Advanced data analysis and modelling in chemical engineering /

Advanced Data Analysis and Modeling in Chemical Engineering provides the mathematical foundations of different areas of chemical engineering and describes typical applications. The book presents the key areas of chemical engineering, their mathematical foundations, and corresponding modeling techniq...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autores principales: Constales, D. (Autor), �I�Ablonski�i, G. S. (Grigori�i Semenovich) (Autor), D'hooge, Dagmar R. (Autor), Thybaut, Joris W. (Autor), Marin, Guy B. (Autor)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam, Netherlands : Elsevier, [2016]
Temas:
Chemical engineering > Mathematics.
G�enie chimique > Math�ematiques.
SCIENCE > Chemistry > Industrial & Technical.
TECHNOLOGY & ENGINEERING > Chemical & Biochemical.
Chemical engineering > Mathematics
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Front Cover
  • Advanced Data Analysis and Modelling in Chemical Engineering
  • Copyright
  • Contents
  • Preface
  • Our Team
  • Chapter 1: Introduction
  • 1.1. Chemistry and Mathematics: Why They Need Each Other
  • 1.2. Chemistry and Mathematics: Historical Aspects
  • 1.3. Chemistry and Mathematics: New Trends
  • 1.4. Structure of This Book and Its Building Blocks
  • Chapter 2: Chemical Composition and Structure: Linear Algebra
  • 2.1. Introduction
  • 2.2. The Molecular Matrix and Augmented Molecular Matrix
  • 2.2.1. The Molecular Matrix
  • 2.2.2. Application of the Molecular Matrix to Element Balances
  • 2.2.3. Remarks
  • 2.3. The Stoichiometric Matrix
  • 2.3.1. Application of the Stoichiometric Matrix to Reactions
  • 2.3.2. The Augmented Stoichiometric Matrix
  • 2.3.2.1. How to find the key and nonkey reactions
  • 2.3.2.2. Enthalpy change and equilibrium coefficients
  • 2.4. Horiuti Numbers
  • 2.5. Summary
  • Appendix. The RREF in Python
  • Chapter 3: Complex Reactions: Kinetics and Mechanisms
  • Ordinary Differential Equations
  • Graph Theory
  • 3.1. Primary Analysis of Kinetic Data
  • 3.1.1. Introduction
  • 3.1.2. Types of Reactors for Kinetic Experiments
  • 3.1.3. Requirements of the Experimental Information
  • 3.2. Material Balances: Extracting the Net Rate of Production
  • 3.2.1. Transport in Reactors
  • 3.2.2. Change Due to the Chemical Reaction-Conversion
  • 3.2.3. Ideal Reactors (Homogeneous)
  • 3.2.3.1. The batch reactor
  • 3.2.3.2. The continuous stirred-tank reactor
  • 3.2.3.3. The plug-flow reactor
  • 3.2.4. Ideal Reactors With Solid Catalyst
  • 3.2.4.1. The batch reactor
  • 3.2.4.2. The continuous stirred-tank reactor
  • 3.2.4.3. The plug-flow reactor
  • 3.2.4.4. The temporal analysis of products reactor
  • 3.2.5. Summary
  • 3.3. Stoichiometry: Extracting the Reaction Rate From the Net Rate of Production.
  • 3.3.1. Complexity and Mechanism: Definition of Elementary Reactions
  • 3.3.2. Homogeneous Reactions: Mass-Action Law
  • 3.3.3. Heterogeneous Reactions
  • 3.3.4. Rate Expressions for Single Reactions: Stoichiometry
  • 3.3.5. Relationships Between Reaction Rate and Net Rate of Production
  • 3.4. Distinguishing Kinetic Dependences Based on Patterns and Fingerprints
  • 3.4.1. Single Reactions
  • 3.4.1.1. Irreversible reaction
  • 3.4.1.2. Reversible reaction
  • 3.4.1.3. Reversible reaction with Langmuir-Hinshelwood-Hougen-Watson kinetics
  • 3.4.2. Distinguishing Between Single and Multiple Reactions
  • 3.4.3. Distinguishing Between Elementary and Complex Reactions
  • 3.4.4. Summary of Strategy
  • 3.5. Ordinary Differential Equations
  • 3.6. Graph Theory in Chemical Kinetics and Chemical Engineering
  • 3.6.1. Introduction
  • 3.6.2. Derivation of a Steady-State Equation for a Complex Reaction Using Graph Theory
  • 3.6.2.1. Example: Two-step Temkin-Boudart mechanism
  • 3.6.2.2. General steady-state kinetic equations
  • 3.6.2.3. Trees in graph theory
  • 3.6.3. Derivation of Steady-State Kinetic Equations for Multiroute Mechanisms: Kinetic Coupling
  • 3.6.3.1. Cycles having a common intermediate
  • 3.6.3.2. Cycles having a common step
  • 3.6.2.3. Cycles having two common steps
  • 3.6.2.4. Different types of coupling between cycles
  • 3.6.4. Bipartite Graphs of Complex Reactions
  • 3.6.5. Graphs for Analyzing Relaxation: General Form of the Characteristic Polynomial
  • Chapter 4: Physicochemical Principles of Simplification of Complex Models
  • Superscripts
  • 4.1. Introduction
  • 4.2. Physicochemical Assumptions
  • 4.2.1. Assumptions on Substances
  • 4.2.2. Assumptions on Reactions and Their Parameters
  • 4.2.3. Assumptions on Transport-Reaction Characteristics
  • 4.2.4. Assumptions on Experimental Procedures
  • 4.2.5. Combining Assumptions.
