal to difference between absolute material Peltier coefficients
21
=
2
-
1
.
The Peltier effect is a result of the change in the entropy of the electrical charge carriers as they cross the junction.

354
where:

THOMSON EFFECT

Thomson Effect
The flow of current through a material with temperature gradient absorbs power proportional to Thomson
coefficient b, the temperature difference, and the current value I.

where:

COEFFICIENT VALUES
The electrical and thermal energy conservation equation for thermoelectric relationship leads to following
equation:

The zero net change in the enthalpy approximation leads to another equation:

Those two equations were used to find dependence between Peltier, Thomson, and Seebeck coefficients. This
leads to following formulas:

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355
Therefore:

PELTIER/SEEBECK-ACE+ IMPLEMENTATION
HEAT ABSORBED/GENERATED IN THE HEAT MODULE
Both Peltier and Thomson effect create additional heat sources for the Heat module.
The Peltier effect absorbs (generates) heat on the boundary between two materials. Those materials should have
different Seebeck coefficients. This effect is implemented as surface heat source. For each face the difference
between Seebeck coefficients on both sides is computed. Than the result value is multiplied by face temperature
and electrical current flowing through this face. The heat source is added to adjoining cells with weighting factor of
distance and thermal conductivity.

Therefore:

The Thomson effect absorbs (generates) heat inside material. The material should have temperature dependent
Seebeck coefficient. This effect is implemented as a volume heat source. The equation for this effect was changed
in the following way.

where:

DC CONDUCTION IN ELECTRIC MODULE
The Electric module in ACE+ for DC conduction problem solves the Laplace equation:

then it computes the electric field as:
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where:

The introduction of thermoelectric Seebeck effect will add an additional source term to those equations:

where:
S - thermoelectric Seebeck coefficient
The first equation is rearranged to following form:

The right side of this equation is the additional source term for the Electric module. The second equation (Eq. 2)
modifies the electric field equation in the same module.
KNOWN PROBLEM
Those two equations should not generate artificial currents after converged solution, since the terms added to first
and second equations are the same. Unfortunately, because is computed differently in equations (1) and (2),
due to different discretization schemes, those terms do not reduce themselves. This problem generates artificially
big value of E at local points and solution instability. The high local current J=E generates heat and prevents
convergence in the Heat module. That effect influents mutually T term in equations.
PELTIER/SEEBECK-VALIDATION
A 3D simulation of a rectangular test structure was performed.

The electric current flows from the right side of structure to the grounded left side. All other sides were set to
adiabatic conditions and were electrically isolated.
The structure has rectangular uniform cross-section.
The current was set to 1A per 1mm2 of cross-section. The structure in x direction is build from three layers,
counting from left, 5 mm metal conductor, 5 mm thermoelectric material, and 5 mm of metal conductor.
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357
The metal property was set to the following values:
Electrical conductivity 108 1/-m
Thermal conductivity 100 W/m-K
Thermal conductivity of the thermoelectric material was 1 W/m-K.
PELTIER EFFECT TEST
The Seebeck coefficient of the thermoelectric material was set to 200 V/K.
For this case the electrical conductivity of the material was set to high value 107 1/-m, to make the Joule effect
negligible (PJ = R I2 = 0.5mW) comparing to Peltier effect:

The thermal resistance of the thermoelectric is:

Therefore the temperature drop on the thermoelectric should be approximately:

The images below present the result of ACE+ simulation. The first one presents a temperature map, the second the
temperature graph.

Peltier Effect Temperature Map
358

Peltier Effect Temperature Graph
PELTIER EFFECT WITH JOULE HEATING
The Seebeck coefficient of the material was 200 V/K. For this case, the electrical conductivity of the material was
80,000 1/-m. The total Joule heating in this case (PJ = R I2 = 62.5mW) is comparable to the Peltier effect.
The analytical solution for 1D case gives following results:
Temperature at x=5mm (left side of TE material) should be 304K
Temperature at x=10mm (right side of TE material) should be 232K
Maximum temperature in TE should reach 315K at x=6.3mm
The images below present the result of ACE+ simulation. The first one presents temperature map, the second the
temperature graph.

Peltier Effect with Joule Heating Temperature Map
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359

Peltier Effect with Joule Heating Temperature Graph
PELTIER AND THOMSON EFFECTS
The Seebeck coefficient of the material was set to:

For this case the electrical conductivity of material was set to high value 107 1/-m.

Peltier and Thomson Effects Temperature Map
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Peltier and Thomson Effects Temperature Graph
PELTIER/SEEBECK-THERMOELECTRIC EFFECTS EXAMPLE
VERIFICATION CASE 1
Two elongated blocks of thermoelectric materials with different Seebeck coefficients were connected together at
one end (right-hand side in Figure 1). The isothermal boundary condition of 400K was set for the connected end
(right-hand side in Figure 1) and the isothermal condition of 300K to opposite side of the blocks (left-hand side in
Figure 1).
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361

Figure 1: Temperature Distribution Calculated by ACE+ Heat Module
The Seebeck coefficient of the top block was set to 500 V/K (tellurium). The coefficient of the bottom block was
set to -75 V/K (bismuth). Then, the bottom block was grounded at its left end (electrical potential = 0V). All the
other sides were electrically isolated.
The structure was simulated with Heat Transfer and Electric DC Conduction modules. The Thermoelectric (TE)
effects in both modules were turned on. There is no current flow in the circuit, because all sides except one point
are isolated. The temperature gradient should generate electrical potential drop inside TE materials. The V = S T,
therefore voltage drop in the bottom block should be: 75V/K100K=7.5mV. For the top block: V = 500V/K100K
= 0.05V
This is the theoretical solution. The electric potential obtained from ACE+ simulation is shown in Figure 2. The
obtained values accurately correspond to the theoretical ones.
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Figure 2: Electric Potential Distribution Calculated by ACE+ Estat Module

Implementation
IMPLEMENTATION
The Implementation section describes how to setup a model for simulation using the Electric Module.
Grid Generation - Describe the types of grids that are allowed and gridding guidelines
Model Setup and Solution - Describes the Electric Module related inputs to the CFD-ACE-Solver
GRID GENERATION
The Electric Module can be applied to any geometric system (3D, 2D planar, or 2D axisymmetric). and supports all
grid cell types (quad, tri, hex, tet, prism, poly).
values are well known.
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363
CFD-ACE+ provides the inputs required for the Electric Module. Model setup and solution requires data for the
following panels:
Problem Type
Model Options
Volume Conditions
Boundary Conditions
Coupling with Other Modules
Initial Conditions
Solver Control
Output
PROBLEM TYPE
Electric to activate the Electric Module.
MODEL OPTIONS
The Model Options section includes:
Shared
Electric
Flow
Heat
SHARED
There are no settings under the Shared tab that affect the Electric Module. See Control Panel-Model Options for
details.
ELECTRIC
The model options for the Electric Module are located under the Electric (Electr) tab.

