Modeling of Chemical Kinetics and Reactor Design
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Table of contents
- Cover
- Copyright Pageiv
- Contentsvii
- Prefacexiii
- Introductionxvii
- Chapter 1. Reaction Mechanisms and Rate Expressions1
- Introduction1
- Typical Reaction Mechanisms5
- Reaction Mechanisms8
- Elementary and Non-Elementary Reactions9
- Types of Intermediate10
- The Arrhenius Equation and the Collision Theory12
- Transition State Theory15
- Chain Reactions16
- Catalytic Reactions21
- Guidelines to Formulating Reaction Mechanism32
- Testing Kinetic Models34
- Chain Length37
- References58
- Chapter 2. Thermodynamics of Chemical Reactions59
- Introduction59
- Chemical Equilibrium60
- Criteria for Equilibrium63
- Reaction Equilibrium64
- Ideal Gas Mixtures65
- Real Gases„Ideal Gaseous Solutions65
- Real Gases67
- Liquid State69
- Determining the Fugacity and the Fugacity Coefficient70
- Partial Molar Quantities72
- Effect of Temperature on the Equilibrium Constant74
- Heats of Reaction75
- Heat Capacities of Gases80
- Heats of Formation80
- References93
- Appendix94
- Chapter 3. Reaction Rate Expression109
- Introduction109
- Reaction Rate Equation110
- Reaction Orders114
- Determining the Order of Reactions116
- Empirical Rate Equations of the nth Order129
- Method of Half-Life t1/2130
- Parallel Reactions134
- Homogeneous Catalyzed Reactions137
- Autocatalytic Reactions138
- Irreversible Reactions in Series140
- First Order Reversible Reactions146
- Second Order Reversible Reactions150
- General Reversible Reactions151
- Simultaneous Irreversible Side Reaction152
- Pseudo-Order Reaction154
- Practical Measurements of Reaction Rates155
- Regression Analysis171
- Weighted Least Squares Analysis173
- Problems and Errors in Fitting Rate Models175
- References216
- Chapter 4. Industrial and Laboratory Reactors218
- Introduction218
- Batch Isothermal Perfectly Stirred Reactor220
- Semi-Batch Reactors222
- Continuous Flow Isothermal Perfectly Stirred Tank Reactor226
- Continuous Isothermal Plug Flow Tubular Reactor227
- Continuous Multiphase Reactors230
- Fluidized Bed System232
- Fluid Catalytic Cracking (FCC) Unit234
- Deep Catalytic Cracking Unit235
- Determining Laboratory Reactors243
- Guidelines for Selecting Batch Processes254
- Guidelines for Selecting Batch Processes254
- References259
- Chapter 5. Introduction to Reactor Design Fundamentals for Ideal Systems260
- Introduction260
- A General Approach262
- Ideal Isothermal Reactors264
- Numerical Methods for Reactor Systems Design279
- Reversible Series Reactions287
- The Semibatch Reactor306
- Continuous Flow Stirred Tank Reactor (CFSTR)312
- Multi-Stage Continuous Flow Stirred Tank Reactor327
- Equal Size CFSTR In Series334
- Space Time (ST) and Space Velocity (SV)349
- Fractional Conversion, Yield, and Selectivity in Reactors351
- Relationship Between Conversion, Selectivity, and Yield353
- Plug Flow Reactor362
- Heterogeneous Tubular Reactor371
- Design Equation for Systems of Variable Density372
- Design Equations for Heterogeneous Reactions375
- Comparison of Ideal Reactors387
- CFSTR and Plug Flow Systems396
- Dynamic Behavior of Ideal Systems400
- Flow Recycle Reactor410
- References423
- Chapter 6. Non-Isothermal Reactors424
- Introduction424
- Operating Temperature, Reaction Types, and Temperature425
- Effect of Operating Parameters on Equilibrium Conversion429
- Energy Balance and Heat of Reaction429
- Energy Transferred between the System and Surroundings434
- Batch Reactor457
- Plug Flow Reactor472
- Autothermal Reactors477
- Conversion in Ammonia Synthesis478
- Two-Dimensional Tubular (Plug Flow) Reactor492
- Pressure Drop (ΔP) in Tubular (Plug Flow) Reactors494
- Thermal Behaviors in Flow Systems500
- Exothermic Reactions in CFSTRs504
- Thermal Behavior of a Tubular Flow Reactor507
- Variable Coolant Temperature in a CFSTR515
- Optimal Design of Non-Isothermal Reactors518
- Mimimum Reactor Volume at the Optimum Temperature Progression (OTP) of a Single CFSTR with a Reversi543
- Optimum Reactor Size546
- References551
- Chapter 7. Fluid Mixing in Reactors552
- Introduction552
- Mixing and Agitation of Fluids553
- Similarity570
- Mixing Time Correlation578
- Scale-up of Mixing Systems584
- Static Mixers597
- Heat Transfer in Agitated Vessels615
- Liquid-Solid Agitation634
- Batch Heating and Cooling of Fluids636
- Design of Mixing Systems656
- References659
- Chapter 8. Residence Time Distributions in Flow Reactors663
- Introduction663
- The Residence Time Distribution Functions and their Relationships664
- Determining RTD from Experimental Tracer Curves680
- Analysis of RTD from Pulse Input688
- Residence Time Distribution for a Laminar Flow Tubular Reactor708
