Chemical reaction kinetics : concepts, methods, and case studies
 Responsibility
 Prof. Jorge Ancheyta.
 Publication
 Hoboken, NJ : John Wiley & Sons, Inc., 2017.
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 ©2017
 Physical description
 1 online resource.
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 Author/Creator
 Ancheyta, Jorge author.
Contents/Summary
 Bibliography
 Includes bibliographical references and index.
 Contents

 Preface
 Chapter 1. Fundamentals of chemical reaction kinetics 1.1. Concepts of stoichiometry 1.1.1. Stoichiometric number and coefficient 1.1.2. Molecularity 1.1.3. Reaction extent 1.1.4. Molar conversion 1.1.5. Types of feed composition in a chemical reaction 1.1.6. Limiting reactant 1.1.7. Molar balance in a chemical reaction 1.1.8. Relationship between conversion and physical properties of the reacting system 1.2. Reacting systems 1.2.1. Mole fraction, weight fraction and molar concentration 1.2.2. Partial pressure 1.2.3. Isothermal systems at constant density 1.2.4. Isothermal systems at variable density 1.2.5. General case of reacting systems 1.2.6. Kinetic point of view of the chemical equilibrium 1.3. Concepts of chemical kinetics 1.3.1. Rate of homogeneous reactions 1.3.2. Power law 1.3.3. Elemental and nonelemental reactions 1.3.4. Comments on the concepts of molecularity and reaction order 1.3.5. Dependency of k with temperature 1.4. Description of ideal reactors 1.4.1. Batch reactor 1.4.2. Continuous reactors
 Chapter 2. Irreversible reactions of one component 2.1. Integral method 2.1.1. Reactions of zero order 2.1.2. Reactions of first order 2.1.3. Reaction of second order 2.1.4. Reactions of nth order 2.2. Differential method 2.2.1. Numerical differentiation 2.2.2. Graphical differentiation 2.3. Method of total pressure 2.3.1. Reactions of zero order 2.3.2. Reactions of first order 2.3.3. Reactions of second order 2.3.4. Reactions of nth order 2.3.5. Differential method with data of total pressure 2.4. Method of the halflife time 2.4.1. Reactions of zero order 2.4.2. Reactions of first order 2.4.3. Reaction of second order 2.4.4. Reaction of nth order 2.4.5. Direct method to calculate k and n with data of t1/2 2.4.6. Extension of the method of halflife time (t1/2) to any fractional life time (t1/m) 2.4.7. Calculation of activation energy with data of halflife time 2.4.8. Some observations of the method of halflife time
 Chapter 3. Irreversible reactions with two or three components 3.1. Irreversible reactions with two components 3.1.1. Integral method 3.1.2. Differential method 3.1.3. Method of initial reaction rates 3.2. Irreversible reactions between three components
 Chapter 4. Reversible reactions 4.1. Reversible reactions of first order 4.2. Reversible reactions of second order 4.3. Reversible reactions with combined orders
 Chapter 5. Complex reactions 5.1. Yield and selectivity 5.2. Simultaneous or parallel irreversible reactions 5.2.1. Simultaneous reactions with the same order 5.2.2. Simultaneous reactions with combined orders 5.3. Consecutive or in series irreversible reactions 5.3.1. Consecutive reactions with the same order 5.3.2. Consecutive reactions with combined orders
 Chapter 6. Special topics in kinetic modeling 6.1. Data reconciliation 6.1.1. Data reconciliation method 6.1.2. Results and discussion 6.1.3. Conclusions 6.2. Methodology for sensitivity analysis of parameters 6.2.1. Description of the method 6.2.2. Results and discussion 6.2.3. Conclusions 6.3. Methods for determining rate coefficients in enzymatic catalyzed reactions 6.3.1. The model of MichaelisMenten 6.3.2. Methods to determine the rate coefficients of the MichaelisMenten equation 6.3.3. Application of the methods 6.3.4. Discussion of results 6.3.5. Conclusions 6.4. A simple method for estimating gasoline, gas and coke yields in FCC processes 6.4.1. Introduction 6.4.2. Methodology 6.4.3. Results and discussion 6.4.4 Conclusions 6.5. Estimation of activation energies during hydrodesulfurization of middle distillates 6.5.1. Introduction 6.5.2. Experimental 6.5.3. Results and discussion 6.5.4. Conclusions Problems References Nomenclature.
