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 Computational Techniques for
Process Simulation and Analysis
Using MATLAB®
 Computational Techniques for
Process Simulation and Analysis
Using MATLAB®

Niket S. Kaisare
MATLAB ® is a trademark of The MathWorks, Inc. and is used with permission. The MathWorks does not warrant the accuracy
of the text or exercises in this book. This book’s use or discussion of MATLAB ® software or related products does not constitute
endorsement or sponsorship by The MathWorks of a particular pedagogical approach or particular use of the MATLAB ® software.

CRC Press
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To Pradnya for her unending love, patience, and support
and
To my parents, Komal and Satish Kaisare
Contents

Preface, xix
Author, xxiii

Chapter 1   ◾    Introduction 1

1.1 OVERVIEW 1
1.1.1 A General Model 1
1.1.2 A Process Example 2
1.1.3 Analysis of Dynamical Systems 3
1.2 STRUCTURE OF A MATLAB® CODE 3
1.2.1 Writing Our First MATLAB® Script 5
1.2.2 MATLAB Functions
® 7
1.2.3 Using Array Operations in MATLAB ® 9
1.2.4 Loops and Execution Control 10
1.2.5 Section Recap 11
1.3 APPROXIMATIONS AND ERRORS IN NUMERICAL METHODS 12
1.3.1 Machine Precision 12
1.3.2 Round-Off Error 14
1.3.3 Taylor’s Series and Truncation Error 15
1.3.4 Trade-Off between Truncation and Round-Off Errors 18
1.4 ERROR ANALYSIS 20
1.4.1 Convergence and Stability 20
1.4.2 Global Truncation Error 21
1.5 OUTLOOK 23

vii
viii   ◾    Contents

Section I  Dynamic Simulations and Linear Analysis

Chapter 2   ◾    Linear Algebra 27

2.1 INTRODUCTION 27
2.1.1 Solving a System of Linear Equations 27
2.1.2 Overview 28
2.2 VECTOR SPACES 30
2.2.1 Definition and Properties 30
2.2.2 Span, Linear Independence, and Subspaces 32
2.2.3 Basis and Coordinate Transformation 34
2.2.3.1 Change of Basis 34
2.2.4 Null (Kernel) and Image Spaces of a Matrix 35
2.2.4.1 Matrix as Linear Operator 35
2.2.4.2 Null and Image Spaces in MATLAB ® 39
2.3 SINGULAR VALUE DECOMPOSITION 41
2.3.1 Orthonormal Vectors 41
2.3.2 Singular Value Decomposition 42
2.3.3 Condition Number 47
2.3.3.1 Singular Values, Rank, and Condition Number 47
2.3.3.2 Sensitivity of Solutions to Linear Equations 47
2.3.4 Directionality 51
2.4 EIGENVALUES AND EIGENVECTORS 54
2.4.1 Orientation for This Section 54
2.4.2 Brief Recap of Definitions 54
2.4.3 Eigenvalue Decomposition 56
2.4.4 Applications 58
2.4.4.1 Similarity Transform 62
2.4.4.2 Linear Differential Equations 63
2.4.4.3 Linear Difference Equations 64
2.5 EPILOGUE 65
EXERCISES 67

Chapter 3   ◾    Ordinary Differential Equations: Explicit Methods 69

3.1 GENERAL SETUP 69
3.1.1 Some Examples 69
3.1.2 Geometric Interpretation 72
 Contents   ◾    ix

3.1.3 Euler’s Explicit Method 74

3.1.4 Euler’s Implicit Method 76
3.1.5 Stability and Step-Size 78
3.1.5.1 Stability of Euler’s Explicit Method 78
3.1.5.2 Error and Stability of Euler’s Implicit Method 79
3.1.6 Multivariable ODE 80
3.1.6.1 Nonlinear Case 81
3.2 SECOND-ORDER METHODS: A JOURNEY THROUGH THE WOODS 82
3.2.1 Some History 82
3.2.2 Runge-Kutta (RK-2) Methods 83
3.2.2.1 Derivation for RK-2 Methods 83
3.2.2.2 Heun’s Method 84
3.2.2.3 Other RK-2 Methods 86
3.2.3 Step-Size Halving: Error Estimate for RK-2 87
3.2.4 Richardson’s Extrapolation 89
3.2.5 Other Second-Order Methods (*) 91
3.2.5.1 Trapezoidal Rule: An Implicit Second-Order Method 91
3.2.5.2 Second-Order Adams-Bashforth Methods 92
3.2.5.3 Predictor-Corrector Methods 92
3.2.5.4 Backward Differentiation Formulae 93
3.3 HIGHER-ORDER RUNGE-KUTTA METHODS 93
3.3.1 Explicit Runge-Kutta Methods: Generalization 93
3.3.2 Error Estimation and Embedded RK Methods 97
3.3.2.1 MATLAB® Solver ode23 100
3.3.3 The Workhorse: Fourth-Order Runge-Kutta 101
3.3.3.1 Classical RK-4 Method(s) 102
3.3.3.2 Kutta’s 3/8th Rule RK-4 Method 103
3.4 MATLAB® ODE45 SOLVER: OPTIONS AND PARAMETERIZATION 103
3.5 CASE STUDIES AND EXAMPLES 105
3.5.1 An Ideal PFR 106
3.5.1.1 Simulation of PFR as ODE-IVP 106
3.5.1.2 Numerical Integration for PFR Design 108
3.5.1.3 Comparison of ODE-IVP with Integration 110
3.5.2 Multiple Steady States: Nonisothermal CSTR 111
3.5.2.1 Model and Problem Setup 111
x   ◾    Contents