The Model Options Electric tab includes:
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Electric Field Options
Electric Solver
Capacitance Matrix
Electric Field Options
The Electric Field Options calculate the electric potential and include:
Electrostatics Solves Poissons equation.
DC Conduction Solves the DC steady-state conduction equation.
AC Conduction
(One Frequency)
Activating this option requires you to select a single frequency for the electric
field. When this option is used in a transient problem, a convert to time
domain checkbox is available. If convert to time domain is not selected, period
averaged values of the electric field will be used as sources in the other
modules (for example, Flow, Chemistry). If convert to time domain is activated,
instantaneous values will be used instead.
Time Domain Available only when the Transient option is selected in the Shared tab.
Piezoelectric Solves the coupled electromechanical system for piezoelectric materials.
Electric Solver
The Electric Solver only applies to Electrostatics. There are two methods available to solve the equation: Finite
Volume Method (FVM) and Boundary Element Method (BEM).
Finite Volume
Method
(FVM)
When the Finite Volume Method is chosen, the Model Options panel appears. See
Theory-FVM for details on finite volume method.
Boundary
Element Method
(BEM)
When the Boundary Element Method is chosen, the Advance Settings tab in the Solver
Control panel appears. The BEM method is a specialized solver and is only valid for
computing fields on surfaces with no grid between them.
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365

Advanced tab in the Solver Control Panel in Electric Module Settings (for BEM Solver)
Mode
Unbounded - The Unbounded toggle specifies if the problem is bounded or
unbounded. A bounded problem assumes the boundary elements bound the solution
space. An unbounded problem assumes a solution is unbounded with the electric
potential () = 0. Unbounded is true (toggle on) if the problem is an unbounded
problem, false (toggle off) if the problem is bounded.
Iterations - The iterations controls the maximum number of iterations to be made by
the Electric Module before exiting. The default value is 200.
Interpolation Order - The Interpolation Order controls the interpolation level on a face
where the potential and/or gradient will be solved. Enter a value of 0 to specify
uniform interpolation order, 1 to specify linear. An interpolation order greater than 0
provides accurate results but increases the computational expense of the calculation
drastically. Only uniform (0) and linear (1) interpolation are currently available. In
addition, linear interpolation is only available for 3 or 4 sided faces (i.e., triangles and
quadrilaterals). If linear interpolation is specified for faces with more than four sides,
the code will use uniform order interpolation. Uniform interpolation introduces only
one node/face the at face center. Linear interpolation introduces n nodes for an n-
sided face. Values less than zero are changed to zero and values greater than 1 are
changed to 1. The default value is 0.
Expansion Order - Expansion Order controls the method of approximating the kernel
function as a series expansion. Currently only Taylor series expansion of the kernel
function is available. Multipole expansion is not implemented due to its lack of
generality. In the future, other expansion modes may become available. The default
and only possible value is 2, any changes made here will not affect the solution.
Distribution Criteria - The Dist. Criteria is the multipole accuracy parameter and
controls the level of fast used in the Electric Module. A zero distribution criteria value
is conventional BEM (with no attempts made to speed up the algorithm.) The solution
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will have a high level of accuracy but the solution speed will be very slow. As the
parameter is increased from zero, the level of optimization increases as attempts are
made to speed the level of convergence. Mechanisms, such as clumping together
boundary elements into an equivalent boundary element, are used. The optimization
(larger Distribution Criteria values) provides faster solutions with a lower level of
accuracy of the solutions and an increase in the memory requirements to achieve a
solution. Values greater than one or less than zero are changed to 0.5. The default
value of 0.5 is recommended.
Relative Permittivity (
r
) - Relative Permittivity is available when the unbounded
option is selected. The default value is 1.0.
Capacitance Matrix
If you select the Capacitance Matrix option, CFD-ACE+ will calculate the capacitance matrix composed of multi-
solid conductors and output the text file DTF_model_name.cap. A pull-down menu appears enabling you to choose
the Boundary Trace Method or Volume Trace Method.

The following is a short technical note on the calculation.
Theory
Capacitors can be used to store electric potential energy. The simplest capacitor is composed of two metal plates,
or conductors, facing each other. When the capacitor is charged, each plate carries an equal but opposite charge of
magnitude q. The capacitance, C, is defined as:

Single Capacitor

(10-30)
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367
Where, V is the electric potential across the plates. The SI unit of capacitance is farad (F):

(10-31)
In a lot of cases, the farad is a very large unit. It is common to use smaller units such as microfarad (F) or
picofarad (pF):

(10-32)

(10-33)
For a system composed of several conductors, the capacitance becomes a capacitance matrix.