  • 4.3. Mathematical Concepts of Simplification in Chemical Kinetics
  • 4.3.1. Introduction
  • 4.3.2. Simplification Based on Abundance
  • 4.3.3. Rate-Limiting Step Approximation
  • 4.3.4. Quasi-equilibrium Approximation
  • 4.3.5. Quasi-Steady-State Approximation
  • 4.3.6. Mathematical Status of the Quasi-Steady-State Approximation
  • 4.3.7. Simplifications and Experimental Observations
  • 4.3.8. Lumping Analysis
  • Chapter 5: Physicochemical Devices and Reactors
  • 5.1. Introduction
  • 5.2. Basic Equations of Diffusion Systems
  • 5.2.1. Ficks Laws
  • 5.2.2. Einsteins Mobility and Stokes Friction
  • 5.2.3. Knudsen Diffusion and Diffusion in Nonporous Solids
  • 5.2.4. Onsagers Approach
  • 5.2.5. Teorells Approach
  • 5.2.6. Nonlinear Diffusion Models
  • 5.3. Temporal Analysis of Products Reactor: A Basic Reactor-Diffusion System
  • 5.3.1. Introduction
  • 5.3.2. Typical TAP Reactor Configurations
  • 5.3.2.1. Three-zone TAP reactor
  • 5.3.2.2. Thin-zone TAP reactor
  • 5.3.2.3. Single-particle TAP reactor
  • 5.3.3. Main Principles of TAP
  • 5.4. TAP Modeling on the Laplace and Time Domain: Theory
  • 5.4.1. The Laplace Transform
  • 5.4.2. Key Results
  • 5.5. TAP Modeling on the Laplace and Time Domain: Examples
  • 5.5.1. Moment Definitions
  • 5.5.2. One-Zone Reactor, Diffusion Only
  • 5.5.3. One-Zone Reactor, Irreversible Adsorption
  • 5.5.4. One-Zone Reactor, Reversible Adsorption
  • 5.5.5. Three-Zone Reactor
  • 5.5.6. Reactive Thin Zones
  • 5.5.7. Other Thin Zones
  • 5.5.7.1. Capacity and resistor zones
  • 5.5.7.2. Generalized boundary conditions
  • 5.6. Multiresponse TAP Theory
  • 5.7. The Y Procedure: Inverse Problem Solving in TAP Reactors
  • 5.8. Two- and Three-Dimensional Modeling
  • 5.8.1. The Two-Dimensional Case
  • 5.8.2. The Three-Dimensional Case
  • 5.8.3. Summary
  • 5.8.4. Radial Diffusion in Two and Three Dimensions
  • 5.9. TAP Variations.
