Table Of ContentChemical Process Modelling
and Computer Simulation
SECOND EDITION
Amiya K. Jana
Department of Chemical Engineering
Indian Institute of Technology Kharagpur
CHEMICAL PROCESS MODELLING AND COMPUTER SIMULATION, Second Edition
To
My mother Minati
and wife Mahua
.
Albert Einstein
.
Contents
Preface.................xv
Preface to the First Edition.................xvii
Part I Introduction
1. Introduction to Modelling and Simulation............3–20
1.1 Definitions............3
1.2 Conservation Principle............4
1.3 Model Representation............6
1.4 Types of Modelling Equations............8
1.5 Types of Mathematical Models............9
1.6 Computer Simulation............15
1.7 Use of Simulated Process Model............16
1.8 Summary and Conclusions............17
Exercises............17
References............20
2. Numerical Methods............21–41
2.1 Introduction............21
2.2 Iterative Convergence Methods............22
2.2.1 Bisection Method (Interval Halving)............22
2.2.2 Secant Method............23
2.2.3 Newton–Raphson Method............24
2.2.4 Muller Method............27
2.3 Numerical Integration of Ordinary Differential Equations............28
2.3.1 Euler Methods............29
2.3.2 Heun Method............31
2.3.3 Taylor Method............32
2.3.4 Runge–Kutta (RK) Methods............32
2.3.5 Predictor-Corrector Method............35
2.4 Numerical Solution of Partial Differential Equations............36
2.4.1 First-order Approximations............36
2.4.2 Second-order Central Difference Approximations............37
2.5 Summary and Conclusions............37
Exercises............37
References............41
Part II Reactor
3. Batch Reactor............45–60
3.1 Introduction............45
3.2 The Process and the Model............46
3.2.1 Process Description............46
3.2.2 Mathematical Model............47
3.2.3 Application of Control Algorithm............51
3.2.4 Dynamic Simulation............52
3.3 Mathematical Model of a Semi-batch Reactor............57
3.4 Summary and Conclusions............59
Exercises............59
References............ 60
4. Continuous Stirred Tank Reactor............61–89
4.1 Introduction............61
4.2 The Process and the Model............62
4.2.1 Process Description............62
4.2.2 Mathematical Model............62
4.2.3 Dynamic Simulation............65
4.3 Multiple Steady States (MSS)............68
4.3.1 Representative Process............68
4.3.2 Steady State Solution............69
4.3.3 MSS Behaviour............69
4.3.4 Process Control............75
4.4 pH Neutralization Reactor: A CSTR Example............78
4.4.1 Process Description............78
4.4.2 Mathematical Model............78
4.5 Summary and Conclusions............82
Exercises............83
References............89
5. Bioreactor............90–114
5.1 Chemical Engineering in Bioprocess Industry............90
5.2 Operational Stages in a Bioprocess............92
5.3 Biochemical Reactor............93
5.4 Continuous Stirred Tank Bioreactor (CSTB)............95
5.4.1 Process Description............95
5.4.2 Mathematical Model............95
5.4.3 Dynamic Simulation............102
5.4.4 Multiple Steady States (MSS)............103
5.5 (Fed-)batch Bioreactor............105
5.5.1 Model Development ............105
5.5.2 Dynamic Simulation Results............106
5.6 Summary and Conclusions............108
Exercises............109
References............112
Part III Distillation
6. Compartmental Distillation Model............117–130
6.1 Introduction............117
6.2 An Overview............117
6.3 The Process and the Model............120
6.3.1 Process Description............120
6.3.2 Mathematical Model............120
6.4 Dynamic Simulation............126
6.5 Summary and Conclusions............129
Exercises............129
References............130
7. Ideal Binary Distillation Column............131–146
7.1 Introduction............131
7.2 The Process and the Model............131
7.2.1 Process Description............131
7.2.2 Mathematical Model............132
7.3 Dynamic Simulation............140
7.4 Summary and Conclusions............145
Exercises............145
References............146
8. Activity Coefficient Models............147–176
8.1 Introduction............147
8.2 Activity Coefficient Models for Liquid Mixtures............148
8.2.1 The Margules Model............150
8.2.2 The Van Laar Model............150
8.2.3 The Wilson Model............151
8.2.4 The NRTL Model............159
8.2.5 The UNIQUAC Model............162
