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Advanced Data Analysis and Modelling in Chemical Engineering
1st Edition - August 23, 2016
Authors: Denis Constales, Gregory S. Yablonsky, Dagmar R. D'hooge, Joris W. Thybaut, Guy B. Marin
Language: English
Hardback ISBN:9780444594853
9 7 8 - 0 - 4 4 4 - 5 9 4 8 5 - 3
eBook ISBN:9780444594846
9 7 8 - 0 - 4 4 4 - 5 9 4 8 4 - 6
Advanced Data Analysis and Modeling in Chemical Engineering provides the mathematical foundations of different areas of chemical engineering and describes typical applicati…Read more
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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 techniques.
Modern industrial production is based on solid scientific methods, many of which are part of chemical engineering. To produce new substances or materials, engineers must devise special reactors and procedures, while also observing stringent safety requirements and striving to optimize the efficiency jointly in economic and ecological terms. In chemical engineering, mathematical methods are considered to be driving forces of many innovations in material design and process development.
Presents the main mathematical problems and models of chemical engineering and provides the reader with contemporary methods and tools to solve them
Summarizes in a clear and straightforward way, the contemporary trends in the interaction between mathematics and chemical engineering vital to chemical engineers in their daily work
Includes classical analytical methods, computational methods, and methods of symbolic computation
Covers the latest cutting edge computational methods, like symbolic computational methods
Chemical engineers and researchers; PhD students, mathematicians working on topics related to chemical engineering/chemistry
Preface
Our Team
Chapter 1: Introduction
Abstract
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
Abstract
2.1 Introduction
2.2 The Molecular Matrix and Augmented Molecular Matrix
2.3 The Stoichiometric Matrix
2.4 Horiuti Numbers
2.5 Summary
Appendix The RREF in Python
Chapter 3: Complex Reactions: Kinetics and Mechanisms – Ordinary Differential Equations – Graph Theory