Capacitance Matrix
It will often write out a symmetric matrix of a capacitor system:

(10-34)
For any mutual component C
ij
we have:

(10-35)
and self component C
ii
we have:

(10-36)
Where N is the total number of conductors.
368
Implementation
The numerical method to calculate a capacitance matrix has been implemented within CFD-ACE+. The actual
calculation is simple. The potential on conductors will be set to 1 Volt for one conductor and 0 Volts for all other
conductors at current time. CFD-ACE+ will solve the entire electric field at once and change 1 Volt potential to the
next conductor and 0 Volts for all other conductors (including the conductor that has 1 Volt potential on it for the
last time). This process carries to all conductors. The following chart describes the process:
(1) set potential value (0, 0, 0, ..., 1, 0, 0, 0, ...0)
(2) calculate electric field by solving electrostatic potential
(3) calculate charge qj for each conductor
(4) calculate mutual C
ij

(5) calculate self

(6) loop all conductors with different potential setting
Usage
Select a calculating capacitance matrix
1. Under the Electric module, select the Electrostatic option.
2. Click the Capacitance Matrix Calculation button.
3. Run CFD-ACE-Solver. The solver will create a results file named "name.cap. Where "name is DTF files
name. The output format is:
Cap (1, 1) = value Conductor i1 Conductor j1 S
Cap (1, 5) = value Conductor i1 Conductor j5 M
Cap (i, j) = value Conductor i Conductor j M
Where, i1, j1, i, j etc. are the index of conductors, S is the self capacitance and M is the mutual
capacitance.
DTF Utility Library
If the mesh is generated through the CFD-Micromesh, then prior to using the capacitance matrix calculation
option, use the interconnect_tracer tool to search and link all conductors that are in focus. The tool will find those
conductors that link together and create a new group of cells. Refer to interconnect_tracer below for details on
how to use it. After performing this preprocess, launch CFD-GUI to set up the matrix calculation option, and run
the case to obtain the capacitance matrix.
Interconnect Tracer
Function
interconnect_tracer
Description
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369
This function uses a recursive algorithm to construct groups of contiguously connected volumes (cells) of
conductor materials. New boundary and interface condition data is created from these new groups of
cells and may be used to apply boundary conditions.
It is available from the DTFOL_ACE+ library as a function call and as a stand-alone application. It takes two
arguments:
interconnect_tracer file1.DTF file2.DTF
This will take file1.DTF, process it and create a new file, file2.DTF, which has the new volume
conditions/cell groups and boundary and interface patches. It requires file1.DTF be set up to run ACE+ in a
particular mode (emag?).
New
interconnect_tracerT
Correct usage is:
interconnect_tracerT -dtf_file file.DTF ["Seed_Patch_Name_0"
"Seed_Patch_Name_1" ...] -default_name "Name"
Where:
file.DTF = Name of DTF file to modify
Seed_Patch_Name_0 = name of first patch to seed (string)
Seed_Patch_Name_1 = name of first patch to seed (string)
... = Enter any number of seed patch names.
Name = Name to be applied to all other patches created from perfect conductors (required).
Example
> interconnect_tracerT -dtf_file serp3.DTF "Metal_Lin"
-default_name "Ground"
The Seebeck effect generates electrical potential difference in any conducting material with a temperature
gradient. The value of this potential is proportional to the temperature dependent material Seebeck coefficient
and temperature difference. This effect is not connected with a material junction or Joule heating effect.
When the electrical current flows through a material with a non-zero Seebeck coefficient, two additional effects
are observed:
The reversible change in heat content at an interface between dissimilar conductors, called the Peltier
effect, and
Change of heat content within the conductor, called the Thomson effect.
The Seebeck coefficient is defined as [V/K]. See Theory-Peltier/Seebeck Effect for details.
Use the Peltier/Seebeck Effect
1. Activate the modeling of thermoelectric effects by selecting a solid element from the Explorer list.
2. Select MO->Electr Tab->Electric Field Options-Electrostatics option. The Peltier/Seebeck Effect option
appears below the Capacitance Matrix option.
3. Select the Peltier/Seebeck option.
4. Proceed to the VC panel to define the volume conditions for the problem.
370
FLOW
If the flow module has been activated in conjunction with the electric module, Lorentz Forces can be included.
(The interaction of a conductor with the electric/magnetic field, J x B). To activate Lorentz Forces, click on the
Lorentz Force box located in the Flow tab.
When the Electric Module is used with the Flow Module, and the Magnetic Module is not used, you must specify a
constant magnetic field for the Lorentz force.
If the Magnetic Module is activated, the computed magnetic filed is used automatically by CFD-ACE+.
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371

Constant Magnetic Field Specification
HEAT
If you use the Heat Module with the Electric Module, the effects of Joule heating will be simulated for DC
conduction, AC conduction, or transient electric model options.
372
VOLUME CONDITIONS
details. Before volume conditions can be assigned, you must select an entity from the Viewer Window or the VC
Explorer. Before the Piezo tab will appear, you must select the Solid option from the VC Setting Mode Properties
menu.

When you select Properties from the Setting Mode pull down menu, the following properties appear: Flow, Porous
Media, Momentum Resistance, Heat, Species, General, and Stress. The panel options change with each selection.
The Volume Conditions panel contains the following tabs:
Phys
Struct
E/M (Electric/Magnetic)
Piezo (Piezoelectric)
PHYS
The Volume Conditions Phys tab contains the following options:
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373

Constant - enables you to set the density as a constant value in the Rho field.
User Sub(udens) - enables you to create a user subroutine to determine the density. See User
Subroutines-Implementation-User Defined Properties or User Subroutines-User Access Routines-General
Purpose Routines for details.
STRUCT
The Volume Conditions Struct tab enables you to set the following options:
374

Material Type: Linear
Material: Isotropic or Anisotropic
Local X-Axis Vectors: Constant with a11 and a12 values
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375
Young's Modulus: Constant with E1, E2, and E3 values
Shear Modulus: Constant with G12, G13, and G23 values
Poisson's Ratio: Constant with nu12, nu13, and nu23 values
Thermal Expansion Coefficient: Constant with Alpha1, Alpha2, and Alpha3 values
ELECTRIC/MAGNETIC
The Volume Conditions E/M tab enables you to set the following options:
Electrical Conductivity and Electrical Conductivity (Resistivity)
Relative Permittivity
Relative Permeability
Space Charge

Electric Conductivity
The E/M tab Electric Conductivity section enables you to select an evaluation method.
376

