Modeling And Simulation Of Heterogeneous Catalytic Processes
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Modeling And Simulation Of Heterogeneous Catalytic Processes
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Author :
language : en
Publisher: Academic Press
Release Date : 2014-09-22
Modeling And Simulation Of Heterogeneous Catalytic Processes written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-09-22 with Technology & Engineering categories.
Heterogeneous catalysis and mathematical modeling are essential components of the continuing search for better utilization of raw materials and energy, with reduced impact on the environment. Numerical modeling of chemical systems has progressed rapidly due to increases in computer power, and is used extensively for analysis, design and development of catalytic reactors and processes. This book presents reviews of the state-of-the-art in modeling of heterogeneous catalytic reactors and processes. Reviews by leading authorities in the respective areas Up-to-date reviews of latest techniques in modeling of catalytic processes Mix of US and European authors, as well as academic/industrial/research institute perspectives Connections between computation and experimental methods in some of the chapters
Modeling And Simulation Of Heterogeneous Catalytic Reactions
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Author : Olaf Deutschmann
language : en
Publisher: John Wiley & Sons
Release Date : 2013-09-18
Modeling And Simulation Of Heterogeneous Catalytic Reactions written by Olaf Deutschmann and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-09-18 with Science categories.
The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as one of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and is present in fuel cells to produce electricity. The increasing power of computers over the last decades has led to modeling and numerical simulation becoming valuable tools in heterogeneous catalysis. This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surface science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively present many aspects of the wide bridge between surface science and catalytic technologies, including DFT calculations, reaction dynamics on surfaces, Monte Carlo simulations, heterogeneous reaction rates, reactions in porous media, electro-catalytic reactions, technical reactors, and perspectives of chemical and automobile industry on modeling heterogeneous catalysis. The result is a one-stop reference for theoretical and physical chemists, catalysis researchers, materials scientists, chemical engineers, and chemists in industry who would like to broaden their horizon and get a substantial overview on the different aspects of modeling and simulation of heterogeneous catalytic reactions.
Modelling Simulation And Optimization Of Industrial Fixed Bed Catalytic Reactors
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Author : S. S. E. H. Elnashaie
language : en
Publisher: CRC Press
Release Date : 1994-03-07
Modelling Simulation And Optimization Of Industrial Fixed Bed Catalytic Reactors written by S. S. E. H. Elnashaie and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994-03-07 with Mathematics categories.
The use of mathematical modelling of gas-solid catalytic reactors in industry is still limited. By consolidating progress in the understanding of catalytic processes, this book applies these fundamental advances to the development of models for design, simulation and optimization of industrial reactors.
Data Driven Modeling In Understanding The Mechanism Of Heterogeneous Catalytic Reactions
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Author : Huijie Tian
language : en
Publisher:
Release Date : 2022
Data Driven Modeling In Understanding The Mechanism Of Heterogeneous Catalytic Reactions written by Huijie Tian and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022 with categories.
Understanding the mechanism of a catalytic system, i.e., the active site, the sequence of bond breaking/formation and associated rates, and the controlling factor of catalyst activity is the key to designing and identifying the optimal catalyst that can substantially improve its performance, in terms of rate or selectivity. Traditionally, the task of elucidating the mechanism has been done in multiple ways, for example, (1) the surface science measurement in in-situ and operando reactor, (2) the steady-state and time-variant kinetic measurement, (3) or the computational simulation from quantum mechanics to continuous microkinetic modeling. Sometimes, the combination of different methods is employed, such as developing a thermodynamic consistent mean-field microkinetic model parameterized by density functional theory and re-estimated by experimental kinetic data. Such methodology is limited to computational modeling and kinetic experiments on well-defined surfaces due to the complexity of the catalyst surfaces and the reaction mechanism. The data generated from different sources, i.e., different types of experiments and different levels of computational simulations, are inherently disparate and heterogeneous. The processing, analysis, information extraction, and development of a unified model to understand the mechanism of heterogeneous catalytic systems from those disparate datasets is still an ongoing process.There are three aims in the thesis (1) to integrate and improve the microkinetic models with data-driven approaches, (2) to identify and develop machine learning algorithms for heterogeneous data sources, (3) to apply statistical numerical methods, i.e., uncertainty quantification, sensitivity analysis, experimental design, to facilitate the mechanistic knowledge extraction from the data-augmented modeling framework. Ultimately, this thesis posits that the integration of mechanistic model with emerging data-driven approaches and machine learning algorithms can be used in concert with heterogeneous experimental and computational chemistry data that enables the elucidation of the mechanism, the optimization of catalysts and working conditions, and the design and discovery of next-generation heterogeneous catalytic processes.This thesis presents several case studies of applications of this data-centered modeling paradigm. First, we develop a data-driven correction of ab-initio calculations and then augment it with microkinetic models to improve predictions and quantify uncertainty. Second, we apply global sensitivity analysis on mechanistic modeling to understand the importance of kinetic factors as an extension of the traditional local sensitivity method. Third, we customize and design various machine algorithms for the critical components in formulating microkinetic models, such as entropy, binding energy, and reaction propensity, to correct the oversimplified approximation, to improve model performance with fewer data, and to provide uncertainty quantification capability. Fourth, we develop regression and sparsification based methods to recover the kinetic information from modulation excitation spectroscopy. We highlight these methods and applications with illustrative examples.