3.5.2.2 Simulation of Transient CSTR 113

3.5.2.3 Step Change in Inlet Temperature 115
3.5.3 Hybrid System: Two-Tank with Heater 116
3.5.4 Chemostat: Preview into “Stiff ” System 120
3.6 EPILOGUE 125
EXERCISES 125

Chapter 4   ◾    Partial Differential Equations in Time 127

4.1 GENERAL SETUP 127
4.1.1 Classification of PDEs 128
4.1.2 Brief History of Second-Order PDEs 128
4.1.3 Classification of Second-Order PDEs and Practical Implications 129
4.1.3.1 Elliptic PDE 129
4.1.3.2 Hyperbolic PDE 130
4.1.3.3 First-Order Hyperbolic PDEs 131
4.1.3.4 Parabolic PDE 132
4.1.4 Initial and Boundary Conditions 132
4.2 A BRIEF OVERVIEW OF NUMERICAL METHODS 133
4.2.1 Finite Difference 133
4.2.2 Method of Lines 134
4.2.3 Finite Volume Methods 134
4.2.4 Finite Element Methods 135
4.3 HYPERBOLIC PDE: CONVECTIVE SYSTEMS 135
4.3.1 Finite Differences in Space and Time 136
4.3.1.1 Upwind Difference in Space 136
4.3.1.2 Forward in Time Central in Space (FTCS) Differencing 138
4.3.1.3 Lax-Friedrichs Scheme 139
4.3.1.4 Higher-Order Methods 139
4.3.2 Crank-Nicolson: Second-Order Implicit Method 140
4.3.2.1 Preview of Numerical Solution 141
4.3.3 Solution Using Method of Lines 141
4.3.3.1 MoL with Central Difference in Space 142
4.3.3.2 MoL with Upwind Difference in Space 145
4.3.4 Numerical Diffusion 149
 Contents   ◾    xi

4.4 PARABOLIC PDE: DIFFUSIVE SYSTEMS 150

4.4.1 Finite Difference in Space and Time 152
4.4.2 Crank-Nicolson Method 153
4.4.3 Method of Lines Using MATLAB ODE Solvers
® 154
4.4.3.1 MoL with Central Difference in Space 154
4.4.4 Methods to Improve Stability 157
4.5 CASE STUDIES AND EXAMPLES 157
4.5.1 Nonisothermal Plug Flow Reactor 157
4.5.2 Packed Bed Reactor with Multiple Reactions 164
4.5.3 Steady Graetz Problem: Parabolic PDE in Two Spatial Dimensions 170
4.5.3.1 Heat Transfer in Fluid Flowing through a Tube 170
4.5.3.2 Effect of Velocity Profile 174
4.5.3.3 Calculation of Nusselt Number 174
4.6 EPILOGUE 176
EXERCISES 177

Chapter 5   ◾    Section Wrap-Up: Simulation and Analysis 179

5.1 BINARY DISTILLATION COLUMN: STAGED ODE MODEL 181
5.1.1 Model Description 181
5.1.2 Model Equations and Simulation 183
5.1.3 Effect of Parameters: Reflux Ratio and Relative Volatility 185
5.2 STABILITY ANALYSIS FOR LINEAR SYSTEMS 186
5.2.1 Motivation: Linear Stability Analysis of a Chemostat 187
5.2.1.1 Phase Portrait at the Steady State 190
5.2.1.2 Trivial Steady State and Analysis 190
5.2.2 Eigenvalues, Stability, and Dynamics 191
5.2.2.1 Dynamics When Eigenvalues Are Real and Distinct 192
5.2.2.2 An Example 197
5.2.2.3 Summary 197
5.2.3 Transient Growth in Stable Linear Systems 198
5.2.3.1 Defining Normal and Nonnormal Matrices 198
5.2.3.2 Analysis of Nonnormal Systems 199
5.3 COMBINED PARABOLIC PDE WITH ODE-IVP: POLYMER CURING 201
xii   ◾    Contents