Perfect Conductor - This method is only available when you choose Electrostatics in the MO panel (see
Model Options-Electric Tab-Electric Field Options for details) and Solid Properties in the VC panel (see
Volume Conditions for details). This option tells the CFD-ACE-Solver that this domain Electric Field does
not exist and this domain will not be included in the solution to Poissons equation. This is true for both
FVM and BEM problems.
Perfect Insulator - This method is available for Electrostatics only. This method tells the CFD-ACE-Solver
that this domain is a part of Poissons equation solution domain and electric field does exist in this domain
Constant - When this method is selected, the constant value of electrical conductivity must be specified.
Constant Resistivity - When this method is selected, the constant resistivity of material must be specified.
CFD-ACE-Solver calculates the electrical conductivity of material as inverse of resistivity.
Function of Concentration - This option is for fluids and only available when you choose Chemistry in the
PT and MO panel, Buffer Conductivity, and the Media as Liquid Phase. (Select an entity from the Explorer
List. In the MO panel, change the Chemistry Media to Liquid Phase. In the VC Panel/VC Setting Mode, in
the Properties pull-down menu, change the Properties to Fluid. Then click the E/M tab and from the
Electrical Conductivity (Resistivity) menu, select Function of Concentration). This option should be used
for Electro-Chemistry only.
Resistivity Function of T - When this method is selected, the reference temperature, Coefficient, and
resistivity at reference temperature must be specified. The Electric Module, calculates resistivity based on
local temperature using the following relation.

(10-37)
The above option is available if the Heat Transfer Module is activated.
Resistivity Poly T - When this method is selected, specify polynomial coefficients. The Electric Module
calculates resistivity based on following relation.

(10-38)
The above option is available only if you have activated the Heat Transfer Module is activated.
User Sub (uecond) - When you select this method, the solver expects a user subroutine that you have
written. For details on how to write and compile user subroutines, see User Subroutines.
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Relative Permittivity
The E/M tab Electric Conductivity section enables you to select the relative permittivity.

Only the relative permittivity (
r
) of the total electric permittivity (
r
o
) is set in CFD-ACE+. The value used for the
permittivity of free space is
o
= 8.854187 x10
-12
F/m or C
2
/Nm
2
. The relative permittivity defaults to 1.0 for all cells
in the grid.
In the FVM, the cells are blocked so that the electric potential and field are not solved for those cells. It is
important than to set boundary conditions on the faces bounding the group of cells. If fixed potential, or surface
charge mixed boundary conditions are set on a face, one of the two domains the face separates must be an empty
domain.
The Relative Permittivity options are:
Constant - If you select this option, enter a permeability factor in the Relative Permittivity field.
User Sub(upermittivity) - If you select the User Sub (upermittivity) option, the solver expects a user
subroutine upermittivity that you have written. For details on how to write and compile user subroutines,
see User Subroutines.
Relative Permeability
The E/M tab Electric Conductivity section enables you to select the relative permeability. Only the relative
permeability of the total electric permeability is set in CFD-ACE+.

Constant- If you select this option, enter a permeability factor in the Relative Permeability field.
User Sub(urpermeability) - If you select the User Sub (urpermeability) option, the solver expects a user
subroutine urpermeability that you have written. For details on how to write and compile user
subroutines, see User Subroutines.
Space Charge
The Electric/Magnetic Space Charge enables you to select the space charge evaluation method.

Density - The space charge () is specified as a density in units of C/m
3
(i.e., per unit volume). The space
charge defaults to 0.0 for all cells in the grid.
378
Total - The space charge () is specified as a total charge in units of C (i.e., for whole selected volume). The
space charge defaults to 0.0 for all cells in the grid.
PIEZOELECTRIC
The Piezoelectric option is available only if you have chosen MO Panel->Electric Tab->Electric Field Options-
>Piezoelectric. Choose this option only for those solid volumes where piezoelectric equations are to be solved.
Choosing this option displays one of the following panels (2D or 3D), depending on the dimensions of the problem.
Steps for using the panel are described below.

Volume Conditions - Piezoelectric Tab for 2D Model
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379

Volume Conditions - Piezoelectric Tab for 3D Model
Constitutive Forms
From the Constitutive Forms pull-down menu, choose the stress-charge or a strain-charge option:
Stress-charge - with this option, structural stress and the electric flux density are expressed in terms of the strain
and the electric field vector as:

(10-39)

(10-40)
Strain-charge - with this option, strain and electric flux density are expressed in terms of the stress and electric
field:
380

(10-41)

(10-42)
where:
{} = Stress vector = {
11

22

33

23

13

12
}T(N/m2)
{} = Strain vector = {
11

22

33

23

13

12
}
T

{E} = Electric field vector = {E1, E2, E3}T (N/C)
{D} = Electric flux density vector = {D, D, D}T (C/m2)}
[S] = Stiffness matrix (N/m2)
[a
]
= Stress charge piezoelectric coupling matrix (C/m2)
[
] = Stress charge dielectric matrix (F/m)

[C] = Compliance matrix (m2/N)
[a
] = Strain charge piezoelectric coupling matrix (C/N)

[
] = Strain charge dielectric matrix (F/m)

These equations represent the standard structural and electric field constitutive relations, with the addition of the
coupling terms in which an electric field {E} produces a stress {} (or a strain {}), and a strain field {} (or a stress
field {}) produces an electric flux {D}.
Conversion Between Stress Charge and Strain Charge
The stiffness matrix is obtained from information provided in the Struct section of the volume conditions and thus
need not be given here. In this section, for either formulation, you must enter the dielectric matrix and the
piezoelectric coupling matrix.
Inside the code, the calculations are done using the stress-charge formulation. The strain-charge formulation is
input, the stress-charge data is obtained from the following transformation.

