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Elsevier

Elementary Kinetic Modelling in Catalytic Reaction Engineering

  • 1 Edición - 1 de abril de 2027
  • Última edición
  • Autores: Joris W. Thybaut, Jeroen Lauwaert, Jeroen Poissonnier, Pieter Janssens, Alexandra Bouriakova, Sébastien Siradze
  • Idioma: Inglés

Elementary Kinetic Modelling in Catalytic Reaction Engineering is a practical focused text that brings together the relevant basics for reaction engineering and shows their appli… Leer más

Descripción

Elementary 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 specifically designed experimental set-ups, over the proper data treatment and the corresponding interpretation up to the quantification of the gained understanding in a (kinetic) 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 goes beyond the generic (theoretical) principles, which are, evidently, also dealt with, by carefully considering and explaining 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.

Puntos claves

  • Conveys how relevant information for the optimization of chemical reactions can be acquired through modelling and simulation of the kinetics and other elementary phenomena 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

De interès para

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; 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; 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

Índice

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

Part 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)

Detalles del producto

  • Edición: 1
  • Última edición
  • Publicado: 1 de abril de 2027
  • Idioma: Inglés

Sobre los autores

JT

Joris W. Thybaut

Joris W. Thybaut is full professor at the Laboratory for Chemical Technology at Ghent University (Belgium) since 2014 after having obtained a PhD in chemical engineering at the same university in 2002. He broadened his scope via a post-doctoral stay at the Catalysis Research Institute (IRCELyon) in France and an industrial sabbatical in Amsterdam (The Netherlands). His research activities are centered around intrinsic kinetic data acquisition and the fundamental modeling of complex reactions and reactors, as well as the exploitation of these models aiming at rational catalyst design as well as at industrial process enhancement. They fit in research projects at the local, national, interregional and international level, including bilateral collaborations with industry. At regular time intervals, schools on chemical kinetics and reactors have been organized since 2017, either open to the wide public or on demand
Afiliaciones y experiencia
Professor in Catalytic Reaction Engineering, Laboratory for Chemical Technology, Ghent University, Belgium

JL

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.
Afiliaciones y experiencia
Faculty of Engineering and Architecture, Department of Materials, Textiles and Chemical Engineering, Ghent University of Ghent, Belgium

JP

Jeroen Poissonnier

Jeroen Poissonnier holds a MSc and a PhD in Chemical Engineering from Ghent University (Belgium). He 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 the same university. 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. He combines this with a role as coordinator at the Centre for Sustainable Chemistry.

Afiliaciones y experiencia
Postdoctoral Researcher, Laboratory for Chemical Technology, Ghent University of Ghent, Belgium

PJ

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). He returned to academia in 2020 to investigate the kinetic and process modelling of sustainable light olefin production processes where, after successfully achieving a PhD in Chemical Engineering in 2025, he’s following a spin-off trajectory in the area of software for industrial reactor simulation.
Afiliaciones y experiencia
Postdoctoral Researcher, Laboratory for Chemical Technology, Ghent University of Ghent, Belgium

AB

Alexandra Bouriakova

Alexandra Bouriakova holds a MSc and a PhD in Chemical Engineering from Ghent University (Belgium). After gaining experience in a consulting company, she returned to academia as a postdoctoral assistant. Her research activities focus on applied chemical engineering, with a particular interest in catalysis, the by-product valorization, and the removal of waste streams, aiming to address environmental challenges and improve industrial processes. In addition to her research, she is dedicated to mentoring the next generation of engineers, contributing to the development of a strong educational foundation for students.

Afiliaciones y experiencia
Postdoctoral Researcher, Laboratory for Chemical Technology, Faculty of Engineering and Architecture, Department of Materials, Textiles and Chemical Engineering, Ghent University, Belgium

SS

Sébastien Siradze

Sébastien Siradze is working as a postdoctoral researcher at the Laboratory for Chemical Technology at Ghent University, Belgium, and is focusing on the kinetic modeling and various reactions, such as hydrocracking, CO2 to CO conversion and olefin oligomerization. He obtained his PhD in December 2023 on the kinetic investigation of 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 a tool for the automatic analysis of reaction kinetics data.

Afiliaciones y experiencia
Postdoctoral Researcher, Laboratory for Chemical Technology, Faculty of Engineering and Architecture, Department of Materials, Textiles and Chemical Engineering, Ghent University, Belgium