5.4 TIME-VARYING INLET CONDITIONS AND PROCESS DISTURBANCES 208

5.4.1 Chemostat with Time-Varying Inlet Flowrate 208
5.4.2 Zero-Order Hold Reconstruction in Digital Control 212
5.5 SIMULATING SYSTEM WITH BOUNDARY CONSTRAINTS 215
5.5.1 PFR with Temperature Profile Specified 216
5.6 WRAP-UP 219
EXERCISES 219

Section II  Linear and Nonlinear Equations and Bifurcation

Chapter 6   ◾    Nonlinear Algebraic Equations 225

6.1 GENERAL SETUP 225
6.1.1 A Motivating Example: Equation of State 226
6.2 EQUATIONS IN SINGLE VARIABLE 227
6.2.1 Bisection Method 228
6.2.2 Secant and Related Methods 233
6.2.2.1 Regula-Falsi: Method of False Position 235
6.2.2.2 Brent’s Method 235
6.2.3 Fixed Point Iteration 236
6.2.4 Newton-Raphson in Single Variable 238
6.2.5 Comparison of Numerical Methods 240
6.3 NEWTON-RAPHSON: EXTENSIONS AND MULTIVARIATE 241
6.3.1 Multivariate Newton-Raphson 241
6.3.2 Modified Secant Method 245
6.3.3 Line Search and Other Methods 247
6.4 MATLAB® SOLVERS 249
6.4.1 Single Variable Solver: fzero 249
6.4.2 Multiple Variable Solver: fsolve 250
6.5 CASE STUDIES AND EXAMPLES 253
6.5.1 Recap: Equation of State 253
6.5.2 Two-Phase Vapor-Liquid Equilibrium 253
6.5.2.1 Bubble Temperature Calculation 254
6.5.2.2 Dew Temperature Calculation 254
6.5.2.3 Generating the T–x–y Diagram 255
6.5.3 Steady State Multiplicity in CSTR 257
 Contents   ◾    xiii

6.5.4 Recap: Chemostat 261

6.5.5 Integral Equations: Conversion from a PFR 262
6.5.5.1 First-Order Kinetics 263
6.5.5.2 Complex Kinetics 266
6.6 EPILOGUE 268
EXERCISES 271

Chapter 7   ◾    Special Methods for Linear and Nonlinear Equations 273
7.1 GENERAL SETUP 273
7.1.1 Ordinary Differential Equation–Boundary Value Problems 274
7.1.2 Elliptic PDEs 274
7.1.3 Outlook of This Chapter 275
7.2 TRIDIAGONAL AND BANDED SYSTEMS 275
7.2.1 What Is a Banded System? 275
7.2.1.1 Tridiagonal Matrix 276
7.2.2 Thomas Algorithm a.k.a TDMA 276
7.2.2.1 Heat Conduction Problem 277
7.2.2.2 Thomas Algorithm 281
7.2.3 ODE-BVP with Flux Specified at Boundary 285
7.2.4 Extension to Banded Systems 288
7.2.5 Elliptic PDEs in Two Dimensions 289
7.3 ITERATIVE METHODS 290
7.3.1 Gauss-Siedel Method 291
7.3.2 Iterative Method with Under-Relaxation 295
7.4 NONLINEAR BANDED SYSTEMS 296
7.4.1 Nonlinear ODE-BVP Example 296
7.4.1.1 Heat Conduction with Radiative Heat Loss 297
7.4.2 Modified Successive Linearization–Based Approach 298
7.4.3 Gauss-Siedel with Linearization of Source Term 302
7.4.4 Using fsolve with Sparse Systems 304
7.5 EXAMPLES 304
7.5.1 Heat Conduction with Convective or Radiative Losses 304
7.5.2 Diffusion and Reaction in a Catalyst Pellet 305
xiv   ◾    Contents

7.5.2.1 Linear System and Thiele Modulus 305

7.5.2.2 Langmuir-Hinshelwood Kinetics in a Pellet 308
7.6 EPILOGUE 311
EXERCISES 311

Chapter 8   ◾    Implicit Methods: Differential and Differential Algebraic

Systems 313
8.1 GENERAL SETUP 313
8.1.1 Stiff System of Equation 313
8.1.1.1 Stiff ODE in Single Variable 315
8.1.2 Implicit Methods for Distributed Parameter Systems 316
8.1.3 Differential Algebraic Equations 316
8.2 MULTISTEP METHODS FOR DIFFERENTIAL EQUATIONS 317
8.2.1 Implicit Adams-Moulton Methods 318
8.2.2 Higher-Order Adams-Moulton Method 319
8.2.3 Explicit Adams-Bashforth Method 320
8.2.4 Backward Difference Formula 322
8.2.5 Stability and MATLAB Solvers® 325
8.2.5.1 Explicit Adams-Bashforth Methods 325
8.2.5.2 Implicit Euler and Trapezoidal Methods 325
8.2.5.3 Implicit Adams-Moulton Methods of Higher Order 325
8.2.5.4 BDF/NDF Methods 325
8.2.5.5 MATLAB® Nonstiff Solvers 326
8.2.5.6 MATLAB® Stiff Solvers 326
8.3 IMPLICIT SOLUTIONS FOR DIFFERENTIAL EQUATIONS 327
8.3.1 Trapezoidal Method for Stiff ODE 327
8.3.1.1 Adaptive Step-Sizing 329
8.3.1.2 Multivariable Example 330
8.3.2 Crank-Nicolson Method for Hyperbolic PDEs 331
8.3.2.1 Exploiting Sparse Structure for Efficient Simulation 337
8.4 DIFFERENTIAL ALGEBRAIC EQUATIONS 337
8.4.1 An Introductory Example 338
8.4.1.1 Direct Substitution 338
8.4.1.2 Formulating and Solving a DAE 339
 Contents   ◾    xv