(10-43)

(10-44)
Piezoelectric materials are typically anisotropic, in which material properties depend on direction. For anisotropic
materials, a local material coordinate direction for each volume is specified under the Struct property tab. The
dielectric matrix and piezoelectric coupling matrix are expressed in terms of that local coordinate system. If the
material was specified as isotropic, the local system is taken as the global system.
Dielectric Matrix
The dielectric matrix is a diagonal matrix and only the diagonal terms need to be given. It is expressed in terms of
the local coordinate system. If the material was specified as isotropic, the local system is taken as the global
system.
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381
Piezoelectric Coupling Matrix
The piezoelectric coupling matrix is a 6 x 3 matrix in 3D, and is 4 x 2 in 2D. The entries in this matrix must
correspond to the stress (or strain) vector and electric field vector as

(10-45)

(10-46)
for 3D,

(10-47)

(10-48)
and for 2D.
The input box for the piezoelectric coupling matrix contains fields for each entry of the matrix. The subscripts 1 to
6 refer to the stress (or strain) components
11
through
12
as defined in Equation 10-45, and the coordinate axes
X, Y, and Z correspond to the electric field directions 1, 2, and 3, respectively (Equation 10-46).
As an example, consider Equation 10-39, in which the stress vector is written in terms of the strain and the electric
field. Expanding the stress contribution from the electric field (the second term on the RHS) gives:

(10-49)

(10-50)

(10-51)

(10-52)

(10-53)

(10-54)
The piezoelectric coupling matrix is typically sparse, reflecting the physical behavior of the material. As an
example, a typical strain-charge piezoelectric coupling matrix for quartz is:
382

From this matrix, it is seen that the electric field component E1 produces strains
11
,
22
, and
23
, and component E
2

produces strains
13
and
12
. The E
3
component of the electric field vector does not contribute to the strain field.
The input for the piezoelectric coupling matrix for quartz is shown in the following figure:

Piezoelectric Coupling Matrix for Quartz
Another common piezoelectric material is PZT-5A (a lead titanate zirconate ceramic). The strain-charge coupling
matrix for that material is:

For this material, the E3 electric field component produces strains
11
,
22
, and
33
, component E
2
produces strain
23
, and E
1
produces
13
.
Notes
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383
These properties are defined in a local material coordinate system, which must be input relative to the
global system in the VC > Struct panel when the anisotropic material option is chosen. See the Volume
Conditions section of the Stress Module for a description of the anisotropic material axes.
Some references define the piezoelectric coupling matrix as the transpose of the definition used here. In
that case, the matrix size from the reference would be 3x6 (for 3D) or 2x4 (for 2D). When specifying the
matrix values in the GUI, use the transpose of the referenced values.
BOUNDARY CONDITIONS
The Electric Module is fully supported by the Cyclic and Arbitrary Interface boundary conditions. (See Cyclic
Boundary Conditions or Arbitrary Interface Boundary Conditions for details on these types of boundary conditions
and instructions for how to implement them). The Electric Module does not support the Thin Wall boundary
condition feature.
All of the general boundary conditions for the Electric Module are located under the Electric (Electr) tab and can be
reached when the boundary condition setting mode is set to General. The boundary conditions available in the
Electric Module depend upon which Electric Field option is selected in the MO page: Ignore, Surface Charge, Fixed
Potential, Fixed Current, and Dielectric. These boundary conditions are available on all computational boundaries,
regardless of type (Inlet, Outlet, Wall, etc.).
The Electric Boundary Conditions include:
Ignore
Fixed Potential
Surface Charge
Fixed Current
Dielectric
Piezoelectric
IGNORE
The Ignore boundary condition indicates that a set of faces has no electric boundary conditions and is ignored by
the Electric Module. This boundary condition is useful when multi-disciplinary problems are being specified. Use
the Ignore boundary condition to specify no electric boundary condition for a set of faces that may have a
boundary condition for another problem type. This boundary condition does not require any constants to be
specified. This option is available for Interfaces and for BEM on all boundary types.
FIXED POTENTIAL
The Potential (Voltage) boundary condition specifies the electric potential at a cell faces. When you select this
option, enter the desired voltage (in volts) for the specified cell faces.
Voltage can be specified as constant, sinusoidal, UserSub(ubound), or parametric. See User Subroutines and
Control Panel-Boundary Conditions-Parametric for more information on using the UserSub and Parametric options.
384
When using Parametric settings for a CCP electrode the boundary should not be geometrically made of several
segments. Parametric boundary conditions operating under identical electric boundary conditions must be made
of one continuous edge (2D model) or surface (3D models).
The Sinusoid boundary condition applies time varying voltage to the surface in the following form:

When you select this option, enter values for the voltages V
1
and V
0
in volts, the frequency f in Hz, and the phase
shift in degrees.
SURFACE CHARGE
The weighted (by the relative permittivity) electric field normal boundary condition specifies an electric field
normal to a cell faces weighted by the absolute permittivity. When you select this option, the Surface Charge
Density (
s
) field appears. Enter the charge density in V/m.

(10-55)
The default setting is
s
= 0 which is equivalent to zero normal electric field.
Surface charge can also be specified as UserSub(ubound) parametric. See User Subroutines and Control Panel-
Boundary Conditions-Parametric for more information on using the UserSub and Parametric options.
FIXED CURRENT
You can specify current charge as UserSub(ubound) parametric. See User Subroutines and Control Panel-Boundary
Conditions-Parametric for more information on using the UserSub and Parametric options.
This option is available only for DC Conduction Model option of the Electric Module. The current density must be
specified in units of Amp/m2. This is a normal to the boundary face.

(10-56)
DIELECTRIC
When the Dielectric option is selected, faces where the voltage value is desired but the potential or its gradient is
not known are included in the calculation. CFD-ACE+ automatically computes a surface charge for these
boundaries. This option is valid for only CCP Plasma or the BEM solver (only at interfaces).
A dielectric boundary condition is much like a conjugate interface in heat transfer. It is simply a flux balance at the
interface. The equation would be:

(10-57)
where

= permittivity of free space

= relative permittivity of cell 1 (east side cell)

= relative permittivity of cell 2 (west side cell)

= electric potential for cell 1
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385

