Elements of Chemical Reaction Engineering,

Cover
Half Title
Title Page
Copyright
Dedication
Contents
Introduction
About the Author
Chapter 1. Mole Balances
	1.1 The Rate of Reaction, –rA
	1.2 The General Mole Balance Equation (GMBE)
	1.3 Batch Reactors (BRs)
	1.4 Continuous-Flow Reactors
		1.4.1 Continuous-Stirred Tank Reactor (CSTR)
		1.4.2 Tubular Reactor
		1.4.3 Packed-Bed Reactor (PBR)
		1.4.4 Well-Mixed “Fluidized” Catalytic Bed Reactor
	1.5 Industrial Reactors
	1.6 And Now… A Word from Our Sponsor—Safety 1 (AWFOS–S1 Safety)
		1.6.1 What Is Chemical Process Safety?
		1.6.2 Why Study Process Safety?
Chapter 2. Conversion And Reactor Sizing
	2.1 Definition of Conversion
	2.2 Batch Reactor Design Equations
	2.3 Design Equations for Flow Reactors
		2.3.1 CSTR (Also Known as a Backmix Reactor or a Vat)
		2.3.2 Tubular Flow Reactor (PFR)
		2.3.3 Packed-Bed Reactor (PBR)
	2.4 Sizing Continuous-Flow Reactors
	2.5 Reactors in Series
		2.5.1 CSTRs in Series
		2.5.2 PFRs in Series
		2.5.3 Combinations of CSTRs and PFRs in Series
		2.5.4 Comparing the CSTR and PFR Volumes and Reactor Sequencing
	2.6 Some Further Definitions
		2.6.1 Space Time
		2.6.2 Space Velocity
	2.7 And Now… A Word from Our Sponsor—Safety 2 (AWFOS–S2 The NFPA Diamond)
Chapter 3. Rate Laws
	3.1 Basic Definitions
		3.1.1 Relative Rates of Reaction
	3.2 The Rate Law
		3.2.1 Power Law Models and Elementary Rate Laws
		3.2.2 Nonelementary Rate Laws
		3.2.3 Reversible Reactions
	3.3 The Reaction-Rate Constant
		3.3.1 The Rate Constantkand Its Temperature Dependence
		3.3.2 Interpretation of the Activation Energy
		3.3.3 The Arrhenius Plot
	3.4 Molecular Simulations
		3.4.1 Historical Perspective
		3.4.2 Stochastic Modeling of Reactions
	3.5 Present Status of Our Approach to Reactor Sizing and Design
	3.6 And Now… A Word from Our Sponsor—Safety 3 (AWFOS–S3 The GHS Diamond)
Chapter 4. Stoichiometry
	4.1 Batch Reactors (BRs)
		4.1.1 Batch Concentrations for the Generic Reaction, Equation (2-2)
	4.2 Flow Systems
		4.2.1 Equations for Concentrations in Flow Systems
		4.2.2 Liquid-Phase Concentrations
		4.2.3 Gas-Phase Concentrations
	4.3 Reversible Reactions and Equilibrium Conversion
	4.4 And Now… A Word from Our Sponsor—Safety 4 (AWFOS–S4 The Swiss Cheese Model)
Chapter 5. Isothermal Reactor Design: Conversion
	5.1 Design Structure for Isothermal Reactors
	5.2 Batch Reactors (BRs)
		5.2.1 Batch Reaction Times
	5.3 Continuous-Stirred Tank Reactors (CSTRs)
		5.3.1 A Single CSTR
		5.3.2 CSTRs in Series
	5.4 Tubular Reactors
		5.4.1 Liquid-Phase Reactions in a PFR υ=υ0
		5.4.2 Gas-Phase Reactions in a PFR [υ=υ0(1 +εX) (T/T0)(P0/P)]
		5.4.3 Effect ofεon Conversion
	5.5 Pressure Drop in Reactors
		5.5.1 Pressure Drop and the Rate Law
		5.5.2 Flow Through a Packed Bed
		5.5.3 Pressure Drop in Pipes
		5.5.4 Analytical Solution for Reaction with Pressure Drop
		5.5.5 Robert the Worrier Wonders:What If…
	5.6 Synthesizing the Design of a Chemical Plant