8.4.2 Index of a DAE and More Examples 340

8.4.2.1 Example 2: Pendulum in Cartesian Coordinate System 341
8.4.2.2 Example 3: Heterogeneous Catalytic Reactor 341
8.4.3 Solution Methodology: Overview 342
8.4.3.1 Solving Algebraic Equation within ODE 343
8.4.3.2 Combined Approach 345
8.4.4 Solving Semiexplicit DAEs Using ode15s in MATLAB® 348
8.5 CASE STUDIES AND EXAMPLES 351
8.5.1 Heterogeneous Catalytic Reactor: Single Complex Reaction 351
8.5.2 Flash Separation/Batch Distillation 353
8.6 EPILOGUE 359
EXERCISES 360

Chapter 9   ◾    Section Wrap-Up: Nonlinear Analysis 363

9.1 NONLINEAR ANALYSIS OF CHEMOSTAT: “TRANSCRITICAL”
BIFURCATION 364
9.1.1 Steady State Multiplicity and Stability 364
9.1.2 Phase-Plane Analysis 365
9.1.3 Bifurcation with Variation in Dilution Rate 366
9.1.4 Transcritical Bifurcation 368
9.2 NONISOTHERMAL CSTR: “TURNING-POINT” BIFURCATION 372
9.2.1 Steady States: Graphical Approach 372
9.2.2 Stability Analysis at Steady States 374
9.2.3 Phase-Plane Analysis 376
9.2.4 Turning-Point Bifurcation 377
9.3 LIMIT CYCLE OSCILLATIONS 379
9.3.1 Oscillations in Linear Systems 379
9.3.2 Limit Cycles: van der Pol Oscillator 381
9.3.2.1 Relaxation vs. Harmonic Oscillations 382
9.3.3 Oscillating Chemical Reactions 383
9.4 SIMULATION OF METHANOL SYNTHESIS IN TUBULAR REACTOR 387
9.4.1 Steady State PFR with Pressure Drop 388
9.4.1.1 Reaction Kinetics 388
9.4.1.2 Input Parameters and Initial Processing 389
9.4.1.3 Steady State PFR Model 391
9.4.2 Transient Model 394
xvi   ◾    Contents

9.5 TRAJECTORY OF A CRICKET BALL 398

9.5.1 Solving the ODE for Trajectory 399
9.5.2 Location Where the Ball Hits the Ground 400
9.5.3 Animation 403
9.6 WRAP-UP 405
EXERCISES 405

Section III  Modeling of Data

Chapter 10   ◾    Regression and Parameter Estimation 409

10.1 GENERAL SETUP 409
10.1.1 Orientation 410
10.1.2 Some Statistics 411
10.1.3 Some Other Considerations in Regression 413
10.2 LINEAR LEAST SQUARES REGRESSION 413
10.2.1 Fitting a Straight Line 413
10.2.2 General Matrix Approach 415
10.2.3 Goodness of Fit 418
10.2.3.1 Maximum Likelihood Solution 418
10.2.3.2 Error and Coefficient of Determination 419
10.3 REGRESSION IN MULTIPLE VARIABLES 423
10.3.1 General Multilinear Regression 423
10.3.2 Polynomial Regression 424
10.3.3 Singularity and SVD 428
10.4 NONLINEAR ESTIMATION 429
10.4.1 Functional Regression by Linearization 429
10.4.2 MATLAB® Solver: Linear Regression 432
10.4.3 Nonlinear Regression Using Optimization Toolbox 434
10.5 CASE STUDIES AND EXAMPLES 437
10.5.1 Specific Heat: Revisited 437
10.5.2 Antoine’s Equation for Vapor Pressure 438
10.5.2.1 Linear Regression for Benzene 439
10.5.2.2 Nonlinear Regression for Ethylbenzene 440
 Contents   ◾    xvii

10.5.3 Complex Langmuir-Hinshelwood Kinetic Model 441

10.5.3.1 Case 1: Experiments Performed at Single
Concentration of B 442
10.5.3.2 Case 2: Experiments Performed at Different Initial
Concentrations of B 444
10.5.4 Reaction Rate: Differential Approach 445
10.6 EPILOGUE 448
10.6.1 Summary 448
10.6.2 Data Tables 449
EXERCISES 450