= electric potential for cell 2
The normal would be the normal to the conjugate interface.
PIEZOELECTRIC
The only boundary conditions supported for piezoelectric analysis are zero gradient and specified (fixed) potential.
The fixed potential value may be specified as constant, sinusoidal, parametric, or through a user subroutine.
COUPLING TO OTHER MODULES
The Electric Module is coupled to the Heat Transfer, Magnetic, Stress, and Free Surface (VOF) Modules. For the
Stress and VOF Modules the coupling is automatic. To couple the influence of the magnetic field on the electric
field, you must activate the src current (conduction) option under the MO/Magnet tab.
For the Stress Module, coupling is automatic when using Stress or an Implicit Pressure boundary condition with the
electrostatic option of the Electric Module. If an electrostatic force exists at the boundary, it is automatically fed to
the Stress Module.
Joule heating is automatically included when the electric module is coupled with the Heat Transfer Module and the
DC conduction, ac conduction, or transient option is specified. See Model Options.
INITIAL CONDITIONS
details.
The Initial Conditions can be specified as constant values or read from a previously run solution file. If constant
values are specified, you must provide initial values required by the Electric Module. The values can be found
under the Electric (Electr) tab and the only the initial electric potential needs to be specified.
SOLVER CONTROL
Click the Solver Control [SC] tab to see the Solver Control Panel. See Control Panel-Solver Control for details. The
Solver Control panel provides access to the settings that control the numerical aspects of the CFD-ACE-Solver.

The Solver Control section includes:
Iter
Spatial
Solvers
Relax
386
Limits
Adv
ITER
The Solver Control Iterations tab enables you to set Maximum Iterations, Convergence Criteria, and Minimum
Residual. For details on these fields, see User Manual-Control Panel-Solver Controls-Iterations.

Solver Control - Iteration Tab
SPATIAL
The Solver Control Spatial tab enables you to view the type of spatial differencing being used by CFD-ACE+.

Solver Control - Spatial Tab
SOLVERS
The Solver Control Solvers tab enables you to select the linear equation solver to be used for each set of equations.
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387

Solver Control - Solvers Tab
Activating the Electric Module enables you to set the electric potential equation. The default linear equation solver
is the conjugate gradient squared + preconditioning (CGS+Pre) solver with 50 sweeps and a convergence criteria of
0.0001. See Control Panel-Solver Selection for more information on the different linear equation solvers available.
Also see Numerical Methods-Linear Equation Solvers for numerical details of the linear equation solvers.
For BEM problems, CFD-ACE-Solver uses GMRES solver. Residue is the desired residue reduction factor for the
electric potential. The residue is normalized to one at the beginning of the calculation. The calculation stops when
either the desired electric potential residue is achieved or the maximum iterations is exceeded. The default value is
1.0 x10
-4
.
The matrix-less Gmres method is used to solve the equation systems iteratively. A diagonal precondition is used
everywhere except on the interfaces, which uses a 2x2 submatrix precondition. The Gmres Restart Steps
parameter controls the number of sweeps within the linear solver for each iteration. The default value is 10.
RELAX
The Solver Control Relax tab enables you to select the amount of under-relaxation to be applied for each of the
dependent (solved) and auxiliary variables used for the electric equations.

Solver Control - Relax Tab
Activating the Electric Module enables you to set the electric potential dependent variable. See Under Relaxation
Parameters for details on the mechanics of setting the under relaxation values. See Solution Methods-Under
Relaxation for numerical details of how under relaxation is applied.
388
The electric potential equation uses an inertial under relaxation scheme and the default value is 0.0001. Increasing
this value applies more under relaxation and therefore adds stability to the solution at the cost of slower
convergence.
LIMITS
The Solver Control Limits tab enables you to set the minimum and maximum allowed variable values. CFD-ACE+
will ensure that the value of any given variable will always remain within these limits by clamping the value.
Activating the Electric Module enables you to set limits for the electric potential variable. See Control Panel-
Variable Limits for details on how limits are applied.

Solver Control - Limits Tab
ADV
The Solver Control Advanced tab appears when you select the Boundary Element Method in the Model Options
Electric tab.
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Advanced tab in the Solver Control Panel in Electric Module Settings (for BEM Solver) Mode
OUTPUT
There are no settings under the Output tab that affect the Electric Module. See Control Panel-Output Options for
details about the available output settings. The Output section includes Graphical Output and Summary Output.
GRAPHICAL OUTPUT
Under the Graphics tab, you can select the variables to output to the graphics file (modelname.DTF). These
variables will then be available for viewing and analysis in CFD-VIEW. Activating the Electric Module provides
output of the variables listed below:
Electric Module Graphical Output
Variable Units
Electrical Conductivity
-1
m
-1

Relative Permeability -
Relative Permittivity -
Electric Field N/C
Surface Charge C/m
2

Electric Virtual Force Vector N/m
3

Electrostatic Pressure Force N/m
2

390
Electric Potential J/C
Conduction Current Density A/m
2

SUMMARY OUTPUT
Under the Summaries tab, select the summary information to be written to the main ASCII text output file
(modelname.out). Activating the Electric Module gives the option of outputting the Electric Flux Summary for
conduction problems, and writing the current summary to the main output file. See the Control Panel-Summary
Output for details on the general summary output options, including boundary integral output, diagnostics output,
and monitor point output.
POST PROCESSING
CFD-VIEW can post-process the solutions. When the Electric Module is invoked, the electric potential field is
usually of interest. The electric potential field can be visualized with surface contours and analyzed through the
use of point and line probes. complete list of post processing variables available as a result of using the Electric
Module is shown in the table.
efieldx Electric Field, x-component N/C
efieldxi Electric Field, imaginary x-component N/C
efieldy Electric Field, y-component N/C
efieldyi Electric Field, imaginary y-component N/C
efieldz Electric Field, z-component N/C
efieldzi Electric Field, imaginary z-component N/C
el_epsr Dielectric constant or relative permittivity -
el_pot Electric Potential Volt
epsr_x_En Weighted electric field normal N/C
Jcx_i
Conduction current density, imaginary x-
component
A/m
2

Jcx_r
Conduction current density, real x-
A/m
2

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391
component
Jcy_i
Conduction current density, imaginary y-
component
A/m
2