	5.7 And Now… A Word from Our Sponsor—Safety 5 (AWFOS–S5 A Safety Analysis of the Incident Algorithm)
Chapter 6. Isothermal Reactor Design: Moles And Molar Flow Rates
	6.1 The Moles and Molar Flow Rate Balance Algorithms
	6.2 Mole Balances on CSTRs, PFRs, PBRs, and Batch Reactors
		6.2.1 Liquid Phase
		6.2.2 Gas Phase
	6.3 Application of the PFR Molar Flow Rate Algorithm to a Microreactor
	6.4 Membrane Reactors
	6.5 Unsteady-State Operation of Stirred Reactors
	6.6 Semibatch Reactors
		6.6.1 Motivation for Using a Semibatch Reactor
		6.6.2 Semibatch Reactor Mole Balances
		6.6.3 Equilibrium Conversion
	6.7 And Now… A Word from Our Sponsor—Safety 6 (AWFOS–S6 The BowTie Diagram)
Chapter 7. Collection And Analysis Of Rate Data
	7.1 The Algorithm for Data Analysis
	7.2 Determining the Reaction Order for Each of Two Reactants Using the Method of Excess
	7.3 Integral Method
	7.4 Differential Method of Analysis
		7.4.1 Graphical Differentiation Method
		7.4.2 Numerical Method
		7.4.3 Finding the Rate-Law Parameters
	7.5 Nonlinear Regression
		7.5.1 Concentration–Time Data
		7.5.2 Model Discrimination
	7.6 Reaction-Rate Data from Differential Reactors
	7.7 Experimental Planning
	7.8 And Now… A Word from Our Sponsor—Safety 7 (AWFOS–S7 Laboratory Safety)
Chapter 8. Multiple Reactions
	8.1 Definitions
		8.1.1 Types of Reactions
		8.1.2 Selectivity
		8.1.3 Yield
		8.1.4 Conversion
	8.2 Algorithm for Multiple Reactions
		8.2.1 Modifications to the Chapter 6 CRE Algorithm for Multiple Reactions
	8.3 Parallel Reactions
		8.3.1 Selectivity
		8.3.2 Maximizing the Desired Product for One Reactant
		8.3.3 Reactor Selection and Operating Conditions
	8.4 Reactions in Series
	8.5 Complex Reactions
		8.5.1 Complex Gas-Phase Reactions in a PBR
		8.5.2 Complex Liquid-Phase Reactions in a CSTR
		8.5.3 Complex Liquid-Phase Reactions in a Semibatch Reactor
	8.6 Membrane Reactors to Improve Selectivity in Multiple Reactions
	8.7 Sorting It All Out
	8.8 The Fun Part
	8.9 And Now… A Word from Our Sponsor—Safety 8 (AWFOS–S8 The Fire Triangle)
		8.9.1 The Fire Triangle
		8.9.2 Defining Some Important Terms
		8.9.3 Ways to Prevent Fires
		8.9.4 Ways to Protect from Fires
Chapter 9. Reaction Mechanisms, Pathways, Bioreactions, And Bioreactors
	9.1 Active Intermediates and Nonelementary Rate Laws
		9.1.1 Pseudo-Steady-State Hypothesis (PSSH)
		9.1.2 If Two Molecules Must Collide, How Can the Rate Law Be First Order?
		9.1.3 Searching for a Mechanism
		9.1.4 Chain Reactions
	9.2 Enzymatic Reaction Fundamentals
		9.2.1 Enzyme–Substrate Complex
		9.2.2 Mechanisms
		9.2.3 Michaelis–Menten Equation
		9.2.4 Batch Reactor Calculations for Enzyme Reactions
	9.3 Inhibition of Enzyme Reactions
		9.3.1 Competitive Inhibition
		9.3.2 Uncompetitive Inhibition
		9.3.3 Noncompetitive Inhibition (Mixed Inhibition)
		9.3.4 Substrate Inhibition
	9.4 Bioreactors and Biosynthesis
		9.4.1 Cell Growth
		9.4.2 Rate Laws