APPENDIX A: MATLAB® PRIMER, 451

APPENDIX B: NUMERICAL DIFFERENTIATION, 475

APPENDIX C: GAUSS ELIMINATION FOR LINEAR EQUATIONS, 485

APPENDIX D: INTERPOLATION, 499

APPENDIX E: NUMERICAL INTEGRATION, 511

BIBLIOGRAPHY, 527

INDEX, 529
Preface

S tudents today are expected to know one or more of the several computing or simu-
lation tools as part of their curriculum, due to their widespread use in the industry.
MATLAB® has become one of the prominent languages used in research and industry.
MATLAB is a numerical computing environment that is based on a MATLAB scripting
language. MathWorks, the makers of MATLAB, describe it as “the language of technical
computing.” The focus of this book will be to highlight the use of MATLAB in technical
computing or, more specifically, in solving problems in the analysis and simulation of pro-
cesses of interest to engineers.
This is intended to be an intermediate-level book, geared toward postgraduate students,
practicing engineers, and researchers who use MATLAB. It provides advanced treatment
of topics relevant to modeling, simulation, and analysis of dynamical systems. Although
this is not an introductory MATLAB or numerical techniques textbook, it may however
be used as a companion book for introductory courses. For the sake of completeness, a
primer on MATLAB as well as introduction to some numerical techniques is provided in
the Appendices. Since mid-2000s,we have always used MATLAB in electives in IIT Madras.
The popularity of MATLAB among students led us to start a core undergraduate (sopho-
more) and a postgraduate (first-year masters) laboratory. Since 2016, I have started teach-
ing a massive open online course (MOOC) on MATLAB programming on the NPTEL
platform.* The first two years of this course had over 10,000 enrolled students. Needless to
say, MATLAB has become an important tool in teaching and research. The focus of all the
above courses is to introduce students to MATLAB as a numerical methods tool. Some of
the students who complete these courses inquire about the next-level courses that would
help them apply MATLAB skills to solve engineering problems. This book may also be used
for this purpose. In introductory courses, a significant amount of time is spent in develop-
ing the background for numerical methods itself. In our effort to make the treatment gen-
eral and at a beginner’s level, we eschew real-world examples in favor of abstracted ones.
For example, we would often introduce a second-order ODE using a generic formulation,
such as y″ + ay′ + b(y − c) = 0. A sophomore who hasn’t taken a heat transfer course may
not yet appreciate a “heating in a rod” problem. An intermediate-level text means that it
is more valuable to use a real example, such as T″ + r−1T′ + β(T − Ta) = 0. The utility of such

* NPTEL stands for National Programme for Technology Enhanced Learning and is a Government of India−funded initiative
to bring high-quality engineering and science courses on an online (MOOC) platform to enhance students’ learning.

xix
xx   ◾    Preface

an approach cannot be understated, since it allows the freedom to introduce some of the
complexity that engineers, scientists, and researchers face in their work.
The value of using real-world examples was highlighted during my experience in indus-
trial R&D, where we used MATLAB extensively. We needed to interface with cross-func-
tional teams: engineering, implementation, and software development teams. Individuals
came from a wide range of backgrounds. These interactions exposed me to a new experi-
ence: Your work must be understood by people with very different backgrounds, who may
not speak the same technical language. The codes had to bridge the “language barrier”
spoken in different teams, and the codes were to be combined with a reasonably intuitive
interface. I have tried to adopt some of these principles in this book, without moving too far
from the more common pedagogy in creating such a book.
Thus, a practically oriented text that caters to an intermediate-level audience is my objec-
tive in writing this book.

ORIGIN OF THIS BOOK

There are several excellent books on numerical techniques for engineers. Laurene
Forsell’s book, Numerical Methods Using MATLAB, provides a MATLAB-based
approach to learning numerical techniques. The books on numerical techniques by
Chapra and Canale and by S.K. Gupta are excellent undergraduate textbooks, which
introduce undergraduates to this subject for the first time. Thus, their focus is concep-
tual understanding of numerical techniques themselves. While undergraduate teaching
is in good stead, a textbook that covers core requirements for a balanced postgraduate
curriculum is missing. Such a book will also be useful to practicing engineers, scien-
tists, and researchers who use MATLAB.
This book is borne out of my experience in teaching a postgraduate course called
Process Analysis and Simulation, postgraduate lab in Process Simulation, and theory of
computational techniques. They provide the first-year postgraduates the basis to tackle
research problems in their theses. The former course takes a balanced focus on model-
ing, simulation, and analysis of chemical process systems, while the process simulation
lab gives them a numerical methods perspective. Postgraduate-level books, such as the
evergreen Numerical Recipes by Press et al., are rather advanced and focused on numeri-
cal methods. On the other hand, the book by Strogatz on nonlinear dynamics or other
similar books are not general enough for the needs of an audience interested in simula-
tions. A “bridge” book, which assumes some familiarity with undergraduate material, but
still covers the basics, is missing.
Having said this, I do not intend this to be a postgraduate numerical methods text. This
book aims to introduce students and practitioners to simulation and analysis of process
systems in MATLAB. We often find it difficult to connect the numerical tool to the physical
analysis of a system. This book intends to bring in a strong process simulation treatment to
linear stability and nonlinear analysis.
Thus, this book intends to bring a practical approach to expounding theories: both
numerical aspects of stability and convergence, as well as linear and nonlinear analysis of
 Preface   ◾    xxi