  • 5.9.1. Infinite Exit Zone
  • 5.9.2. Internal Injection
  • 5.9.3. Nonideal Plug-Flow Reactor via Transfer Matrix
  • 5.10. Piecewise Linear Characteristics
  • 5.10.1. Introduction
  • 5.10.2. Conical Reactors
  • 5.10.3. Surface Diffusion
  • 5.10.4. Independence of the Final Profile of Catalyst Surface Coverage
  • 5.11. First- and Second-Order Nonideality Corrections in the Modeling of Thin-Zone TAP Reactors
  • 5.11.1. Thin-Zone TAP Reactor
  • 5.11.2. Thin-Sandwiched TAP Reactor Matrix Modeling
  • Chapter 6: Thermodynamics
  • 6.1. Introduction
  • 6.1.1. Thermodynamic Systems
  • 6.1.2. Thermodynamic State Functions
  • 6.1.3. Steady State and Equilibrium
  • 6.1.4. Reversibility and Irreversibility
  • 6.1.5. Equilibrium and Principle of Detailed Balance
  • 6.2. Chemical Equilibrium and Optimum
  • 6.2.1. Introduction
  • 6.2.2. Le Chatelier's Principle
  • 6.2.3. Relation Between Equilibrium and Optimum Regime
  • 6.2.3.1. Equilibrium conversion
  • 6.2.3.2. Optimum conversion in a continuous plug-flow reactor
  • 6.2.3.3. Relationships between equilibrium and optimum conversions
  • 6.2.3.4. Continuous stirred-tank reactor
  • 6.2.4. Summary
  • 6.3. Is It Possible to Overshoot an Equilibrium?
  • 6.3.1. Introduction
  • 6.3.2. Mass-Action Law and Overshooting an Equilibrium
  • 6.3.3. Example of Equilibrium Overshoot: Isomerization
  • 6.3.4. Requirements Related to the Mechanism of a Complex Chemical Reaction
  • 6.4. Equilibrium Relationships for Nonequilibrium Chemical Dependences
  • 6.4.1. Introduction
  • 6.4.2. Dual Experiments
  • 6.5. Generalization. Symmetry Relations and Principle of Detailed Balance
  • 6.5.1. Introduction
  • 6.5.2. Symmetry Between Observables and Initial Data
  • 6.5.3. Experimental Evidence
  • 6.5.4. Concluding Remarks
  • 6.6. Predicting Kinetic Dependences Based on Symmetry and Balance
  • 6.6.1. Introduction
  • 6.6.2. Theoretical Model.
  • 6.6.3. Matrix of Experimental Curves
  • 6.6.4. General Considerations
  • 6.6.5. Checking Model Completeness
  • 6.6.5.1. Closing the mass balance
  • 6.6.5.2. Completeness test
  • 6.6.6. Concluding Remarks
  • 6.7. Symmetry Relations for Nonlinear Reactions
  • 6.7.1. Introduction
  • 6.7.2. Single Reversible Reactions
  • 6.7.2.1. First-first order: A�B
  • 6.7.2.2. Second-first order: 2A�B
  • 6.7.2.3. Second-second order: 2A�2B
  • 6.7.2.4. Second-first order: A+B�C
  • 6.7.2.5. Second-second order: A+B�2C
  • 6.7.2.6. Second-second order: A+B�C+D
  • 6.7.3. Two-Step Reaction Mechanisms
  • 6.7.3.1. Catalytic reaction mechanism
  • 6.7.3.2. Two-step mechanism, triple experiment
  • 6.7.4. Physicochemical Meaning of New Invariances and Their Novelty
  • 6.7.4.1. Constraints on dual experiments
  • 6.7.4.2. Kinetic fingerprints
  • 6.7.5. Concluding Remarks
  • Appendix
  • Chapter 7: Stability of Chemical Reaction Systems
  • 7.1. Stability-General concept
  • 7.1.1. Introduction
  • 7.1.2. Non-Steady-State Models
  • 7.1.3. Local Stability-Rigorous Definition
  • 7.1.4. Analysis of Local Stability
  • 7.1.4.1. Procedure
  • 7.1.4.2. Analysis of local stability in a system with two variables
  • 7.1.5. Global Dynamics
  • 7.2. Thermodynamic Lyapunov Functions
  • 7.2.1. Introduction
  • 7.2.2. Dissipativity of Thermodynamic Lyapunov Functions
  • 7.2.3. Chemical Oscillations
  • 7.3. Multiplicity of Steady States in Nonisothermal Systems
  • 7.3.1. Introduction
  • 7.3.2. Mathematical Model of the Nonisothermal CSTR
  • 7.3.3. Types of Stability of the Steady State
  • 7.4. Multiplicity of Steady States in Isothermal Heterogeneous Catalytic Systems
  • 7.4.1. Historical Background
  • 7.4.2. The Simplest Catalytic Trigger
  • 7.4.3. Influence of Reaction Reversibility on Hysteresis
  • 7.4.4. Transient Characteristics and ��Critical Slowing Dow�n�.

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