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Elementary Kinetic Modelling in Catalytic Reaction Engineering
- 1st Edition - June 1, 2025
- Authors: Joris W. Thybaut, Jeroen Lauwaert, Jeroen Poissonnier, Pieter Janssens, Alexandra Bouriakova, Sébastien Siradze
- Language: English
- Paperback ISBN:9 7 8 - 0 - 4 4 3 - 2 4 0 3 2 - 4
- eBook ISBN:9 7 8 - 0 - 4 4 3 - 2 4 0 3 3 - 1
Elementary Kinetic Modelling in Catalytic Reaction Engineering is a practical focused text that brings together the relevant basics for reaction engineering and shows their app… Read more
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Request a sales quoteElementary Kinetic Modelling in Catalytic Reaction Engineering is a practical focused text that brings together the relevant basics for reaction engineering and shows their applications to a wide variety of examples, whilst looking at the intrinsic kinetics data acquisition, reaction mechanism elucidation, elementary step-based modelling and model-based design and optimization involved.
The book aims at spanning the entire process from acquisition of the relevant data in dedicated experimental set-ups, over the proper treatment of the data and the corresponding interpretation up to the quantification of the gained understanding in a model. The latter aspect allows the reader to challenge the interpretation made of the data and design subsequent experiments or improve the interpretation/model formulation. The coverage is not just limited to the generic (theoretical) principles but will also carefully consider and explain their application to a variety of real-life applications including gas- and liquid-phase reactions, heterogeneously catalyzed reactions involving adsorption either in the Henry regime or at full saturation of the catalyst or combined homogeneous-heterogeneous reactions.
Elementary Kinetic Modelling in Catalytic Reaction Engineering is written primarily for graduate students and postdoc researchers in chemical engineering or applied industrial chemistry studying chemical reaction engineering and catalysis, as well as physical chemists studying kinetics.
- Conveys how relevant information for the optimization of chemical reactions can be acquired through modelling and simulation of the kinetics involved
- Provides a complete path from the acquisition of experimental data, to its interpretation and the development of a predictive kinetic model
- Readers are provided with concrete guidelines on how to approach experimental efforts, how to systematically interpret data and correspondingly formulate a kinetic model
- Case studies cover a range of interesting practical possibilities for chemical reaction engineering
Graduate students and postdoc researchers in chemical engineering or applied industrial chemistry studying chemical reaction engineering and catalysis, as well as physical chemists studying kinetics. The book will also be relevant for anyone with particular interest in mastering chemical reactions, i.e., manipulating rates of main reactions to maximize chemical production yields in a minimal volume and of side reactions to minimize useful product losses. It will be useful to scientists in R&D departments of chemical companies (bulk and specialty) but will also be of benefit to those in the adjacent pharmaceutical, food, and environmental industries
Part I: Modelling and Simulation Methodologies
1. Chemical reactions and reactors
Reactions and elementary steps
Conversion, selectivity, and yield
Ideal reactor types
2. Acquisition of data containing the relevant information for model construction
Intrinsic kinetics (transport phenomena and ideal reactor hydrodynamics)
Experimental design
Space time as means to assess conversion effects and, hence, eliminate them from other effects
Batch vs continuous
On-line sampling vs off-line sampling (taking relevant samples)
3. Data treatment and analysis
Normalization method
Data interpretation/trend identification
4. Rate equation derivation
Pseudo-steady state
Quasi-equilibrium
Rate-determining step
Adsorption/component enrichment (most suitable place?)
Examples: Langmuir-Hinshelwood/Hougen-Watson; Eley-Rideal, Mars-van Krevelen, Michaelis-Menten
Activities/thermodynamic non-idealities
5. Complex reaction networks
Reaction families
Network generation
Microkinetics
6. Rate and equilibrium coefficient determination
A priori assessment/chemical thermodynamics
Regression
7. Model exploitation
Catalyst design
Reactor design (relevant terms from chapter 1 coming back)
Process design
Section II: Applied Case Studies
8. Gas phase heterogeneously catalysed reaction: butanediol dehydration
9. Liquid phase reaction: (trans)esterification reactions
10. Three-phase reaction: hydrogenation/hydrotreatment
11. Adsorption effects: from Langmuir adsorption in the Henry regime over saturation effects in solid materials to swelling phenomena in resins
12. Combined homogeneous/heterogeneous reactions: oxidative coupling of methane
13. Relevant reactor scales
14. Relevant phenomena: internal transport limitations, interphase transport limitations
Appendix 1: numerical methods
Ordinary differential equations
Algebraic equations
Optimization (regression)
1. Chemical reactions and reactors
Reactions and elementary steps
Conversion, selectivity, and yield
Ideal reactor types
2. Acquisition of data containing the relevant information for model construction
Intrinsic kinetics (transport phenomena and ideal reactor hydrodynamics)
Experimental design
Space time as means to assess conversion effects and, hence, eliminate them from other effects
Batch vs continuous
On-line sampling vs off-line sampling (taking relevant samples)
3. Data treatment and analysis
Normalization method
Data interpretation/trend identification
4. Rate equation derivation
Pseudo-steady state
Quasi-equilibrium
Rate-determining step
Adsorption/component enrichment (most suitable place?)