systems. The “process” is the focus. Numerical methods are introduced insofar as is essen-
tial to make a judicious choice of algorithms for simulation and analysis.

PREREQUISITES
Since this is a postgraduate-level text, some familiarity with an undergraduate-level
numerical techniques or an equivalent course is assumed, though we will review all the
relevant concepts at the appropriate stage. So, the students are not expected to remem-
ber the details or nuances of “Newton-Raphson” or “Runge-Kutta” methods, but this
book is not the first time they hear these terms.
Some familiarity with coding (MATLAB, Fortran, C++, Python, or any language)
will be useful, but not a prerequisite. MATLAB primer is provided in the Appendix for
first-time users of MATLAB. Finally, with respect to writing MATLAB code, I focus on
“doing it right the first time” approach—by bringing in good programming practices
that I have learnt over the years. Things like commenting and structuring your code,
scoping of variables, etc., are also covered, not as an afterthought but as an integral part
of the discussion. However, these are dealt with more informally than a “programming
language” course.

HOW THIS BOOK IS LAID OUT

This book derives examples from three different courses I have taught: (i) Numerical
Methods, (ii) Process Analysis and Simulation, and (iii) Computational Programming
Lab. It is structured so that it may be used for any of the three courses. Each chapter
deals with one approach to solving computational problems (e.g., ODEs, PDEs, nonlin-
ear equations, etc.), culminating in case studies that utilize the concepts discussed in the
chapter.
I have split the book into three sections, which are laid out with a “Process Analysis”
viewpoint: Section I covers system dynamics and linear system analysis; Section II covers
solving nonlinear equations, including differential algebraic equations (DAEs); and Section
III covers function approximation and optimization for modeling of data. The following
table summarizes the various chapters in the book:

Basics Chapter 1 Appendix A

Introduction MATLAB® Primer
Appendices Appendix B Appendix C Appendix E
Differentiation Linear Equations Integration
Section I. Chapter 2 Chapter 3 Chapter 4 Chapter 5
Dynamics Linear Algebra ODE-IVP Transient PDEs Simulation
Section II. Chapter 6 Chapter 7 Chapter 8 Chapter 9
Equations Nonlinear Equations Special Methods Implicit Methods Nonlinear Analysis
(ODE-BVP/PDE) (DAEs)
Section III. Appendix D Chapter 10
Data Fitting Interpolation Regression
xxii   ◾    Preface

LAYOUT FOR PROCESS ANALYSIS

The layout of this book is largely based on the postgraduate-level process simulation and
analysis course. The material I cover in this course is chronologically as laid out in the book.
The course starts with an introduction to the role of simulation and analysis in engineering,
and a primer on MATLAB. Thereafter, I introduce concepts in linear algebra (Chapter 2),
ODEs (Chapter 3), and solving hyperbolic and parabolic PDEs (Chapter 4). Problems in
either linear analysis or dynamical simulations (Chapter 5) typically form mid-term proj-
ects for students. The second part of the course also follows a similar structure, with nonlin-
ear equations (Chapter 6), ODE-BVPs and elliptic PDEs (Chapter 7), and DAEs (Chapter 8)
providing the adequate background for end-semester projects involving nonlinear analysis
and bifurcation (Chapter 9). I have added Chapter 10 (Parameter Estimation) for the sake
of completion.

LAYOUT FOR NUMERICAL METHODS

This book may also be used for an advanced numerical methods course. In such a case,
I suggest treating the material column-wise. This course may start with the first row to
cover the basics (Introduction, MATLAB Primer, Differentiation, Integration, and Linear
Equations). Thereafter, Chapter 2 and Chapter 6 may be covered, to equip students to solve
linear and nonlinear equations. Chapters 3 and 7 cover ODE-IVP and ODE-BVP, respec-
tively, followed by Parameter Estimation (Chapter 10). A four-credit course may also cover
PDEs (Chapter 4). Typically, Chapters 5 and 9 will be beyond the scope of such a course.

LAYOUT FOR NUMERICAL DIFFERENTIAL EQUATIONS

The shaded chapters (Chapters 3, 4, 5, 7, 8, and 9), along with appendices on numerical
differentiation and integration, can form a numerical differential equations course.

