Chemical Reaction Engineering: A Computer-Aided Approach

Description

Follow step-by-step explanations to understand mathematical models – algebraic and differential equations – of chemical reactors and how numerical models workin computer implementation. Learn the basics behind current user-friendly tools in numerical simulation and optimization of reactor systems (Python, Matlab, Julia and gPROMS). Discover how to select the right algorithm for specific reactor models from homogenous to multiphase systems and structured reactors in detailed discussions at the end of each chapter. In this second edition, 20 solved example simulations performed in MATLAB and Python are included for demonstration purposes. New: Structured reactors and unsteady state reactor systems, including surface dynamics in multiphase systems, 15 further exercises. Physicochemical fundamentals of reactor modelling. Mathematical models for reactor design and numerous examples. Cover Half Title Also of Interest Chemical Reaction Engineering: A Computer-Aided Approach Copyright Preface to the second edition Preface to the first edition Contents Nomenclature Dimensionless numbers Subscripts and superscripts 1. Introduction 2. Kinetics in reaction engineering 2.1 Stoichiometry of multiple reactions 2.2 Reaction kinetics in chemical reaction engineering 2.2.1 General concepts 2.2.2 Examples of rate equations 3. Modelling of homogeneous systems 3.1 Mass balances for completely backmixed tank reactors: batch, semi-batch and continuous operation 3.2 Mass balances for tubular reactors 3.3 Energy balances of homogeneous systems 3.3.1 Tank reactor 3.3.2 Tubular plug flow reactor 3.3.3 Batch reactor 3.3.4 Semi-batch reactors 3.4 Physical properties and correlations of homogeneous systems 3.4.1 Heat capacity and reaction enthalpy 3.4.2 Pressure drop in tubular reactors 3.4.3 Dispersion coefficient 3.5 Numerical solution of homogeneous reactor models 3.5.1 Model structures and algorithms 3.5.2 Software build-up 4. Modelling of fixed beds and fluidized beds 4.1 Simultaneous reaction and diffusion in fluid films and porous media 4.2 Catalytic fixed bed reactors 4.2.1 Models for fixed beds 4.2.2 Pseudo-homogeneous models for fixed beds 4.2.3 Heterogeneous model for fixed beds 4.2.4 Model equations for the bulk phase 4.2.5 Pressure drop in fixed beds 4.3 Numerical solution of fixed bed models 4.3.1 Solution of pseudo-homogeneous models 4.3.2 Solution strategy of heterogeneous models 4.4 Catalytic fluidized beds 4.4.1 Modelling approaches to fluidized beds 4.4.2 Kunii-Levenspiel model of fluidized beds 4.5 Numerical solution of fluidized bed models 4.6 Physical properties and correlations for catalytic two-phase system 4.6.1 Effective diffusion coefficients in a gas phase 4.6.2 Mass and heat transfer coefficients around solid particles 4.6.3 Mass transfer coefficients for fluidized beds 5. Modelling of three-phase systems 5.1 Mass balances of three-phase reactors 5.1.1 Phase boundaries 5.1.2 Liquid-phase mass balances 5.1.3 Gas-phase mass balances 5.1.4 Tank reactors with complete backmixing 5.1.5 Catalyst particles in three-phase reactors 5.1.6 Slurry reactor in the absence of mass transfer resistances 5.2 Energy balances of three-phase reactors 5.3 Numerical aspects 6. Modelling of gas-liquid systems 6.1 Gas-liquid contact 6.2 Gas and liquid films 6.2.1 Mass balances for films 6.2.2 Energy balances for liquid films 6.3 Gas-liquid tank reactors 6.4 Gas-liquid column reactors 6.5 Energy balances for gas-liquid reactors 6.6 Physical properties of gas-liquid systems 6.6.1 Diffusion coefficients in gas and liquid 6.6.2 Gas-liquid equilibrium 6.7 Numerical strategies for gas-liquid reactor models 7. Structured reactors 7.1 Modelling principles and model equations 7.2 Case study: oxidation of alcohols in microreactor 8. Modelling of unsteady-state reactor systems 8.1 Kinetics and transport phenomena under transient conditions 8.2 Reactor modelling in case of transient kinetics 8.2.1 Gas- and liquid-phase mass balances 8.2.2 Adsorbed surface species 8.2.3 Model summary 8.3 Case study: enantioselective hydrogenation of an organic compound 9. Equipment and models for laboratory experiments 9.1 Homogeneous batch reactor 9.2 Homogeneous stirred tank reactor (CSTR) 9.3 Catalytic fixed bed in integral mode 9.4 Catalytic differential reactor 9.5 Catalytic gradientless reactor 9.6 Catalytic slurry reactor 9.7 Classification of laboratory reactor models 9.7.1 Algebraic and differential models 9.7.2 Linearity and nonlinearity of the model 10. Parameter estimation in reaction engineering 10.1 Principles of nonlinear regression analysis 10.2 Statistical and sensitivity analysis of parameters 10.3 Suppression of correlation between parameters 10.3.1 Correlation in rate expressions 10.3.2 Correlation in temperature dependencies 10.4 Systematic deviations and normalization of experimental data 10.5 Direct integral method 10.6 Parameter estimation from non-isothermal data 10.7 Estimation of parameters from semibatch experiments 10.7.1 Composite reactions in the presence of a heterogeneous catalyst 10.7.2 Composite reactions in the presence of a homogeneous catalyst References Exercises I. Gas-phase tube reactor II. Synthesis of maleic acid monoester in a semi-batch reactor III. Exothermic reaction in a continuous stirred tank reactor IV. Production of phtalic anhydride in a fixed bed reactor V. Water-gas shift in a fixed bed reactor: diffusional limitations VI. Steady-state CSTR’s in series: oxidation of Iron(II) to Iron(III) VII. A fluidized bed reactor VIII. Three-phase slurry reactor: hydrogenation of aromatics IX. Chlorination of p-cresol in a continuous stirred tank reactor X. Reaction between methanol and triphenyl methyl chloride XI. Use of millireactor for the kinetic study of very fast reaction: dehydrochlorination of 1,3-dichloro-2-propanol XII. Multiple liquid-phase reaction system XIII. Gas-liquid reactions in a semi-batch reactor XIV. Gas-phase reaction in a differential reactor XV. Three-phase reactions in a semi-batch reactor XVI. Non-isothermal liquid phase reaction in a CSTR XVII. Oxidation of sulphur dioxide in an optimal multi-bed reactor system XVIII. Modelling of a monolith channel XIX. Heterogeneous two-dimensional model for a catalytic fixed-bed reactor XX. Dissolution of a solid particle in a batch reactor Appendices Appendix A. Numerical strategies in the solution of nonlinear algebraic equations and ordinary differential equations Nonlinear algebraic equations Ordinary differential equations References Appendix B. Computer simulation of CSTR, PFR and batch reactor models Example 1 Example 2 Appendix C. Numerical simulation of non-isothermal tubular reactors Index