		9.4.3 Stoichiometry
		9.4.4 Mass Balances
		9.4.5 Chemostats
		9.4.6 CSTR Bioreactor Operation
		9.4.7 Washout
	9.5 And Now… A Word from Our Sponsor—Safety 9 (AWFOS–S9 Process Safety Triangle)
		9.5.1 Levels of the Process Safety Triangle
		9.5.2 Application to Process Safety
		9.5.3 Examples of Process Safety Triangle
Chapter 10. Catalysis And Catalytic Reactors
	10.1 Catalysts
		10.1.1 Definitions
		10.1.2 Catalyst Properties
		10.1.3 Catalytic Gas–Solid Interactions
		10.1.4 Classification of Catalysts
	10.2 Steps in a Catalytic Reaction
		10.2.1 Mass Transfer Step 1: Diffusion from the Bulk to the External Surface of the Catalyst—An Overview
		10.2.2 Mass Transfer Step 2: Internal Diffusion—An Overview
		10.2.3 Adsorption Isotherms
		10.2.4 Surface Reaction
		10.2.5 Desorption
		10.2.6 The Rate-Limiting Step
	10.3 Synthesizing a Rate Law, Mechanism, and Rate-Limiting Step
		10.3.1 Is the Adsorption of Cumene Rate-Limiting?
		10.3.2 Is the Surface Reaction Rate-Limiting?
		10.3.3 Is the Desorption of Benzene the Rate-Limiting Step (RLS)?
		10.3.4 Summary of the Cumene Decomposition
		10.3.5 Reforming Catalysts
		10.3.6 Rate Laws Derived from the Pseudo-Steady-State Hypothesis (PSSH)
		10.3.7 Temperature Dependence of the Rate Law
	10.4 Heterogeneous Data Analysis for Reactor Design
		10.4.1 Deducing a Rate Law from the Experimental Data
		10.4.2 Finding a Mechanism Consistent with Experimental Observations
		10.4.3 Evaluation of the Rate-Law Parameters
		10.4.4 Reactor Design
	10.5 Reaction Engineering in Microelectronic Fabrication
		10.5.1 Overview
		10.5.2 Chemical Vapor Deposition (CVD)
	10.6 Model Discrimination
	10.7 Catalyst Deactivation
		10.7.1 Types of Catalyst Deactivation
		10.7.2 Decay in Packed-Bed Reactors
	10.8 Reactors That Can Be Used to Help Offset Catalyst Decay
		10.8.1 Temperature–Time Trajectories
		10.8.2 Moving-Bed Reactors
		10.8.3 Straight-Through Transport Reactors (STTR)
	10.9 And Now… A Word from Our Sponsor—Safety 10 (AWFOS–S10 Exxon Mobil Torrance Refinery Explosion Involving a Straight–Through Transport Reactor [STTR])
Chapter 11. Nonisothermal Reactor Design: The Steady-state Energy Balance And Adiabatic Pfr Applications
	11.1 Rationale
	11.2 The Energy Balance
		11.2.1 First Law of Thermodynamics
		11.2.2 Evaluating the Work Term
		11.2.3 Overview of Energy Balances
	11.3 The User-Friendly Energy Balance Equations
		11.3.1 Dissecting the Steady-State Molar Flow Rates to Obtain the Heat of Reaction
		11.3.2 Dissecting the Enthalpies
		11.3.3 Relating ˜HRx(T), ˜H˚Rx (TR), and ˜CP
	11.4 Adiabatic Operation Q=O
		11.4.1 Adiabatic Energy Balance
		11.4.2 Adiabatic Tubular Reactor
	11.5 Adiabatic Equilibrium Conversion
		11.5.1 Equilibrium Conversion
	11.6 Reactor Staging with Interstage Cooling or Heating
		11.6.1 Exothermic Reactions
		11.6.2 Endothermic Reactions
	11.7 Optimum Feed Temperature
	11.8 And Now… A Word from Our Sponsor—Safety 11 (AWFOS–S11 Acronyms)