 (source: Nielsen Book Data)
 About the Author xi Preface xiii 1 Fundamentals of Chemical Reaction Kinetics 1 1.1 Concepts of Stoichiometry 1 1.1.1 Stoichiometric Number and Coefficient 1 1.1.2 Molecularity 2 1.1.3 Reaction Extent 3 1.1.4 Molar Conversion 4 1.1.5 Types of Feed Composition in a Chemical Reaction 5 1.1.6 Limiting Reactant 6 1.1.7 Molar Balance in a Chemical Reaction 7 1.1.8 Relationship between Conversion and Physical Properties of the Reacting System 8 1.2 Reacting Systems 11 1.2.1 Mole Fraction, Weight Fraction and Molar Concentration 11 1.2.2 Partial Pressure 13 1.2.3 Isothermal Systems at Constant Density 13 1.2.3.1 Relationship between Partial Pressure (pA) and Conversion (xA) 16 1.2.3.2 Relationship between Partial Pressure (pA) and Total Pressure (P) 16 1.2.3.3 Relationship between Molar Concentration (CA) and Total Pressure (P) 16 1.2.4 Isothermal Systems at Variable Density 18 1.2.5 General Case of Reacting Systems 22 1.2.6 Kinetic Point of View of the Chemical Equilibrium 22 1.3 Concepts of Chemical Kinetics 24 1.3.1 Rate of Homogeneous Reactions 24 1.3.2 Power Law 26 1.3.2.1 Relationship between kp and kc 27 1.3.2.2 Units of kc and kp 27 1.3.3 Elemental and Nonelemental Reactions 29 1.3.4 Comments on the Concepts of Molecularity and Reaction Order 30 1.3.5 Dependency of k with Temperature 30 1.3.5.1 Arrhenius Equation 30 1.3.5.2 Frequency Factor and Activation Energy 32 1.3.5.3 Evaluation of the Parameters of the Arrhenius Equation 32 1.3.5.4 Modified Arrhenius Equation 42 1.4 Description of Ideal Reactors 43 1.4.1 Batch Reactors 43 1.4.1.1 Modes of Operation 44 1.4.1.2 Data Collection 46 1.4.1.3 Mass Balance 48 1.4.2 Continuous Reactors 49 1.4.2.1 SpaceTime and SpaceVelocity 50 1.4.2.2 Plug Flow Reactor 50 1.4.2.3 Continuous Stirred Tank Reactor 52 2 Irreversible Reactions of One Component 55 2.1 Integral Method 56 2.1.1 Reactions of Zero Order 58 2.1.2 Reactions of the First Order 59 2.1.3 Reaction of the Second Order 61 2.1.4 Reactions of the nth Order 64 2.2 Differential Method 69 2.2.1 Numerical Differentiation 71 2.2.1.1 Method of Approaching the Derivatives ( dCA/dt) to ( CA/ t) or (dxA/dt) to ( xA/ t) 71 2.2.1.2 Method of Finite Differences 72 2.2.1.3 Method of a Polynomial of the nth Order 74 2.2.2 Graphical Differentiation 74 2.2.2.1 Method of Area Compensation 74 2.2.2.2 Method of Approaching the Derivative ( dCA/dt) to ( CA/ t) 76 2.2.2.3 Method of Finite Differences 77 2.2.2.4 Method of a Polynomial of the nth Order 78 2.2.2.5 Method of Area Compensation 80 2.2.2.6 Summary of Results 82 2.3 Method of Total Pressure 83 2.3.1 Reactions of Zero Order 84 2.3.2 Reactions of the First Order 85 2.3.3 Reactions of the Second Order 85 2.3.4 Reactions of the nth Order 86 2.3.5 Differential Method with Data of Total Pressure 88 2.4 Method of the HalfLife Time 91 2.4.1 Reactions of Zero Order 92 2.4.2 Reactions of the First Order 92 2.4.3 Reaction of the Second Order 93 2.4.4 Reaction of the nth Order 93 2.4.5 Direct Method to Calculate k and n with Data of t1/2 95 2.4.6 Extension of the Method of HalfLife Time (t1/2) to Any Fractional Life Time (t1/m) 97 2.4.7 Calculation of Activation Energy with Data of HalfLife Time 97 2.4.8 Some Observations of the Method of HalfLife Time 99 2.4.8.1 Calculation of n with Two Data of t1/2Measured with Different CAo 99 