Chemical reaction engineering : a computer-aided approach / Tapio Salmi, Johan Wärnå, José Rafael Hernández Carucci, César A. de Araújo Filho.

Format:

Book

Author/Creator:

Salmi, Tapio, author.

Wärnå, Johan P., author.

Hernández Carucci, José Rafael, author.

Araújo Filho, César A. de, author.

Contributor:

Engineering Book Fund.

Language:

English

Subjects (All):

Chemical engineering--Data processing.

FORTRAN (Computer program language).

Chemical engineering.

MATLAB.

Physical Description:

xvii, 235 pages : illustrations ; 25 cm

Place of Publication:

Berlin : De Gruyter, 2020.

Contents:

2 Kinetics in reaction engineering p. 5

2.1 Stoichiometry of multiple reactions p. 5

2.2 Reaction kinetics in chemical reaction engineering p. 6

2.2.2 Examples of rate equations p. 7

3 Modelling of homogeneous systems p. 9

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

3.2 Mass balances for tubular reactors p. 14

3.3 Energy balances of homogeneous systems p. 20

3.3.1 Tank reactor p. 23

3.3.2 Tubular plug flow reactor p. 25

3.3.3 Batch reactor p. 26

3.3.4 Semi-batch reactors p. 27

3.4 Physical properties and correlations of homogeneous systems p. 28

3.4.1 Heat capacity and reaction enthalpy p. 28

3.4.2 Pressure drop in tubular reactors p. 29

3.4.3 Dispersion coefficient p. 30

3.5 Numerical solution of homogeneous reactor models p. 31

3.5.1 Model structures and algorithms p. 31

3.5.2 Software build-up p. 36

4 Modelling of fixed beds and fluidized beds p. 41

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

4.2 Catalytic fixed bed reactors p. 45

4.2.1 Models for fixed beds p. 46

4.2.2 Pseudo-homogeneous models for fixed beds p. 47

4.2.3 Heterogeneous model for fixed beds p. 52

4.2.3.1 Special case p. 58

4.2.4 Model equations for the bulk phase p. 60

4.2.5 Pressure drop in fixed beds p. 64

4.3 Numerical solution of fixed bed models p. 64

4.3.1 Solution of pseudo-homogeneous models p. 64

4.3.2 Solution strategy of heterogeneous models p. 66

4.4 Catalytic fluidized beds p. 68

4.4.1 Modelling approaches to fluidized beds p. 68

4.4.2 Kunii-Levenspiel model of fluidized beds p. 71

4.4.2.1 Bubble phase p. 71

4.4.2.2 Cloud and wake phases p. 72

4.4.2.3 Emulsion phase p. 72

4.4.2.4 Energy balances p. 73

4.4.2.5 Parameters in Kunii-Levenspiel model p. 73

4.5 Numerical solution of fluidized bed models p. 74

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

4.6.1 Effective diffusion coefficients in a gas phase p. 76

4.6.2 Mass and heat transfer coefficients around solid particles p. 77

4.6.3 Mass transfer coefficients for fluidized beds p. 78

5 Modelling of three-phase systems p. 81

5.1 Mass balances of three-phase reactors p. 82

5.1.1 Phase boundaries p. 82

5.1.2 Liquid-phase mass balances p. 84

5.1.3 Gas-phase mass balances p. 87

5.1.4 Tank reactors with complete backmixing p. 88

5.1.5 Catalyst particles in three-phase reactors p. 89

5.1.6 Slurry reactor in the absence of mass transfer resistances p. 91

5.2 Energy balances of three-phase reactors p. 92

5.3 Numerical aspects p. 93

6 Modelling of gas-liquid systems p. 97

6.1 Gas-liquid contact p. 99

6.2 Gas and liquid films p. 101

6.2.1 Mass balances for films p. 101

6.2.2 Energy balances for liquid films p. 105

6.3 Gas-liquid tank reactors p. 107

6.4 Gas-liquid column reactors p. 108

6.4.1 Boundary conditions for balance equations p. 112

6.5 Energy balances for gas-liquid reactors p. 112

6.6 Physical properties of gas-liquid systems p. 113

6.6.1 Diffusion coefficients in gas and liquid p. 114

6.6.1.1 Gas phase p. 114

6.6.1.2 Liquid phase p. 114

6.6.2 Gas-liquid equilibrium p. 117

6.7 Numerical strategies for gas-liquid reactor models p. 118

7 Equipment and models for laboratory experiments p. 123

7.1 Homogeneous batch reactor p. 123

7.2 Homogeneous stirred tank reactor (CSTR) p. 127

7.3 Catalytic fixed bed in integral mode p. 128

7.4 Catalytic differential reactor p. 129

7.5 Catalytic gradientless reactor p. 130

7.6 Catalytic slurry reactor p. 131

7.7 Classification of laboratory reactor models p. 131

7.7.1 Algebraic and differential models p. 132

7.7.2 Linearity and non-linearity of the model p. 132

8 Parameter estimation in reaction engineering p. 135

8.1 Principles of non-linear regression analysis p. 135

8.2 Statistical and sensitivity analysis of parameters p. 139

8.3 Suppression of correlation between parameters p. 142

8.3.1 Correlation in rate expressions p. 143

8.3.2 Correlation in temperature dependencies p. 145

8.4 Systematic deviations and normalization of experimental data p. 147

8.5 Direct integral method p. 152

8.6 Parameter estimation from non-isothermal data p. 157

8.7 Estimation of parameters from semi-batch experiments p. 159

8.7.1 Composite reactions in the presence of a heterogeneous catalyst p. 160

8.7.2 Composite reactions in the presence of a homogeneous catalyst p. 164

E.1 Gas-phase tube reactor p. 175

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

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

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

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

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

E.7 Afluidized bed reactor p. 184

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

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

E.10 Reaction between methanol and triphenyl methyl chloride p. 188

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

E.12 Multiple liquid-phase reaction system p. 191

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

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

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

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

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

E.18 Modelling of a monolith channel p. 206

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

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

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

A.1.1 Non-linear algebraic equations p. 211

A.1.2 Ordinary differential equations p. 212

A.1.2.1 Semi-implicit Runge-Kutta methods p. 213

A.1.2.2 Linear multistep methods p. 215

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

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

Notes:

Includes bibliographical references and index.

Local Notes:

Acquired for the Penn Libraries with assistance from the Engineering Book Fund.

ISBN:

9783110611458

3110611457

OCLC:

1109188272

Publisher Number:

99987451053