Jcy_r
Conduction current density, real y-
component
A/m
2

Jcz_i
Conduction current density, imaginary z-
component
A/m
2

Jcz_r Conduction current density, real z-component A/m
2

mu_r Relative Permeability -
pestat Electrostatic pressure N/m
2

Qsurf Surface charge density C/m
2

Qvol Volume Charge density C/m
3

sig_i Imaginary part of conductivity
-1
m
-1

sig_r Real part of conductivity
-1
m
-1

vfx_estat Virtual electric force, x-component N/m
3

vfy_estat Virtual electric force, y-component N/m
3

vfz_estat Virtual electric force, z-component N/m
3

Symbol Definitions
The following are commonly used symbols, definitions, and units. A bold symbol denotes a vector quantity.
Symbol Definition Unit

electric permittivity C
2
/Nm
2

r

electric relative permittivity
(dielectric constant)
-
392
o

electric permittivity of free
space (8.854187 x10
-12
)
C
2
/Nm
2

electric potential J/C

electric potential phasor
(complex number)
J/C

space charge density C/m
3

resistivity m
s

surface charge density C/m
2

electric conductivity
-1
m
-1

radian frequency (2f) rad/s
A
magnetic vector potential N/A
D
displacement flux density
vector
C/m
2

E
electric field vector N/C
J
total current density vector A/m
2

J
c

conduction current density
vector
A/m
2

Q
total charge C
f
frequency 1/s
j
imaginary number often
viewed as
-

References
Bachtold, Martin. "Efficient 3D computation of Electrostatic Fields and Forces in Microsystems." Diss. Swiss Federal
Institute of Technology Zurich. 1997.
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393
Vg, I. and Gyimesi, M. Electromagnetic Fields. Akadmiai Kiad, Budapest. 1998. pp. 60-63.

394
Appendix A Post-Processing Variables by
Module
Biochemistry Module
D_AnalyteName Diffusivity m
2
/s
Surfcon_AnalyteName Surface Concentration moles/m
2

AnalyteName Analyte Concentration M
Irrcon_AnalyteName Irreversible Analyte Concentration M
Reaction_Rate Generation Rate of Product/consumption
Rate of Substrate
moles/m>
2
/sec
Wall_conc_AnalyteName Wall concentration M
Cavitation Module
MassFr Mass fraction
Total_Volume_Fraction Total volume fraction
Vapor_Volume_Fraction Vapor volume fraction
Chemistry Module
Nox_Rate Nox production rate
Progress Progress Variable
React_Rate Reaction Rate
Species name Species Mass fraction
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395
Electric Module
efieldx Electric Field, x-component N/C
efieldxi Electric Field, imaginary x-component N/C
efieldy Electric Field, y-component N/C
efieldyi Electric Field, imaginary y-component N/C
efieldzi Electric Field, imaginary z-component N/C
el_epsr Dielectric constant or relative permittivity -
el_pot Electric Potential Volt
epsr_x_En Weighted electric field normal N/C
Jcx_i Conduction current density, imaginary x-
component
A/m
2

Jcx_r Conduction current density, real x-component A/m
2

Jcy_i Conduction current density, imaginary y-
component
A/m
2

Jcy_r Conduction current density, real y-component A/m
2

Jcz_i Conduction current density, imaginary z-
component
A/m
2

Jcz_r Conduction current density, real z-component A/m
2

mu_r Relative Permeability -
pestat Electrostatic pressure N/m
2

Qsurf Surface charge density C/m
2

Qvol Volume Charge density C/m
3

396
sig_i Imaginary part of conductivity
-1
m
-1

sig_r Real part of conductivity
-1
m
-1

vfx_estat Virtual electric force, x-component N/m
3

vfy_estat Virtual electric force, y-component N/m
3

vfz_estat Virtual electric force, z-component N/m
3

Flow Module
Mach Mach Number -
2

2

RHO Density Kg/m
3

STRAIN_RATE Strain 1/s
Stream_Function Stream Function Kg/m
3

U, V, W X-direction Velocity, Y-direction velocity, Z-
direction Velocity
m/s
U_absolute,
V_absolute,
W_absolute
CFL_Number CFL Number* -
WallViscousStress_X,
WallViscousStress_Y,
WallViscousStress_Z
Wall Viscous Stress N/m
2

WallViscousStressMagnitude Wall Viscous Stress Magnitude N/m2
Modules
397
WallShearStress_X,
WallShearStress_Y,
WallShearStress_Z
Wall Shear Stress N/m2
WallShearStressMagnitude Wall Shear Stress Magnitude N/m2
SkinFrictionCoefficient Skin Friction Coefficient -
PressureCoefficient Pressure Coefficient -
Vorticity Vorticity Criteria 1/s
Vis Effective Viscosity kg/m/s
RESIDUAL_U X-Direction Velocity Residual
kg-
m/s
2

RESIDUAL_V Y-Direction Velocity Residual
kg-
m/s
2

RESIDUAL_W Z-Direction Velocity Residual
kg-
m/s
2

Heat Module
COND Conductivity W/m-K
CONDY Y-direction Conductivity W/m-K
CONDZ Z-direction Conductivity W/m-K
CP Specific Heat J/kg-K
H0 Total Enthalpy m
2
/s
2

T Temperature K
398
T_TOT Total Temperature K
Wall_Heat_Flux Wall heat Flux W/m
2

Wall_Rad_Flux Wall radiative flux W/m
2

Magnetic Module
Ax_r Magnetic Vector Potential Real x Component Wb/m
Ax_i Magnetic Vector Potential Imaginary x Component Wb/m
Ay_r Magnetic Vector Potential Real y Component Wb/m
Ay_i Magnetic Vector Potential Imaginary y Component Wb/m
Az_r Magnetic Vector Potential Real z Component Wb/m
Az_i Magnetic Vector Potential Imaginary z Component Wb/m
J_eddy Eddy current A/m
2