Multiscale Modeling Of Traditional And Dynamic Heterogeneous Catalytic Processes
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Author : Gerhard Robert Wittreich
language : en
Publisher:
Release Date : 2022
Multiscale Modeling Of Traditional And Dynamic Heterogeneous Catalytic Processes written by Gerhard Robert Wittreich and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022 with categories.
Heterogeneous catalysis is a key element in a global energy strategy that enables a lower energy route for the many chemical reactions essential to food production, fuels, pharmaceuticals, and other essential materials in our everyday lives. Modeling catalytic systems can inform the design of experiments, identify catalyst properties that optimize quantities-of-interest (QoI) for the discovery of new catalysts, and link catalyst properties to commercial reactor design. A comprehensive understanding of these reactions, achieved through multiscale modeling, is a vital step in establishing viable commercial processes. Additionally, a thorough understanding of the key elements comprising an effective model, efficiently and accurately parameterizing the model, and properly understanding and accounting for parametric uncertainty in models are essential for maximizing and quantifying the models' predictive ability.
Laboratory Studies Of Heterogeneous Catalytic Processes
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Author : E.G. Christoffel
language : en
Publisher: Elsevier
Release Date : 1989-01-01
Laboratory Studies Of Heterogeneous Catalytic Processes written by E.G. Christoffel and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1989-01-01 with Technology & Engineering categories.
Providing a concise treatment of methods of heterogeneous catalysis used in the laboratory, this book describes the basic phenomena of heterogeneous catalytic reaction systems and discusses in detail the experimental methods and procedures for investigating these systems. The introductory chapter illustrates the whole procedure with an actual example. The next chapter presents the basic phenomena of catalytic systems and the concepts used in studying them. The third chapter covers the description of methods for investigating reaction mechanisms and the dynamics of heterogeneous catalytic reaction systems. The last chapter discusses the design and operation modes of laboratory reactors, frequently used for the investigation of heterogeneous catalytic reactions. The approach is interdisciplinary, providing a balance between chemical engineering and chemical viewpoints of treating laboratory-scale reactors. Chemists and chemical engineers involved in catalyst research will be very interested in this book and it can also be usefully used in specialized courses for graduate students in chemistry or in chemical reaction engineering.
Modeling And Simulation Of Catalytic Reactors For Petroleum Refining
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Author : Jorge Ancheyta
language : en
Publisher: John Wiley & Sons
Release Date : 2011-04-20
Modeling And Simulation Of Catalytic Reactors For Petroleum Refining written by Jorge Ancheyta and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-04-20 with Technology & Engineering categories.
Modeling and Simulation of Catalytic Reactors for Petroleum Refining deals with fundamental descriptions of the main conversion processes employed in the petroleum refining industry: catalytic hydrotreating, catalytic reforming, and fluid catalytic cracking. Common approaches for modeling of catalytic reactors for steady-state and dynamic simulations are also described and analyzed. Aspects such as thermodynamics, reaction kinetics, process variables, process scheme, and reactor design are discussed in detail from both research and commercial points of view. Results of simulation with the developed models are compared with those determined at pilot plant scale as well as commercial practice. Kinetics data used in the reactor model are either taken from the literature or obtained under controlled experiments at the laboratory.
Design Of Heterogeneous Catalysts
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Author : Umit S. Ozkan
language : en
Publisher: John Wiley & Sons
Release Date : 2009-02-11
Design Of Heterogeneous Catalysts written by Umit S. Ozkan and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-02-11 with Science categories.