FOR PRACTICING ENGINEER OR NEW RESEARCHER

A practicing engineer or researcher can embark on a self-guided journey through case
studies and examples covered in this book. This includes not only the case studies analyzed
in Chapters 5 and 9 but also the ones discussed in other chapters (penultimate section in
the other chapters).

MATLAB® is a registered trademark of The MathWorks, Inc. For product information,

please contact:

The MathWorks, Inc.

3 Apple Hill Drive
Natick, MA 01760-2098 USA
Tel: 508-647-7000
Fax: 508-647-7001
E-mail: info@mathworks.com
Web: www.mathworks.com
Author

Dr. Niket S. Kaisare is currently an associate professor in the Department of Chemical

Engineering at IIT Madras. He received his PhD in chemical engineering from Georgia
Institute of Technology, working in the area of model-based advanced process control.
He then joined the Department of Chemical Engineering at the University of Delaware,
where he worked on multiscale modeling of reacting flows in microreactors, as a postdoc-
toral researcher. After this, he joined IIT Madras as assistant professor in 2007. While in IIT
Madras, he taught several courses in process analysis and simulation, computational tech-
niques, process simulation laboratory, and advanced control theory. MATLAB was used
extensively in most of these courses. He has also taught an online course called “MATLAB
Programming for Numerical Computations” as a part of NPTEL (National Programme for
Technology Enhanced Learning). This course was popular, with more than ten thousand
students enrolling in it.
He spent three years, from mid-2011 to 2014, in industrial R&D. During this stint, he
worked on numerous simulation problems related to modeling of vehicle catalytic conver-
tors, cryogenic hydrogen storage, monitoring and control of oil and gas wells, and auto-
mation engineering. As a part of the R&D team, he used MATLAB extensively and spent
a significant part of his time interfacing with engineering and development teams.
He has extensive experience working in MATLAB and FORTRAN as well as simulation
softwares Fluent and Comsol. He also has good working experience with various other
simulation tools, such as Aspen-Plus/Unisim, Gaussian, and Abacus. His current research
program is focused on “multiscale modeling, analysis, and control of catalytic microreac-
tors for energy- and fuel-processing applications.”

xxiii
 CHAPTER 1

Introduction

1.1 OVERVIEW
1.1.1 A General Model
This book is targeted toward postgraduate students, senior undergraduates, researchers, and
practicing engineers to provide them with a practical guide for using MATLAB® for process
simulation and numerical analysis. MATLAB was listed among the top ten programming
languages by the IEEE Spectrum magazine in 2015 (a list that was topped by Java, followed by
C and C++). While the basics of MATLAB can be learnt through various sources, the focus
of this book is on the analysis and simulation of processes of interest to engineers.
The terms “analysis” and “simulation” are generic terms that define a rather broad spectrum
of problems and solution techniques. Engineering is a discipline that deals with the transfor-
mation of raw material, momentum, or energy. Thus, this book will focus on those process
examples where the variables of interest vary with time and/or space, including the relationship
of these state variables with their properties. I will use an example of a reactor-separator process
in Section 1.1.2 to illustrate this. While this is a chemical engineering example, the treatment in
this book is general enough for other engineering and science disciplines to also find it useful.
The problems mentioned above that are considered in this book include ordinary and
partial differential equations (ODEs and PDEs), algebraic equations (either linear or non-
linear), or combinations thereof. The three sections of this book are organized based on the
computational methodology and analysis tools that will be used for the respective problems.
Section I of this book includes Chapters 2 through 5 and deals with ODE-IVPs (initial
value problems) as well as the problems that can be converted into a standard form that can
be solved with ODE-IVP tools. A generic ODE-IVP is of the type
dy
= f ( t ,y ;f
f) (1.1)
dt

where
t is an independent variable
y ∈ R n is a vector of dependent variables
ϕ represents parameters
1
2   ◾    Computational Techniques for Process Simulation and Analysis Using MATLAB®

Examples include simulations of level and temperature in a stirred tank, simulations of a

reactor, mass-spring-damper, pendulum (in cylindrical coordinates), and others.
Section II of this book includes Chapters 6 through 9 and deals with the problems of
the type

0 = g ( x;f
f) (1.2)

where
x ∈ R m is a vector of dependent variables
ϕ represents parameters

Nonlinear algebraic equations, such as Equation 1.2, fall under this category. Moreover,
ODE-BVPs (boundary value problems) and several PDEs are also converted into the form
of Equation 1.2. Section II will not only cover techniques to solve algebraic equations but
also expound methods to convert ODEs/PDEs to this form. A combination of Equations 1.1
and 1.2, called differential algebraic equations (DAEs), is covered in Chapter 8. Chapters 5
and 9 are the concluding chapters of the first two sections. They build on the concepts from
the preceding chapters in the respective sections for the analysis of dynamical systems and
provide an introduction to advanced topics in simulations.
Finally, Chapter 10, included in Section III, deals with the parameter estimation prob-
lem, that is, to compute the parameter vector, ϕ, that best fits the experimental data.