2.4.8.2 Generalization of the Method of HalfLife Time for Any Reaction Order 101 3 Irreversible Reactions with Two or Three Components 103 3.1 Irreversible Reactions with Two Components 103 3.1.1 Integral Method 103 3.1.1.1 Method of Stoichiometric Feed Composition 104 3.1.1.2 Method of Nonstoichiometric Feed Composition 109 3.1.1.3 Method of a Reactant in Excess 117 3.1.2 Differential Method 120 3.1.2.1 Stoichiometric Feed Composition 120 3.1.2.2 Feed Composition with a Reactant in Excess 120 3.1.2.3 Nonstoichiometric Feed Compositions 121 3.1.3 Method of Initial Reaction Rates 123 3.2 Irreversible Reactions between Three Components 127 3.2.1 Case
 1: Stoichiometric Feed Composition 127 3.2.2 Case
 2: Nonstoichiometric Feed Composition 129 3.2.3 Case
 3: Feed Composition with One Reactant in Excess 130 3.2.4 Case
 4: Feed Composition with Two Reactants in Excess 131 4 Reversible Reactions 135 4.1 Reversible Reactions of First Order 135 4.2 Reversible Reactions of Second Order 139 4.3 Reversible Reactions with Combined Orders 146 5 Complex Reactions 153 5.1 Yield and Selectivity 153 5.2 Simultaneous or Parallel Irreversible Reactions 155 5.2.1 Simultaneous Reactions with the Same Order 155 5.2.1.1 Case
 1: Reactions with Only One Reactant 155 5.2.1.2 Case
 2: Reactions with Two Reactants 161 5.2.2 Simultaneous Reactions with Combined Orders 163 5.2.2.1 Integral Method 165 5.2.2.2 Differential Method 166 5.3 Consecutive or InSeries Irreversible Reactions 167 5.3.1 Consecutive Reactions with the Same Order 167 5.3.1.1 Calculation of CR max and t 171 5.3.1.2 Calculation of CR max and t for k1= k2 172 5.3.2 Consecutive Reactions with Combined Orders 174 6 Special Topics in Kinetic Modelling 179 6.1 Data Reconciliation 180 6.1.1 Data Reconciliation Method 181 6.1.2 Results and Discussion 182 6.1.2.1 Source of Data 182 6.1.2.2 Global Mass Balances 185 6.1.2.3 Outlier Determination 187 6.1.2.4 Data Reconciliation 187 6.1.2.5 Analysis of Results 189 6.1.3 Conclusions 195 6.2 Methodology for Sensitivity Analysis of Parameters 196 6.2.1 Description of the Method 198 6.2.1.1 Initialization of Parameters 199 6.2.1.2 Nonlinear Parameter Estimation 201 6.2.1.3 Sensitivity Analysis 201 6.2.1.4 Residual Analysis 202 6.2.2 Results and Discussion 202 6.2.2.1 Experimental Data and the Reaction Rate Model from the Literature 202 6.2.2.2 Initialization of Parameters 204 6.2.2.3 Results of Nonlinear Estimation 206 6.2.2.4 Sensitivity Analysis 207 6.2.2.5 Analysis of Residuals 210 6.2.3 Conclusions 210 6.3 Methods for Determining Rate Coefficients in Enzymatic Catalysed Reactions 211 6.3.1 The MichaelisMenten Model 213 6.3.1.1 Origin 213 6.3.1.2 Development of the Model 213 6.3.1.3 Importance of Vmax and Km 214 6.3.2 Methods to Determine the Rate Coefficients of the MichaelisMenten Equation 214 6.3.2.1 Linear Regression 214 6.3.2.2 Graphic Method 215 6.3.2.3 Integral Method 215 6.3.2.4 Nonlinear Regression 216 6.3.3 Application of the Methods 217 6.3.3.1 Experimental Data 217 6.3.3.2 Calculation of Kinetic Parameters 220 6.3.4 Discussion of Results 222 6.3.5 Conclusions 225 6.4 A Simple Method for Estimating Gasoline, Gas and Coke Yields in FCC Processes 226 6.4.1 Introduction 226 6.4.2 Methodology 227 6.4.2.1 Choosing the Kinetic Models 227 6.4.2.2 Reaction Kinetics 228 6.4.2.3 Estimation of Kinetic