8/3/2017

Introduction to Mathematical Methods

in Chemical Engineering

BITS Pilani
Pilani Campus
Pratik N Sheth
Department of Chemical Engineering

Lecture Contents

Introduction
Importance
Application
Simulation
Content
Handout Discussion

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

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BITS Pilani
Pilani Campus

Introduction

Introduction

Role of Mathematical Methods

It is considered as a tool to solve different kinds of mathematical equations,
which are basically representing the physical system.
In this modern era, digital computers are being used to analyse the system
behaviour extensively.
Generally, student use various software packages as Black boxes blindly
W ithout understanding the concepts underlying in solving the equations
A thorough understanding of various analytical concepts is vital

Modelling and Simulation

Modelling is the abstract representation of a physical system by equations
Fundamental laws of physics
Conservation of Mass, Energy and Momentum
Physical or Chemical Equilibrium
Simulation entails solving the modelling equations analytically or numerically
Analytical Methods
Numerical Methods

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Introduction

Scope of the course:

Mathematical methods play a key role in understanding the concepts and
analyze the chemical processes.
The detailed understanding on how to apply different kinds of
mathematical methods for various theories related to transport
phenomena, reaction engineering and process control is essential.
Analytical and Numerical, both approaches are required to be understood
to solve any set of equations which may represent any process model of
chemical engineering.
The present course aims to help the student to learn, different
mathematical technique to solve and analyze different classes of
problems.

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Introduction

Objectives
Develop familiarity with mathematical modeling based on equation of
change of mass, momentum and energy
Develop the mathematical model for various chemical engineering
applications
Understand the fundamentals of functional analysis
Apply numerical methods to solve various models based on set of
equations
Linear algebraic equations,
Ordinary differential equations (ODE),
Partial differential equations (PDE)
Evaluate the applicability of particular finite difference scheme for
solving PDE using stability criterions
Develop the code using c/MATLAB based on the algorithms of a
particular numerical method to solve the real time applications related to
chemical engineering
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Level of Modeling

Macroscopic level
Microscopic level
Molecular level

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Macroscopic Level

Change in Mass, momentum, energy, and angular

momentum in the system
because of Introduction and removal of these entities via the entering and
leaving streams

Examples

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Microscopic level

Examination of what is happening to the fluid mixture in

a small region within the equipment
The aim here is to get information about
velocity, temperature, pressure, and concentration profiles within the system.

A set of equations called the "equations of change,"

which describe how the mass, momentum, energy, and angular momentum
change within this small region are used

Examples

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Molecular Level

Fundamental understanding of the mechanisms of

mass, momentum, energy, and angular momentum transport in terms of
molecular structure and intermolecular forces.

Generally this is the realm of the theoretical physicist or

physical chemist,
but occasionally engineers and applied scientists have to get involved at this
level.

This is particularly true if the processes being studied

involve complex molecules, extreme ranges of temperature and pressure, or
chemically reacting systems.

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani C ampus

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BITS Pilani
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Content : Handout Discussion

Handout

Course No. : CHE G523

Course Title : Mathematical Methods in
Chemical Engineering
Instructor-in-Charge : PRATIK N SHETH
Course Description
An introduction to mathematical modeling and simulation,
Fundamentals of functional analysis,
Linear algebraic equations and related numerical schemes,
ODEs IVP and related numerical schemes,
Partial differential equations and related numerical schemes,
Optimization and related numerical schemes,
Application of the above principles for solving problems in Chemical Engineering,
Role of computer programming and packages in problem solving

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

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Handout

Text Books
S. Pushpavanam, Mathematical Methods in Chemical Engineering,
Prentice-Hall-India, New Delhi, 1998.
Santosh K Gupta, Numerical Methods for Engineers, 2nd/3rd Edition, New
Age International Publishers, New Delhi, 2010
Reference Books
P S Ghoshdastidar, Computer Simulation of Flow and Heat Transfer,
Tata McGraw-Hill Publishing Company Limited, New Delhi, 1998.
Bird, Stewart and Lightfoot, Transport Phenomena, John Wiley & Sons,
2002, 2nd edition