This long-awaited reference source is the first book to focus on this important and hot topic. As such, it provides examples from a wide array of fields where catalyst design has been based on new insights and understanding, presenting such modern and important topics as self-assembly, nature-inspired catalysis, nano-scale architecture of surfaces and theoretical methods. With its inclusion of all the useful and powerful tools for the rational design of catalysts, this is a true "must have" book for every researcher in the field.
Catalysis
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Author : J.A. Moulijn
language : en
Publisher: Elsevier
Release Date : 1993-09-09
Catalysis written by J.A. Moulijn and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993-09-09 with Technology & Engineering categories.
Catalysis is a multidisciplinary activity which is reflected in this book. The editors have chosen a novel combination of basic disciplines - homogeneous catalysis by metal complexes is treated jointly with heterogeneous catalysis with metallic and non-metallic solids. The main theme of the book is the molecular approach to industrial catalysis. In the introductory section Chapter 1 presents a brief survey of the history of industrial heterogeneous and homogeneous catalysis. Subsequently, a selection of current industrial catalytic processes is described (Chapter 2). A broad spectrum of important catalytic applications is presented, including the basic chemistry, some engineering aspects, feedstock sources and product utilisation. In Chapter 3, kinetic principles are treated. The section on fundamental catalysis begins with a description of the bonding in complexes and to surfaces (Chapter 4). The elementary steps on complexes and surfaces are described. The chapter on heterogeneous catalysis (5) deals with the mechanistic aspects of three groups of important reactions: syn-gas conversion, hydrogenation, and oxidation. The main principles of metal and metal oxide catalysis are presented. Likewise, the chapter on homogeneous catalysis (6) concentrates on three reactions representing examples from three areas: carbonylation, polymerization, and asymmetric catalysis. Identification by in situ techniques has been included. Many constraints to the industrial use of a catalyst have a macroscopic origin. In applied catalysis it is shown how catalytic reaction engineering deals with such macroscopic considerations in heterogeneous as well as homogeneous catalysis (Chapter 7). The transport and kinetic phenomena in both model reactors and industrial reactors are outlined. The section on catalyst preparation (Chapters 8 and 9) is concerned with the preparation of catalyst supports, zeolites, and supported catalysts, with an emphasis on general principles and mechanistic aspects. For the supported catalysts the relation between the preparative method and the surface chemistry of the support is highlighted. The molecular approach is maintained throughout. The first chapter (10) in the section on catalyst characterization summarizes the most common spectroscopic techniques used for the characterisation of heterogeneous catalysts such as XPS, Auger, EXAFS, etc. Temperature programmed techniques, which have found widespread application in heterogeneous catalysis both in catalyst characterization and simulation of pretreatment procedures, are discussed in Chapter 11. A discussion of texture measurement, theory and application, concludes this section (12). The final chapter (13) gives an outline of current trends in catalysis. Two points of view are adopted: the first one focusses on developments in process engineering. Most often these have their origin in demands by society for better processes. The second point of view draws attention to the autonomous developments in catalysis, which is becoming one of the frontier sciences of physics and chemistry. In this book emphasis is on those reactions catalyzed by heterogeneous and homogeneous catalysts of industrial relevance. The integrative treatment of the subject matter involves many disciplines, consequently, the writing of the book has been a multi-author task. The editors have carefully planned and harmonized the contents of the chapters.
Multiscale And Innovative Kinetic Approaches In Heterogeneous Catalysis
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Author : Pascal Granger
language : en
Publisher: MDPI
Release Date : 2019-07-11
Multiscale And Innovative Kinetic Approaches In Heterogeneous Catalysis written by Pascal Granger and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-07-11 with Technology & Engineering categories.
Kinetics and reactor modeling for heterogeneous catalytic reactions are prominent tools for investigating and understanding catalyst functionalities at nanoscale and the related rates of complex reaction networks. This book illustrates some examples related to the transformation of simple to more complex feedstocks, including different types of reactor designs, i.e., steady-state, transient plug flow reactors, and TAP reactors for which there is sometimes a strong gap in the operating conditions from ultra-high-vacuum to high-pressure conditions. In conjunction, new methodologies have emerged, giving rise to more robust microkinetics models. As exemplified, they include the kinetics and the dynamics of the reactors and span a large range of length and time scales. The objective of this Special Issue is to provide contributions that can illustrate recent advances and novel methodologies for elucidating the kinetics of heterogeneous reactions and the necessary multiscale approach for optimizing the reactor design. This book is dedicated to postgraduate and scientific researchers, and experts in heterogeneous catalysis. It may also serve as a source of original information for the elaboration of lessons on catalysis for Master students.