Power_dissipation Power dissipation W/m
3

Ex_i RF electric field, imaginary-x component N/C
Ey_i RF electric field, imaginary-y component N/C
Ez_i RF electric field, imaginary-z component N/C
|E|rf Magnitude of rf electric field N/C
Bx_r Magnetic field real-x component N/A-M
By_r Magnetic field real-y component N/A-M
Bz_r Magnetic field real-z component N/A-M
Bx_i Magnetic field imaginary-x component N/A-M
By_i Magnetic field imaginary-y component N/A-M
Bz_i Magnetic field imaginary-z component N/A-M
Modules
399
vfx_mag Virtual magnetic force, x-component N
vfy_mag Virtual magnetic force, y-component N
vfz_mag Virtual magnetic force, z-component N
fx_mag Magnetic force, x-component N
fy_mag Magnetic force, y-component N
fz_mag Magnetic force, z-component N
Plasma Module
Te Electron temperature eV
Ne Electron number density 1/m
3

nu Collision frequency s
-1

Jx_Ne Current density, x-component A/m
2

Jy_Ne Current density, y-component A/m
2

Jz_Ne Current density, z-component A/m
2

Ne_avg Average Electron number density m
-3

Te_avg Average electron temperature eV
Pwr_avg Average power W/m
3

Mob_e Electron mobility m
2
/(V-s)
dep_avg Deposition rate kg/m
2
s
Power Power W/m
3

E_x x component of ambipolar field V/m
E_y y component of ambipolar field V/m
E_z z component of ambipolar field V/m
400
Scalar Module
D_ScalarName Scalar Diffusion Coefficient kg/m-s
ScalarName Scalar Name -
Spray Module
spr_src_u u-momentum source term kg m/s
2

spr_src_v v-momentum source term kg m/s
2

spr_src_w w-momentum source term kg m/s
2

spr_src_h enthalpy source term J/s
spr_src_m mass source term kg/s
spr_volfrac spray volume fraction -
spr_dist particle concentration particles/m
3

Stress Module
TauMax Maximum shears stress N/m
2

Sigmazz Cartesian stress component
zz
N/m
2

VonMises VonMises Stress N/m
2

Sigmaxx Cartesian stress component
xx
N/m
2

Sigmaxy Cartesian stress component
xy
N/m
2

Sigmaxz Cartesian stress component
xz
N/m
2

strainxx Cartesian strain component
xx
-
strainyy Cartesian strain component
yy
-
strainzz Cartesian strain component
zz
-
Modules
401
strainxy Cartesian strain component
xy
-
strainxz Cartesian strain component
xz
-
strainyz Cartesian strain component
yz
-
EpsMax Maximum principal strain -
EpsMin Minimum principal strain -
Shearmax Maximum shear strain -
ShearMin Minimum shear strain -
Fx x-direction reaction force N
Fy y-direction reaction force N
Fz z-direction reaction force N
Turbulance Module
D
Dissipation Rate(- model)
Specific rate of dissipation (- model)
m
2
/s
3

s
-1

K Kinetic energy m
2
/s
2

VIS_T Turbulent Viscosity kg/m-s
YPLUS Yplus values -
Rg Grid Parameter -
K_length Kolmogorov length scale m
K_time Kolmogorov time scale s
K_velocity Kolmogorov velocity scale m/s
Two-Fluid Module
402
U2 X-direction velocity of 2nd fluid m/s
V2 Y-direction velocity of 2nd fluid m/s
W2 Z-direction velocity of 2nd fluid m/s
RHO2 Density of 2nd fluid kg/m
3

H2 Enthalpy of 2nd fluid kg-m
2
/s
2

Visc2 Viscosity of 2nd fluid kg/m-s
T2 Temperature of 2nd fluid K
Alpha Volume fraction of 2nd fluid -
Stream2 Stream Function of 2nd fluid -
VOF Module
LiqVOF Volume fraction of 2nd fluid -
VOFOld Volume fraction at previous time step -
Rho_1 Density of fluid 1 kg/m
3

Rho_2 Density of 2nd fluid kg/m
3

curvtur curvature m
-1

Modules
403
404
Appendix B Post-processing Engineering
Quantities by Module
FLOW
Pressure Coefficient
Description Surface local pressure coefficient
Post-processing variable name PressureCoefficient
Unit None
Equation

Wall Viscous Stress
Description Surface local wall viscous stress
Post-processing variable name WallViscousStress_X/Y/Z and WallViscousStressMagnitude
Unit N/m
2

Equation

where:
viscous
is the local wall viscous stress vector
I is the identity tensor
n is the local outward-pointing surface normal unit vector
Wall Shear Stress
Description
Surface local wall viscous shear stress, i.e. component of wall
viscous stress vector tangential to the surface.
Post-processing variable names WallShearStress_X/Y/Z and WallShearStressMagnitude
Unit N/m
2

Equation

Modules
405
where:
shear
is the local wall viscous shear stress vector
n is the local outward-pointing surface normal unit vector
Skin Friction Coefficient
Description Surface local skin friction coefficient
Post-processing variable names SkinFrictionCoefficient
Unit None
Equation

where:
is the local fluid density
HEAT
Heat Transfer Coefficient
Description Surface local heat transfer coefficient
Post-processing variable names HeatTransferCoefficient
Unit W/(m
2
K)
Equation

where:
q
w
is the local wall heat flux
T
w
is the local wall temperature
T is either a fixed user-defined value (T
ref
), or the local fluid temperature (i.e. the temperature on the first
cell at the wall)
Nusselt Number
Description Surface local Nusselt number
Post-processing variable names NusseltNumber
Unit None
406
Equation

Prandtl Number
Description Volume local Prandtl number
Post-processing variable names PrandtlNumber
Unit None
Equation

407

Manual For CFD-ACE Software v2014

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Manual For CFD-ACE Software v2014

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CFD-ACE+ V2014.

= the infinite shear rate viscosity

= 0.035 (default) {the limiting (Newtonian) viscosity}

= temperature of the radiation source or sink

is the turbulent Prandtl number for

is a user-defined source term. The model constants C

have been chosen to ensure that the

is no longer constant: in the RKE model, it becomes a field

as formulated above can be shown to recover the

= 1, below which the rate of

are adjustable coefficients determined dynamically using the information from a

is the volumetric source term.

is known as the initial stress matrix or geometric matrix.

] = Stress charge dielectric matrix (F/m)

] = Strain charge piezoelectric coupling matrix (C/N)

] = Strain charge dielectric matrix (F/m)

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