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Handout

Course Plan
Module Number and Lecture session Referen Learning
Title ce Outcomes

1. Model Development for L1.1.Introduction to modeling T1:1.1 Develop

chemical engineering for various chemical R3:0.1 mathematical
applications engineering applications 0.2 models for
chemical
L 1.2. Introduction to R2:3.1- engineering
equations of change of mass 3.2,11.1, processes/operatio
momentum and energy and 19.1 ns
development of model
Analyze the
L-1.3 Introduction to type of T1: 1.2 -
model in terms of
equations and degree of 1.3
the type of
freedom analysis
equations
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Handout
2. L2.1 Vector and Vector Spaces T1:2.1- Conceptualize the vector
Fundamentals 2.3 spaces, functions across

of functional L2.2 Linear Dependence and T1:2.4.1 vectors, operator and

analysis and Dimensions and their -2.4.4 transformations
its applications applications Apply the concepts of
L2.3 Basis Ortho- T1:2.4.5 linear dependence to
normalization 2.5 examine and identify the
L2.4 Applications of functional T1:2.1- independent set of
Analysis 2.5 equations
L2.5Matrices: Determinant, T1:3.1.1
Determine the Eigen
Rank and other properties -3.1.2
values and Eigen vectors
L2.6 Matrices: Eigen values T1:3.2
to solve the linear
and Eigen vectors
algebraic equations
L2.7 solution of Linear T1:4.1
Algebraic equations
Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Handout
3. Ordinary Differential L3.1Analytical Scheme to T1:4.2 Apply
Equations Initial Value solve first order system of analytical/numerical
Problem : Analytical & homogeneous ODE method to solve first
Numerical schemes L3.2 Analytical Scheme to T1:4.3 order system of
solve first order system of homogeneous/non
non homogeneous ODE homogeneous ODEs
such as concentration
L3.3Application of analytical T1: 4.4-4.5
and temperature
method of solution to solve
profile development in
first order system of
CSTR, temperature
homogeneous and non
variation in a double
homogeneous ODEs
pipe heat exchanger,
L3.4 Overview of numerical T2: 5.1-5.12
etc.
schemes to solve first order
system of homogeneous and
non homogeneous ODEs

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Handout
4. Ordinary L4.1 Methods of Discretization, T2:6.1-6.2 Apply the finite
Differential Introduction to Finite Differences R1:3.1-3.5 difference method for
Equations L4.2 Solution of ODE BVP using T2:6.2 converting the ODE into
a set of algebraic
Boundary finite difference method R1:4.7.1-
equations
Value L4.3 Example problem: 1D steady state 4.7.11
Solve resulting set of
Problem : heat conduction
algebraic equation using
Numerical L4.4 Solution of ODE BVP using T2:6.3
various methods such as
schemes orthogonal collocation method Gauss Seidel, Gaussian
L4.5 Example problem Isothermal elimination, tri-diagonal
tubular reactor with axial mixing matrix algorithm
L4.6 Solution of ODE BVP using T2: 6.6 (TDMA) methods
Shooting method Develop code using
L4.7 Example problem Isothermal MATLAB/c to solve the
tubular reactor with axial mixing ODE-BVP problem and
carry out parametric
L4.8 Code development using study
MATLAB/c software packages

