Chemical Reaction Engineering: A Computer-Aided Approach / Edition 1

by Tapio Salmi, Johan Wärnå, José Rafael Hernández Carucci, César A. de Araújo Filho

Overview

This book illustrates how models of chemical reactors are built up in a systematic manner, step by step. The authors also outline how the numerical solution algorithms for reactor models are selected, as well as how computer codes are written for numerical performance, with a focus on MATLAB and Fortran. Examples solved in MATLAB and simulations performed in Fortran are included for demonstration purposes.

Product Details

ISBN-13:	9783110611458
Publisher:	De Gruyter
Publication date:	03/23/2020
Series:	De Gruyter Textbook
Pages:	252
Product dimensions:	6.69(w) x 9.45(h) x (d)
Age Range:	18 Years

About the Author

Tapio Salmi, Johan Wärnå, José R. Hernández Carucci, César A. de Araújo Filho, Åbo Akademi University, Turku, Finland.

Table of Contents

Preface v

Nomenclature xv

1 Introduction 1

2 Kinetics in reaction engineering 5

2.1 Stoichiometry of multiple reactions 5

2.2 Reaction kinetics in chemical reaction engineering 6

2.2.1 General concepts 6

2.2.2 Examples of rate equations 7

3 Modelling of homogeneous systems 9

3.1 Mass balances for completely backmixed tank reactors - batch, semi-batch and continuous operation 9

3.2 Mass balances for tubular reactors 14

3.3 Energy balances of homogeneous systems 20

3.3.1 Tank reactor 23

3.3.2 Tubular plug flow reactor 25

3.3.3 Batch reactor 26

3.3.4 Semi-batch reactors 27

3.4 Physical properties and correlations of homogeneous systems 28

3.4.1 Heat capacity and reaction enthalpy 28

3.4.2 Pressure drop in tubular reactors 29

3.4.3 Dispersion coefficient 30

3.5 Numerical solution of homogeneous reactor models 31

3.5.1 Model structures and algorithms 31

3.5.2 Software build-up 36

4 Modelling of fixed beds and fluidized beds 41

4.1 Simultaneous reaction and diffusion in fluid films and porous media 42

4.2 Catalytic fixed bed reactors 45

4.2.1 Models for fixed beds 46

4.2.2 Pseudo-homogeneous models for fixed beds 47

4.2.3 Heterogeneous model for fixed beds 52

4.2.3.1 Special case 58

4.2.4 Model equations for the bulk phase 60

4.2.5 Pressure drop in fixed beds 64

4.3 Numerical solution of fixed bed models 64

4.3.1 Solution of pseudo-homogeneous models 64

4.3.2 Solution strategy of heterogeneous models 66

4.4 Catalytic fluidized beds 68

4.4.1 Modelling approaches to fluidized beds 68

4.4.2 Kunii-Levenspiel model of fluidized beds 71

4.4.2.1 Bubble phase 71

4.4.2.2 Cloud and wake phases 72

4.4.2.3 Emulsion phase 72

4.4.2.4 Energy balances 73

4.4.2.5 Parameters in Kunii-Levenspiel model 73

4.5 Numerical solution of fluidized bed models 74

4.6 Physical properties and correlations for catalytic two-phase systems 76

4.6.1 Effective diffusion coefficients in a gas phase 76

4.6.2 Mass and heat transfer coefficients around solid particles 77

4.6.3 Mass transfer coefficients for fluidized beds 78

5 Modelling of three-phase systems 81

5.1 Mass balances of three-phase reactors 82

5.1.1 Phase boundaries 82

5.1.2 Liquid-phase mass balances 84

5.1.3 Gas-phase mass balances 87

5.1.4 Tank reactors with complete backmixing 88

5.1.5 Catalyst particles in three-phase reactors 89

5.1.6 Slurry reactor in the absence of mass transfer resistances 91

5.2 Energy balances of three-phase reactors 92

5.3 Numerical aspects 93

6 Modelling of gas-liquid systems 97