Chapter 12. Steady-State Nonisothermal Reactor Design: Flow Reactors With Heat Exchange
	12.1 Steady-State Tubular Reactor with Heat Exchange
		12.1.1 Deriving the Energy Balance for a PFR
		12.1.2 Applying the Algorithm to Flow Reactors with Heat Exchange
	12.2 Balance on the Heat-Transfer Fluid
		12.2.1 Co-Current Flow
		12.2.2 Countercurrent Flow
	12.3 Examples of the Algorithm for PFR/PBR Design with Heat Effects
		12.3.1 Applying the Algorithm to an Exothermic Reaction
		12.3.2 Applying the Algorithm to an Endothermic Reaction
	12.4 CSTR with Heat Effects
		12.4.1 Heat Added to the Reactor, Q
	12.5 Multiple Steady States (MSS)
		12.5.1 Heat-Removed Term, R(T)
		12.5.2 Heat-Generated Term, G(T)
		12.5.3 Ignition–Extinction Curve
	12.6 Nonisothermal Multiple Chemical Reactions
		12.6.1 Energy Balance for Multiple Reactions in Plug-Flow Reactors
		12.6.2 Energy Balance for Multiple Reactions in a CSTR
		12.6.3 Series Reactions in a CSTR
		12.6.4 Complex Reactions in a PFR
	12.7 Radial and Axial Temperature Variations in a Tubular Reactor
	12.8 And Now… A Word from Our Sponsor—Safety 12 (AWFOS–S12 Safety Statistics)
		12.8.1 The Process Safety Across the Chemical Engineering Curriculum Web site
		12.8.2 Safety Statistics
		12.8.3 Additional Resources CCPS and SAChE
Chapter 13. Unsteady-State Nonisothermal Reactor Design
	13.1 The Unsteady-State Energy Balance
	13.2 Energy Balance on Batch Reactors (BRs)
		13.2.1 Adiabatic Operation of a Batch Reactor
		13.2.2 Case History of a Batch Reactor with Interrupted Isothermal Operation Causing a Runaway Reaction
	13.3 Batch and Semibatch Reactors with a Heat Exchanger
		13.3.1 Startup of a CSTR
		13.3.2 Semibatch Operation
	13.4 Nonisothermal Multiple Reactions
	13.5 And Now… A Word from Our Sponsor—Safety 13 (AWFOS–S13 Safety Analysis of the T2 Laboratories Incident)
Chapter 14. Mass Transfer Limitations In Reacting Systems
	14.1 Diffusion Fundamentals
		14.1.1 Definitions
		14.1.2 Molar Flux: WA
		14.1.3 Fick’s First Law
	14.2 Binary Diffusion
		14.2.1 Evaluating the Molar Flux
		14.2.2 Diffusion and Convective Transport
		14.2.3 Boundary Conditions
		14.2.4 Temperature and Pressure Dependence of DAB
	14.3 Modeling Diffusion with Chemical Reaction
		14.3.1 Diffusion through a Stagnant Film to a Particle
	14.4 The Mass Transfer Coefficient
	14.5 Mass Transfer to a Single Particle
		14.5.1 First-Order Rate Laws
		14.5.2 Limiting Regimes
	14.6 The Shrinking Core Model
		14.6.1 Dust Explosions, Particle Dissolution, and Catalyst Regeneration
	14.7 Mass Transfer–Limited Reactions in Packed Beds
	14.8 Robert the Worrier
	14.9 What If . . . ? (Parameter Sensitivity)
	14.10 And Now… A Word from Our Sponsor—Safety 14 (AWFOS–S14 Sugar Dust Explosion)
Chapter 15. Diffusion And Reaction
	15.1 Diffusion and Reactions in Homogeneous Systems
	15.2 Diffusion and Reactions in Spherical Catalyst Pellets
		15.2.1 Effective Diffusivity