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Handout
5 Partial L5.1 Classification of PDE, T1:5.1- Apply the finite difference
differential boundary conditions, 5.2 method for converting the
equations introduction to finite T2:7.1 P:DE into a set of algebraic
(PDE) and difference method for PDE R1:2.1- equations
numerical 2.7
schemes to L5.2 Solution of elliptic PDE R1:4.8.1- Solve resulting set of algebraic
solve elliptic by finite difference method: 4.8.7, 4.9 equation using various
and parabolic L5.3 Example Problem: methods such as Gauss Seidel,
equations Gauss siedel and Gaussian Gaussian elimination, tri-
Elimination method for 2D diagonal matrix algorithm
steady state heat conduction (TDMA) methods
problem Develop code using
L5.4 Example Problem: line MATLAB/c to solve the PDE-
by line method for 2D steady Elliptic equation problem and
state heat conduction problem carry out parametric study

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Handout
L5.5 Example Problem:2D steady state heat R1: 4.24.1- Apply
5 Partial
conduction in cylindrical geometry 4.24.2 suitable
differential
L5.6 Example Problem:3D steady state heat R1:4.25 finite
equations
conduction in spherical geometry difference
(PDE) and
L5.7 Solution of parabolic PDE by finite method
numerical difference method (explicit, implicit and semi
schemes to and
implicit method): 1D unsteady state heat
solve develop
conduction
elliptic and L5.8 Stability Analysis for explicit, implicit an
parabolic and semi implicit methods for solving 1D/ algorithm
equations 2D/3D transient heat conduction equations to solve
L5.9 Example Problem: unsteady state heat T2:7.2 the
conduction in cylindrical and spherical R1: 4.24.1- parabolic
geometries 4.24.2 R1:4.25 PDE
L5.10 Treatment of nonlinearities in heat R1:4.27-4.28 equation
conduction and irregular geometry

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Handout
6. Partial L6.1 Solution of steady state 1D Apply R1:6.1-
differential convection diffusion heat transfer 6.2
suitable finite
problem
equations R1:6.3
difference
L6.2 Solution of transient 1D
(PDE) and convection diffusion heat transfer method and
numerical problem develop an
schemes to L6.3 Solution of transient 2D R1:6.4 algorithm to
convection diffusion heat transfer
solve solve the
problem
convection- L6.4 Computation of thermal boundary R1:6.5-
convection
diffusion layer flows: Explicit Method 6.6 diffusion
heat transfer PDE
equations L6.5 Computation of thermal boundary R1:6.5- equations
layer flows: Implicit Method 6.6

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Handout
7. Partial L7.1 Stream Function R1:5.3- Apply suitable
differential Vorticity method to solve 5.4 finite difference
method and
equations the 2 D Navier-Stokes Eqn R2:4.2
develop an
(PDE) and L7.2 General Solution R1: 5.5 algorithm to
numerical Algorithm for Stream solve the
schemes to Function Vorticity method convection
solve L7.3 Example Problem : R1: 5.6 diffusion PDE
equations of
convection- Creeping flow
incompressible
diffusion L7.4 Example Problem: R1:5.7 fluid flow
equations of Inviscid flow
incompressible L7.5Determination of R1:5.8
fluid flow Pressure for viscous flow
Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Handout

Evaluation Schedule
Component Duration Weightage Date & Time Remarks
Mid Semester Test 90 min 25 CB

Assignments 15 To be Take home type/

(4 No.) announced in During regular
the class class hours (OB)
Projects (2 No.) 25 Based on
(10+15) C/MATLAB
programming
Comprehensive 3 hours 35 CB+OB
Exam.

Chamber Consultation Hour

Room no: 6020-M; Timing: 4:00 to 5:00 pm on Friday
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Expected Outcome

After completing this course the students will be able to

Develop the model for various chemical engineering systems
Solve the set of linear algebraic equations using appropriate numerical methods
Solve the ODE IVP problem using eigen vector method
Solve the ODE-BVP problem using finite difference method/orthogonal
collocation method/shooting method
Solve the elliptic/parabolic PDE equations using finite difference method and
select stable discretization scheme and develop algorithm
Develop the computer program for any of the above mentioned systems of
equations
Develop the algorithm for solving the convection diffusion problem for heat
transfer and fluid flow problems

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

End

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