Abstract
3.1 Primary Analysis of Kinetic Data
3.2 Material Balances: Extracting the Net Rate of Production
3.3 Stoichiometry: Extracting the Reaction Rate From the Net Rate of Production
3.4 Distinguishing Kinetic Dependences Based on Patterns and Fingerprints
3.5 Ordinary Differential Equations
3.6 Graph Theory in Chemical Kinetics and Chemical Engineering
Chapter 4: Physicochemical Principles of Simplification of Complex Models
Abstract
4.1 Introduction
4.2 Physicochemical Assumptions
4.3 Mathematical Concepts of Simplification in Chemical Kinetics
Chapter 5: Physicochemical Devices and Reactors
Abstract
5.1 Introduction
5.2 Basic Equations of Diffusion Systems
5.3 Temporal Analysis of Products Reactor: A Basic Reactor-Diffusion System
5.4 TAP Modeling on the Laplace and Time Domain: Theory
5.5 TAP Modeling on the Laplace and Time Domain: Examples
5.6 Multiresponse TAP Theory
5.7 The Y Procedure: Inverse Problem Solving in TAP Reactors
5.8 Two- and Three-Dimensional Modeling
5.9 TAP Variations
5.10 Piecewise Linear Characteristics
5.11 First- and Second-Order Nonideality Corrections in the Modeling of Thin-Zone TAP Reactors
Chapter 6: Thermodynamics
Abstract
6.1 Introduction
6.2 Chemical Equilibrium and Optimum
6.3 Is It Possible to Overshoot an Equilibrium?
6.4 Equilibrium Relationships for Nonequilibrium Chemical Dependences
6.5 Generalization. Symmetry Relations and Principle of Detailed Balance
6.6 Predicting Kinetic Dependences Based on Symmetry and Balance
6.7 Symmetry Relations for Nonlinear Reactions
Appendix
Chapter 7: Stability of Chemical Reaction Systems
Abstract
7.1 Stability—General concept
7.2 Thermodynamic Lyapunov Functions
7.3 Multiplicity of Steady States in Nonisothermal Systems
7.4 Multiplicity of Steady States in Isothermal Heterogeneous Catalytic Systems
7.5 Chemical Oscillations in Isothermal Systems
7.6 General Procedure for Parametric Analysis
Chapter 8: Optimization of Multizone Configurations
Abstract
8.1 Reactor Model
8.2 Maximizing the Conversion
8.3 Optimal Positions of Thin Active Zones
8.4 Numerical Experiments in Computing Optimal Active Zone Configurations
8.5 Equidistant Configurations of the Active Zones
Chapter 9: Experimental Data Analysis: Data Processing and Regression
Abstract
9.1 The Least-Squares Criterion
9.2 The Newton-Gauss Algorithm
9.3 Search Methods From Optimization Theory
9.4 The Levenberg-Marquardt Compromise
9.5 Initial Estimates
9.6 Properties of the Estimating Vector
9.7 Temperature Dependence of the Kinetic Parameters k and Ki
9.8 Genetic Algorithms
Chapter 10: Polymers: Design and Production
Abstract
Acknowledgments
10.1 Introduction
10.2 Microscale Modeling Techniques
10.3 Macroscale Modeling Techniques
10.4 Extension Toward Heterogeneous Polymerization in Dispersed Media
10.5 Extension Toward Heterogeneous Polymerization With Solid Catalysts
10.6 Conclusions
Chapter 11: Advanced Theoretical Analysis in Chemical Engineering: Computer Algebra and Symbolic Calculations
Abstract
11.1 Critical Simplification
11.2 “Kinetic Dance”: One Step Forward—One Step Back
11.3 Intersections and Coincidences
Index
No. of pages: 414
Language: English
Edition: 1
Published: August 23, 2016
Imprint: Elsevier
Hardback ISBN: 9780444594853
eBook ISBN: 9780444594846
DC
Denis Constales
Denis Constales is an applied mathematician who has been working in chemical engineering and statistics for the past 12 years, specializing in diffusion problems, parameter estimation and inverse problems, chemical kinetics, reaction mechanism identification, and nearly all aspects of the Temporal Analysis of Products method.
Affiliations and expertise
Department of Mathematics, Ghent University, Belgium
GY
Gregory S. Yablonsky
Gregory Yablonsky has been involved in mathematical modeling of chemical processes, in particular processes of heterogeneous catalysis, for over 30 years. He is an author of more than 200 papers and 6 books on these topics.
Affiliations and expertise
Parks College of Engineering, Aviation and Technology, St. Louis University, USA
DD
Dagmar R. D'hooge
Affiliations and expertise
Department of Chemical Engineering and Technical University at Ghent (Belgium)
JT
Joris W. Thybaut
J W Thybaut holds a PhD in chemical engineering (2002) and is currently associate professor in catalytic reaction engineering. His research activities are centered around fundamental kinetic modeling of complex reactions and the exploitation of these models aiming at rational catalyst design as well as at industrial process enhancement.
Affiliations and expertise
Professor in Catalytic Reaction Engineering, Laboratory for Chemical Technology, Ghent University, Belgium
GM
Guy B. Marin
Guy B. Marin is professor in Chemical Reaction Engineering at Ghent University (Belgium) and directs the Laboratory for Chemical Technology. He received his chemical engineering degree from Ghent University in 1976 where he also obtained his Ph.D. in 1980. He previously held a Fulbright fellowship at Stanford University and Catalytica Associates (USA) and was full professor from 1988 to 1997 at Eindhoven University of Technology (The Netherlands) where he taught reactor analysis and design. The investigation of chemical kinetics, aimed at the modeling and design of chemical processes and products all the way from molecule up to full scale, constitutes the core of his research . He wrote a book “Kinetics of Chemical Reactions: Decoding Complexity” with G. Yablonsky (Wiley-VCH, 2011) and co-authored more than 300 papers in international journals. He is editor-in-chief of “Advances in Chemical Engineering”, co-editor of the “Chemical Engineering Journal” and member of the editorial board of “Applied Catalysis A: General” and Industrial & Engineering Chemistry Research”. In 2012 he received an Advanced Grant from the European Research Council (ERC) on “Multiscale Analysis and Design for Process Intensification and Innovation (MADPII)”. He was selected to deliver the 2012 Danckwerts Memorial lecture. He chairs the Working Party on Chemical Reaction Engineering of the European Federation of Chemical Engineering and is “Master” of the 111 project of the Chinese Government for oversees collaborations in this field.
Affiliations and expertise
Department of Chemical Engineering and Technical Chemistry, Ghent University, Belgium
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