		15.2.2 Derivation of the Differential Equation Describing Diffusion and Reaction in a Single Spherical Catalyst Pellet
		15.2.3 Writing the Diffusion with the Catalytic Reaction Equation in Dimensionless Form
		15.2.4 Solution to the Differential Equation for a First-Order Reaction
	15.3 The Internal Effectiveness Factor
		15.3.1 Isothermal First-Order Catalytic Reactions
		15.3.2 Effectiveness Factors with Volume Change with Reaction
		15.3.3 Internal-Diffusion-Limited Reactions Other Than First Order
		15.3.4 Weisz–Prater Criterion for Internal Diffusion Limitations
	15.4 Falsified Kinetics
	15.5 Overall Effectiveness Factor
	15.6 Estimation of Diffusion- and Reaction-Limited Regimes
		15.6.1 Mears Criterion for External Diffusion Limitations
	15.7 Mass Transfer and Reaction in a Packed Bed
	15.8 Determination of Limiting Situations from Reaction-Rate Data
	15.9 Multiphase Reactors in the Professional Reference Shelf
		15.9.1 Slurry Reactors
		15.9.2 Trickle Bed Reactors
	15.10 Fluidized Bed Reactors
	15.11 Chemical Vapor Deposition (CVD)
	15.12 And Now… A Word from Our Sponsor—Safety 15 (AWFOS–S15 Critical Thinking Questions Applied to Safety)
Chapter 16. Residence Time Distributions Of Chemical Reactors
	16.1 General Considerations
		16.1.1 Residence Time Distribution (RTD) Function
	16.2 Measurement of the RTD
		16.2.1 Pulse Input Experiment
		16.2.2 Step Tracer Experiment
	16.3 Characteristics of the RTD
		16.3.1 Integral Relationships
		16.3.2 Mean Residence Time
		16.3.3 Other Moments of the RTD
		16.3.4 Normalized RTD Function, E
		16.3.5 Internal-Age Distribution, I
	16.4 RTD in Ideal Reactors
		16.4.1 RTDs in Batch and Plug-Flow Reactors
		16.4.2 Single-CSTR RTD
		16.4.3 Laminar-Flow Reactor (LFR)
	16.5 PFR/CSTR Series RTD
	16.6 Diagnostics and Troubleshooting
		16.6.1 General Comments
		16.6.2 Simple Diagnostics and Troubleshooting Using the RTD for Ideal Reactors
	16.7 And Now… A Word from Our Sponsor—Safety 16 (AWFOS–S16 Critical Thinking Actions)
Chapter 17. Predicting Conversion Directly From The Residence Time Distribution
	17.1 Modeling Nonideal Reactors Using the RTD
		17.1.1 Modeling and Mixing Overview
		17.1.2 Mixing
	17.2 Zero Adjustable Parameter Models
		17.2.1 Segregation Model
		17.2.2 Maximum Mixedness Model
	17.3 Using Software Packages Such as Polymath to Find Maximum Mixedness Conversion
		17.3.1 Comparing Segregation and Maximum Mixedness Predictions
	17.4 Tanks-in-Series One Parameter Model, n
		17.4.1 Find the Number of T-I-S to Model the Real Reactor
		17.4.2 Calculating Conversion for the T-I-S Model
		17.4.3 Tanks-in-Series versus Segregation for a First-Order Reaction
	17.5 RTD and Multiple Reactions
		17.5.1 Segregation Model
		17.5.2 Maximum Mixedness
	17.6 And Now… A Word from Our Sponsor—Safety 17 (AWFOS–S17 Brief Case History on an Air Preheater)
Chapter 18. Models For Nonideal Reactors
	18.1 Some Guidelines for Developing Models