- E- and F-Curves for a Series of Stirred Tank Reactors713
- RTD Functions for CSTRs Where N Is Not an Integer721
- The Dispersion Model723
- Comparison of Tank In Series (TIS) and Dispersion Plug Flow (DPF) Models746
- Residence Time Distribution in a Static Mixer747
- Glossary756
- References760
- Chapter 9. Models for Non-Ideal Systems762
- Introduction762
- Basics of Non-Ideal Flow762
- Segregated Flow Model764
- Complete Segregation Model with Side Exits770
- Maximum Mixedness Model (MMM)772
- Effect of Micromixing on Conversion774
- References782
- Chapter 10. Application of Computational Fluid Dynamics and Computational Fluid Mixing in Reactors783
- Introduction783
- Theory and Fluid Flow Equations786
- Turbulence on Time-Averaged Navier-Stokes Equations792
- Time-Dependent Turbulent Mixing and Chemical Reaction in Stirred Tanks794
- References and Recommended Reading810
- Nomenclature810
- Improve Reactors Via Computational Fluid Dynamics811
- References828
- Chapter 11. Biochemical Reaction830
- Introduction830
- Kinetics of Enzyme-Catalyzed Reactions831
- Models of Enzyme Kinetics834
- Enzyme Kinetics in the Presence of an Inhibitor851
- Fermentation853
- Design of Biological Reactors855
- Vessel Design and Aspect Ratio857
- Types of Operation863
- Cell Growth863
- Modeling Biological Reactors868
- General Model for a Single Vessel872
- The Chemostat876
- Batch Fermenter884
- Fed-Batch Reactor887
- Scale-up of Bioreactors889
- Nomenclature898
- Glossary899
- References908
- Chapter 12. Safety in Chemical Reaction Engineering910
- Introduction910
- Hazard Evaluation in the Chemical Process Industries911
- Hazard Assessment Procedures916
- Thermal Runaway Chemical Reaction Hazards919
- The φ-Factor920
- Onset Temperature923
- Test Instruments926
- Two-Phase Flow Relief Sizing for Runaway Reaction950
- Vent Sizing Methods963
- Discharge System973
- Inherently Safe Plants in Reactor Systems984
- Hazard and Operability Studies (HAZOP)991
- Glossary1010
- References1018
- Appendix1022
- Chapter 13. Scale-Up in Reactor Design1034
- Introduction1034
- Development and Scale-Up of Reactors1036
- Similarity Criteria1037
- Scale-Up in Relation to Various Factors1037
- Heat Effect1038
- Coefficients of Process Stability1039
- Dimensional Analysis and Scale-Up Equations1040
- Mathematical Modeling1044
- Scale-Up of a Batch Reactor1047
- Heat Transfer Model1057
- Jacket Zoning of a Batch Reactor1065
- The Outlet Temperature of a Scaled-Up Batch System1070
- Aspect Ratio (R) in Jacket Zoning and Scale-Up of a Batch Reactor1074
- Nomenclature1079
- References1080
- Nomenclature1082
- Index1089
- About the Author1096
Selecting the best type of reactor for any particular chemical reaction, taking into consideration safety, hazard analysis, scale-up, and many other factors is essential to any industrial problem. An understanding of chemical reaction kinetics and the design of chemical reactors is key to the success of the of the chemist and the chemical engineer in such an endeavor. This valuable reference volume conveys a basic understanding of chemical reactor design methodologies, incorporating control, hazard analysis, and other topics not covered in similar texts. In addition to covering fluid mixing, the treatment of wastewater, and chemical reactor modeling, the author includes sections on safety in chemical reaction and scale-up, two topics that are often neglected or overlooked.
As a real-world introduction to the modeling of chemical kinetics and reactor design, the author includes a case study on ammonia synthesis that is integrated throughout the text. The text also features an accompanying CD, which contains computer programs developed to solve modeling problems using numerical methods. Students, chemists, technologists, and chemical engineers will all benefit from this comprehensive volume.
Shows readers how to select the best reactor design, hazard analysis, and safety in design methodology
Features computer programs developed to solve modeling problems using numerical methods
As a real-world introduction to the modeling of chemical kinetics and reactor design, the author includes a case study on ammonia synthesis that is integrated throughout the text. The text also features an accompanying CD, which contains computer programs developed to solve modeling problems using numerical methods. Students, chemists, technologists, and chemical engineers will all benefit from this comprehensive volume.
Shows readers how to select the best reactor design, hazard analysis, and safety in design methodology
Features computer programs developed to solve modeling problems using numerical methods