1.1.2 A Process Example

I will use an example from a typical chemical process to motivate the discussion. Figure 1.1
shows a flow sheet of a typical process with a recycle. A reaction of the type A → B takes
place in the plug flow reactor (PFR); the two species are separated in the distillation column;
product B is obtained as the bottoms product, whereas the lighter species A is recycled back.
The PFR is modeled using the following ODE:

dx A
F = -r ( x A ) , x A V =0 = xin (1.3)
dV

Ffeed Fr, xr P, xp

D, xD Purge
Fin, xin

F, xf

F, xf

B, xB

FIGURE 1.1 A typical process consisting of a reactor and a separator, with a recycle.
 Introduction   ◾    3

The reactor outlet conditions are obtained by solving the ODE-IVP above. ODE-IVP prob-
lems are covered in Chapter 3 of this book. If a dynamic response of the PFR is required,
the resulting model is a PDE, where the state variable of interest varies in both space and
time. Solutions to transient PDEs are covered in Chapter 4. Advanced topics in simulation
are presented in Chapter 5, for example, when the inlet conditions or model parameters
vary with time and/or space.
The distillation column consists of N nonlinear algebraic equations in N unknowns (mole
fractions on each tray). For example, one of the model equations for the kth tray is given by

ax i
0 = ( Li -1 xi -1 - Li xi ) + (Vi +1 yi +1 - Vi yi ) where yi = (1.4)
1 + ( a - 1) xi

Such balance equations are written for each ideal stage of the distillation column, resulting
in N nonlinear algebraic equations that need to be solved simultaneously to obtain N vari-
ables. These are further discussed in Chapter 6.
Axial dispersion is neglected while deriving the model (Equation 1.3). Inclusion of the
axial dispersion term converts this IVP to a BVP, which is covered in Chapter 7. Discretizing
the ODE-BVP results in a set of equations with a special matrix structure. Mass transfer
limitations result in DAEs, which are covered in Chapter 8.

1.1.3 Analysis of Dynamical Systems

There is an equal amount of focus on the analysis of dynamical systems. To this end,
Chapter 2 revisits concepts in linear algebra. I present a more contemporary treatment of
linear algebra. Chapter 5 presents transient analysis of dynamical systems and their linear
stability behavior. In addition to stability and dynamics based on eigenvalues of the linear
dynamical system, the topic of transient growth in nonnormal systems is discussed. Related
concepts of directionality and analysis using eigenvalue and singular value decompositions
are discussed.
Chapter 9, which wraps up Section II of this book, is dedicated to nonlinear analysis
and bifurcation. Well-known examples of stirred reactor, chemostat, mass-spring-damper
system, and van der Pol oscillator will be used in this chapter. Chapter 10 is devoted to an
important topic of parameter estimation.
Furthermore, advanced topics in efficient simulation and analysis are also presented.
These include handling time-varying inputs and boundary constraints (Chapter 3), com-
bination of ODE and PDE (Chapter 5), and a fun example of tracking the trajectory of a
cricket ball (or baseball) with simulation and animation.
Before we get to these examples, I will review good practices and structuring of MATLAB
codes as well as errors in numerical approaches.

1.2 STRUCTURE OF A MATLAB® CODE

A brief introduction to some programming practices specific to MATLAB is covered in
this section. The intention of this section is to introduce the reader to good MATLAB
programming practices, rather than “Introduction to MATLAB.” A basic primer on using
4   ◾    Computational Techniques for Process Simulation and Analysis Using MATLAB®

MATLAB is instead provided in Appendix A. This book follows the principle of “learn it
right the first time.” Good programming hygiene, in writing MATLAB codes, is evange-
lized and implemented right from the first example. The book follows another principle
that the best way to learn programming is through extensive practice. MathWorks, the
parent company that develops MATLAB, has good introductory video tutorials, available
at: http://in.mathworks.com/products/matlab/videos.html.* A beginner may want to start
with their “Getting Started” videos.† I also have an introductory MOOC course on using
MATLAB for numerical computations on National Programme for Technology Enhanced
Learning.‡
Figure 1.2 shows a screenshot of MATLAB window. The main section contains two
­windows: MATLAB editor at the top and MATLAB command window at the bottom. The
MATLAB editor currently shows the MATLAB file firstFlowSheet.m, which is a
“driver script” to simulate the reactor-separator flow sheet described above. Line number
13 shows the following statement:

[F,x,err] = solveFlowSheet(Ffeed,Vpfr,purge,initVal);

FIGURE 1.2 Screenshot of MATLAB® window.

* Last accessed on October 13, 2015.

† http://in.mathworks.com/videos/getting-started-with-matlab-68985.html.

‡ http://nptel.ac.in/courses/103106118/ (Last accessed on June 16, 2017).

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