8.2.6 The UNIFAC Model............165
8.2.7 The Hildebrand Model............172
8.3 Summary and Conclusions............174
Exercises............174
References............176
9. Binary Batch Distillation Column............177–200
9.1 Introduction............177
9.2 Features of Batch Distillation Column............178
9.3 Start-up Procedure of a Batch Column............179
9.3.1 Simulation Procedures for the Initial Filling............179
9.4 An Example Process and the Model............180
9.4.1 Material and Energy Balance Equations............182
9.4.2 Enthalpy Calculations............183
9.4.3 Tray Hydraulics............186
9.4.4 Murphree Vapour-phase Tray Efficiency............188
9.4.5 Molecular Weight and Density of the Tray Liquid............188
9.4.6 Vapour–Liquid Equilibrium (VLE)............189
9.5 Software Sensor............196
9.5.1 What Is Software Sensor?............196
9.5.2 Why Is It Required?............196
9.5.3 Development of Soft-Sensor for Distillation Column............197
9.6 Summary and Conclusions............199
Exercises............199
References............200
10. Binary Continuous Distillation Column............201–217
10.1 Introduction............201
10.2 The Process and the Model............201
10.2.1 Material and Energy Balance Equations............203
10.3 Dynamic Simulation............205
10.4 Summary and Conclusions............216
Exercises............217
Reference............217
11. Multicomponent Batch Distillation Column............218–233
11.1 Introduction............218
11.2 The Process and the Model............219
11.2.1 Material and Energy Balance Equations............222
11.2.2 Enthalpy Calculations............224
11.2.3 Tray Hydraulics............227
11.2.4 Molecular Weight and Density of the Tray Liquid............228
11.2.5 Equilibrium Relationship............229
11.3 Summary and Conclusions............232
Exercises............232
References............233
12. Equilibrium Flash Vaporization............234–250
12.1 Introduction............234
12.2 Isothermal Flash............234
12.2.1 Ideal Mixtures............236
12.2.2 Nonideal Mixtures............240
12.3 Adiabatic Flash............245
12.3.1 First Set of Problem............246
12.3.2 Second Set of Problem............247
12.4 Summary and Conclusions............249
Exercises............249
Reference............250
13. Equation of State Models............251–278
13.1 Introduction............251
13.2 Mathematical Representations of Useful Thermodynamic Quantities............252
13.3 Vapour–Liquid Equilibrium Coefficient............254
13.4 Vapour and Liquid Enthalpy............256
13.5 Equation of State Models for Pure Components and Mixtures............261
13.5.1 The Redlich–Kwong (RK) Equation of State Model............261
13.5.2 The Soave–Redlich–Kwong (SRK) Equation of State Model............264
13.5.3 The Peng–Robinson (PR) Equation of State Model............267
13.5.4 The Benedict–Webb–Rubin (BWR) Equation of State Model............270
13.6 Vapour Pressure: A Review............274
13.7 Summary and Conclusions............276
Exercises 276
References 277
14. Refinery Debutanizer Column............279–310
14.1 Introduction............279
14.2 The Process and the Model............280
14.2.1 Material and Energy Balance Equations............282
14.2.2 Tray Holdup Dynamics ............284
14.2.3 Predictions of Enthalpy and Equilibrium Coefficient............286
14.2.4 Equilibrium Relationship............298
14.3 Model Verification............304
14.4 Application of Control Algorithm............304
14.4.1 Dual-loop PI Structure for Composition Control............305
14.4.2 Dual-loop PI Structure for Holdup Control............305
14.4.3 Control Performance............305
14.4.4 A Few Practical Issues and Recommendations............306
14.5 Summary and Conclusions............307
Exercises............308
References............309
15. Reactive Distillation Column............311–333
15.1 Introduction............311
15.2 Modelling of a Reactive Tray: In General............314
15.3 Simulation Algorithm: In General............318
15.4 Batch Reactive Distillation: An Example ............319
15.4.1 Modelling Equations............322
15.4.2 Computer Simulation............322
15.4.3 Open-loop Process Dynamics............323
15.4.4 Closed-loop Process Dynamics............325
15.5 Summary and Conclusions............327
Exercises............328
References............332
Part IV Vaporizing Processes
16. Vaporizing Exchangers............337–351
16.1 Introduction............337