		18.1.1 One-Parameter Models
		18.1.2 Two-Parameter Models
	18.2 Flow and Axial Dispersion of Inert Tracers in Isothermal Reactors
		18.2.1 Balances on Inert Tracers
		18.2.2 Boundary Conditions for Flow and Reaction
	18.3 Flow, Reaction, and Axial Dispersion
		18.3.1 Balance Equations
		18.3.2 Solution for a Closed-Closed System
	18.4 Flow, Reaction, and Axial Dispersion in Isothermal Laminar-Flow Reactors and Finding Meno
		18.4.1 Determine the Dispersion Coefficient (Da) and the Péclet Number (Per)
		18.4.2 Correlations for Da
		18.4.3 Dispersion in Packed Beds
		18.4.4 Experimental Determination of Da
	18.5 Tanks-in-Series Model versus Dispersion Model
	18.6 Numerical Solutions to Flows with Dispersion and Reaction
	18.7 Nonisothermal Flow with Radial and Axial Variations in a Tubular Reactor
		18.7.1 Molar Flux
		18.7.2 Energy Flux
		18.7.3 Energy Balance
	18.8 Two-Parameter Models—Modeling Real Reactors with Combinations of Ideal Reactors
		18.8.1 Real CSTR Modeled Using Bypassing and Dead Space
		18.8.2 Real CSTR Modeled as Two CSTRs with Interchange
		18.8.3 Other Models of Nonideal Reactors Using CSTRs and PFRs
		18.8.4 Applications to Pharmacokinetic Modeling
	18.9 And Now… A Word from Our Sponsor—Safety 18 (AWFOS–S18 An Algorithm for Management of Change (MoC))
Appendix A. Numerical Techniques
	A.1 Useful Integrals in Chemical Reactor Design
	A.2 Equal-Area Graphical Differentiation
	A.3 Solutions to Differential Equations
		A.3.A First-Order Ordinary Differential Equations
		A.3.B Coupled Differential Equations
		A.3.C Second-Order Ordinary Differential Equations
	A.4 Numerical Evaluation of Integrals
	A.5 Semi-Log Graphs
	A.6 Software Packages
Appendix B. Ideal Gas Constant And Conversion Factors
Appendix C. Thermodynamic Relationships Involving The Equilibrium Constant
Appendix D. Software Packages
	D.1 Polymath
		D.1.A About Polymath (http://www.umich.edu/~elements/6e/software/polymath.html)
		D.1.B Polymath Tutorials (http://www.umich.edu/~elements/6e/software/polymath-tutorial.html)
		D.1.C Living Example Problems (LEPs)
	D.2 Wolfram
	D.3 Python
	D.4 MATLAB
	D.5 Excel
	D.6 COMSOL (http://www.umich.edu/~elements/6e/12chap/comsol.html)
	D.7 Aspen
	D.8 Visual Encyclopedia of Equipment—Reactors Section
	D.9 Reactor Lab
Appendix E. Rate-Law Data
Appendix F. Nomenclature
Appendix G. Open-Ended Problems
	G.1 ChemE Car
	G.2 Effective Lubricant Design
	G.3 Peach Bottom Nuclear Reactor
	G.4 Underground Wet Oxidation
	G.5 Hydrodesulfurization Reactor Design
	G.6 Continuous Bioprocessing
	G.7 Methanol Synthesis
	G.8 Cajun Seafood Gumbo
	G.9 Alcohol Metabolism
	G.10 Methanol Poisoning
	G.11 Safety
Appendix H. Use Of Computational Chemistry Software Packages
	H.1 Computational Chemical Reaction Engineering
Appendix I. How To Use The Cre Web Resources
	I.1 CRE Web Resources Components
Index
	A
	B
	C
	D
	E
	F
	G
	H
	I
	J
	K
	L
	M
	N
	O
	P
	Q
	R
	S
	T
	U
	V
	W
	Y
	Z
Credits