Parameters 229 6.4.2.4 Evaluation of Products Yields 230 6.4.2.5 Advantages and Limitations of the Methodology 230 6.4.3 Results and Discussion 231 6.4.4 Conclusions 234 6.5 Estimation of Activation Energies during Hydrodesulphurization of Middle Distillates 234 6.5.1 Introduction 234 6.5.2 Experiments 235 6.5.3 Results and Discussion 236 6.5.3.1 Experimental Results 236 6.5.3.2 Estimation of Kinetic Parameters 237 6.5.3.3 Effect of Feed Properties on Kinetic Parameters 240 6.5.4 Conclusions 241 Problems 243 Nomenclature 273 References 277 Index 283.
 (source: Nielsen Book Data)
 Publisher's summary

A practical approach to chemical reaction kinetics from basic concepts to laboratory methods featuring numerous realworld examples and case studies This book focuses on fundamental aspects of reaction kinetics with an emphasis on mathematical methods for analyzing experimental data and interpreting results. It describes basic concepts of reaction kinetics, parameters for measuring the progress of chemical reactions, variables that affect reaction rates, and ideal reactor performance. Mathematical methods for determining reaction kinetic parameters are described in detail with the help of realworld examples and fullyworked stepbystep solutions. Both analytical and numerical solutions are exemplified. The book begins with an introduction to the basic concepts of stoichiometry, thermodynamics, and chemical kinetics. This is followed by chapters featuring indepth discussions of reaction kinetics; methods for studying irreversible reactions with one, two and three components; reversible reactions; and complex reactions. In the concluding chapters the author addresses reaction mechanisms, enzymatic reactions, data reconciliation, parameters, and examples of industrial reaction kinetics. Throughout the book industrial case studies are presented with stepbystep solutions, and further problems are provided at the end of each chapter. * Takes a practical approach to chemical reaction kinetics basic concepts and methods * Features numerous illustrative case studies based on the author s extensive experience in the industry * Provides essential information for chemical and process engineers, catalysis researchers, and professionals involved in developing kinetic models * Functions as a student textbook on the basic principles of chemical kinetics for homogeneous catalysis * Describes mathematical methods to determine reaction kinetic parameters with the help of industrial case studies, examples, and stepbystep solutions Chemical Reaction Kinetics is a valuable working resource for academic researchers, scientists, engineers, and catalyst manufacturers interested in kinetic modeling, parameter estimation, catalyst evaluation, process development, reactor modeling, and process simulation. It is also an ideal textbook for undergraduate and graduatelevel courses in chemical kinetics, homogeneous catalysis, chemical reaction engineering, and petrochemical engineering, biotechnology.
(source: Nielsen Book Data)
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Bibliographic information
 Publication date
 2017
 Copyright date
 2017
 ISBN
 9781119226666 electronic book
 111922666X electronic book
 9781119226659 electronic book
 1119226651 electronic book
 9781119227007
 1119227003
 9781119226642 hardcover