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Chemical Process Modelling and Computer Simulation PDF

340 Pages·2011·11.401 MB·English
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Chemical 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

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