6.1 Gas-liquid contact 99

6.2 Gas and liquid films 101

6.2.1 Mass balances for films 101

6.2.2 Energy balances for liquid films 105

6.3 Gas-liquid tank reactors 107

6.4 Gas-liquid column reactors 108

6.4.1 Boundary conditions for balance equations 112

6.5 Energy balances for gas-liquid reactors 112

6.6 Physical properties of gas-liquid systems 113

6.6.1 Diffusion coefficients in gas and liquid 114

6.6.1.1 Gas phase 114

6.6.1.2 Liquid phase 114

6.6.2 Gas-liquid equilibrium 117

6.7 Numerical strategies for gas-liquid reactor models 118

7 Equipment and models for laboratory experiments 123

7.1 Homogeneous batch reactor 123

7.2 Homogeneous stirred tank reactor (CSTR) 127

7.3 Catalytic fixed bed in integral mode 128

7.4 Catalytic differential reactor 129

7.5 Catalytic gradientless reactor 130

7.6 Catalytic slurry reactor 131

7.7 Classification of laboratory reactor models 131

7.7.1 Algebraic and differential models 132

7.7.2 Linearity and non-linearity of the model 132

8 Parameter estimation in reaction engineering 135

8.1 Principles of non-linear regression analysis 135

8.2 Statistical and sensitivity analysis of parameters 139

8.3 Suppression of correlation between parameters 142

8.3.1 Correlation in rate expressions 143

8.3.2 Correlation in temperature dependencies 145

8.4 Systematic deviations and normalization of experimental data 147

8.5 Direct integral method 152

8.6 Parameter estimation from non-isothermal data 157

8.7 Estimation of parameters from semi-batch experiments 159

8.7.1 Composite reactions in the presence of a heterogeneous catalyst 160

8.7.2 Composite reactions in the presence of a homogeneous catalyst 164

Bibliography 169

Exercises

E.1 Gas-phase tube reactor 175

E.2 Synthesis of maleic acid monoester in a semi-batch reactor 176

E.3 Exothermic reaction in a continuous stirred tank reactor 177

E.4 Production of phtalic anhydride in a fixed bed reactor 178

E.5 Water-gas shift in a fixed bed reactor - diffusional limitations 180

E.6 Steady-state CSTR's in series: oxidation of Iron(II) to Iron(III) 182

E.7 Afluidized bed reactor 184

E.8 Three-phase slurry reactor: Hydrogenation of aromatics 185

E.9 Chlorination of p-cresol in a continuous stirred tank reactor 187

E.10 Reaction between methanol and triphenyl methyl chloride 188

E.11 Use of millireactor for the kinetic study of very fast reaction: Dehydrochlorination of 1,3-dichloro-2-propanol 189

E.12 Multiple liquid-phase reaction system 191

E.13 Gas-liquid reactions in a semi-batch reactor 195

E.14 Gas-phase reaction in a differential reactor 197

E.15 Three-phase reactions in a semi-batch reactor 200

E.16 Non-isothermal liquid phase reaction in a CSTR 203

E.17 Oxidation of sulphur dioxide in an optimal multi-bed reactor system 205

E.18 Modelling of a monolith channel 206

E.19 Heterogeneous two-dimensional model for a catalytic fixed-bed reactor 207

E.20 Dissolution of a solid particle in a batch reactor 208

Appendices

A.1 Numerical strategies in the solution of non-linear algebraic equations and ordinary differential equations 211

A.1.1 Non-linear algebraic equations 211

A.1.2 Ordinary differential equations 212

A.1.2.1 Semi-implicit Runge-Kutta methods 213

A.1.2.2 Linear multistep methods 215

References 217

A.2 Computer simulation of CSTR, PFR and batch reactor models 218

Example 1 218

Example 2 221

A.3 Numerical simulation of non-isothermal tubular reactors 225

Index 231