Examples: Langmuir-Hinshelwood/Hougen-Watson; Eley-Rideal, Mars-van Krevelen, Michaelis-Menten
Activities/thermodynamic non-idealities
5. Complex reaction networks
Reaction families
Network generation
Microkinetics
6. Rate and equilibrium coefficient determination
A priori assessment/chemical thermodynamics
Regression
7. Model exploitation
Catalyst design
Reactor design (relevant terms from chapter 1 coming back)
Process design
Section II: Applied Case Studies
8. Gas phase heterogeneously catalysed reaction: butanediol dehydration
9. Liquid phase reaction: (trans)esterification reactions
10. Three-phase reaction: hydrogenation/hydrotreatment
11. Adsorption effects: from Langmuir adsorption in the Henry regime over saturation effects in solid materials to swelling phenomena in resins
12. Combined homogeneous/heterogeneous reactions: oxidative coupling of methane
13. Relevant reactor scales
14. Relevant phenomena: internal transport limitations, interphase transport limitations
Appendix 1: numerical methods
Ordinary differential equations
Algebraic equations
Optimization (regression)
- No. of pages: 512
- Language: English
- Edition: 1
- Published: June 1, 2025
- Imprint: Academic Press
- Paperback ISBN: 9780443240324
- eBook ISBN: 9780443240331
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, BelgiumJL
Jeroen Lauwaert
Jeroen Lauwaert is a tenure track assistant professor at the Industrial Catalysis and Adsorption Technology (INCAT) research group of Ghent University, Belgium. His main research interests are related to process intensification through engineering thermodynamics and elementary kinetics aiming at applications ranging from biomass valorization to fine chemical and pharmaceutical industries. Lignin valorization, aldol reactions, esterifications, hydrodeoxygenations and Suzuki cross-coupling reactions, are just a few of the processes he has been working on. His activities comprise a broad spectrum of fields, including heterogeneous catalyst synthesis and characterization, systematically assessing catalytic performances in terms of activity as well as stability, kinetic modelling, phase equilibria measurements, thermodynamic modelling, and separation design.
Affiliations and expertise
Faculty of Engineering and Architecture, Department of Materials, Textiles and Chemical Engineering, Ghent University of Ghent, BelgiumJP
Jeroen Poissonnier
Jeroen Poissonnier has hands-on experience with kinetic modelling for over ten years now, from which several as teaching assistant and co-lecturer in the Kinetic Modelling and Simulation course at the Laboratory for Chemical Technology (LCT) of Ghent University, Belgium. His research is situated in the field of catalytic reaction engineering with a particular focus on novel sustainable process development by means of a systematic experimental assessment coupled with fundamental kinetic modelling, industrial reactor simulations and development of commercial scale process concepts. He is also providing consultancy to major industrial partners and already (co-)tutored in multiple intensive trainings in this field.
Affiliations and expertise
Postdoctoral Researcher, Laboratory for Chemical Technology, Ghent University of Ghent, BelgiumPJ
Pieter Janssens
Pieter Janssens has obtained a master’s degree in chemical engineering technology (KU Leuven, Belgium) and Chemistry (Ghent University, Belgium), after which he obtained a PhD in Chemistry (Ghent University) in the field of asymmetric catalysis. He started his career in industry in 2014 as a research engineer at Unilin after which he moved to EcoSynth as a project leader. During this time, he obtained a master’s degree in chemical engineering (Ghent University) and returned in 2020 to academia to investigate the kinetic and process modelling of sustainable light olefin production processes.
Affiliations and expertise
Postdoctoral Researcher, Laboratory for Chemical Technology, Ghent University of Ghent, BelgiumAB
Alexandra Bouriakova
Alexandra Bouriakova is a postdoctoral researcher at the Laboratory for Chemical Technology, Ghent University, Belgium. Her research disciplines include Heterogeneous catalysis, Reacting systems, Chemical kinetics, and thermodynamics, as well as modelling, simulation, and optimisation.
Affiliations and expertise
Postdoctoral Researcher, Laboratory for Chemical Technology, Faculty of Engineering and Architecture, Department of Materials, Textiles and Chemical Engineering, Ghent University, BelgiumSS
Sébastien Siradze
Sébastien Siradze is currently working as a PhD student at the Laboratory for Chemical Technology at Ghent University, Belgium and is investigating ethylene hydroformylation aiming at heterogeneous catalyst development. He studied Chemical Engineering at Ghent University and obtained his degree in 2019. He did his master thesis on the automated feature extraction of Open Access Data and worked on the development of a tool for the automatic analysis of reaction kinetics data as a part of this work.
Affiliations and expertise
Postdoctoral Researcher, Laboratory for Chemical Technology, Faculty of Engineering and Architecture, Department of Materials, Textiles and Chemical Engineering, Ghent University, Belgium