Modeling and Simulation of Heterogeneous Catalytic Reactions

Modeling and Simulation of Heterogeneous Catalytic Reactions
Author: Olaf Deutschmann
Publisher: John Wiley & Sons
Total Pages: 364
Release: 2013-09-18
Genre: Science
ISBN: 3527639888

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.

Diffusion

Diffusion
Author: E. L. Cussler
Publisher: Cambridge University Press
Total Pages: 606
Release: 1997-02-28
Genre: Science
ISBN: 9780521564779

Clear and complete description of diffusion in fluids, for undergraduate students in chemical engineering.

Kinetic Models of Catalytic Reactions

Kinetic Models of Catalytic Reactions
Author: G.S. Yablonskii
Publisher: Elsevier
Total Pages: 391
Release: 1991-04-17
Genre: Science
ISBN: 9780080868264

This book has been written by a group of mathematicians and chemists whose common interest is in the complex dynamics of catalytic reactions. Based on developments in mathematical chemistry, a general theory is described that allows the investigation of the relationships between the kinetic characteristics of complex reactions and their detailed reaction mechanism. Furthermore, a comprehensive analysis is made of some typical mechanism of catalytic reactions, in particular for the oxidation of carbon monoxide on platinum metals. In fact, the book presents three kinetics: (a) detailed, oriented to the elucidation of a detailed reaction mechanism according to its kinetic laws; (b) applied, with the aim of obtaining kinetic relationships for the further design of chemical reactors; and (c) mathematical kinetics whose purpose is the analysis of mathematical models for heterogeneous catalytic reactions taking place under steady- or unsteady-state conditions.

Catalysis

Catalysis
Author: J.A. Moulijn
Publisher: Elsevier
Total Pages: 485
Release: 1993-09-09
Genre: Technology & Engineering
ISBN: 0080886981

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.

Advanced Transport Phenomena

Advanced Transport Phenomena
Author: P. A. Ramachandran
Publisher: Cambridge University Press
Total Pages: 805
Release: 2014-09-25
Genre: Science
ISBN: 0521762618

Integrated, modern approach to transport phenomena for graduate students, featuring examples and computational solutions to develop practical problem-solving skills.

Computer-Aided Design of Catalysts

Computer-Aided Design of Catalysts
Author: Robert Becker
Publisher: CRC Press
Total Pages: 638
Release: 2020-08-18
Genre: Science
ISBN: 1000104990

This volume provides an update on recent developments in computer-aided design and modeling of catalysts for a variety of important industrial applications. Key hurdles in catalyst design are different for each application: the modeling frontiers for methane partial oxidation, automotive catalysis,

Applied Thermodynamics of Fluids

Applied Thermodynamics of Fluids
Author: A. R. H. Goodwin
Publisher: Royal Society of Chemistry
Total Pages: 535
Release: 2010
Genre: Science
ISBN: 1847558062

Published under the asspices of both IUPAC and its affiliated body, the International Association of Chemical Thermodynamics (IACT), this book will serve as a guide to scientists or technicians who use equations of state for fluids. Concentrating on the application of theory, the practical use of each type of equation is discussed and the strengths and weaknesses of each are addressed. It includes material on the equations of state for chemically reacting and non-equilibrium fluids which have undergone significant developments and brings up to date the equations of state for fluids and fluid mixtures. Applied Thermodynamics of Fluids addresses the need of practitioners within academia, government and industry by assembling an international team of distinguished experts to provide each chapter. The topics presented in the book are important to the energy business, particularly the hydroncarbon economy and the development of new power sources and are also significant for the application of liquid crystals and ionic liquids to commericial products. This reference will be useful for post graduate researchers in the fields of chemical engineering, mechanical engineering, chemistry and physics.

Multicomponent Mass Transfer

Multicomponent Mass Transfer
Author: Ross Taylor
Publisher: John Wiley & Sons
Total Pages: 620
Release: 1993-12-16
Genre: Technology & Engineering
ISBN: 9780471574170

Addresses the use of rigorous multicomponent mass transfer models for the simulation and design of process equipment. Deals with the basic equations of diffusion in multicomponent systems. Describes various models and estimations of rates of mass and energy transfer. Covers applications of multicomponent mass transfer models to process design. Includes appendices providing necessary mathematical background. Contains a large number of numerical examples worked out in detail.

PRINCIPLES OF MASS TRANSFER AND SEPERATION PROCESSES

PRINCIPLES OF MASS TRANSFER AND SEPERATION PROCESSES
Author: BINAY K. DUTTA
Publisher: PHI Learning Pvt. Ltd.
Total Pages: 957
Release: 2007-01-21
Genre: Technology & Engineering
ISBN: 8120329902

This textbook is targetted to undergraduate students in chemical engineering, chemical technology, and biochemical engineering for courses in mass transfer, separation processes, transport processes, and unit operations. The principles of mass transfer, both diffusional and convective have been comprehensively discussed. The application of these principles to separation processes is explained. The more common separation processes used in the chemical industries are individually described in separate chapters. The book also provides a good understanding of the construction, the operating principles, and the selection criteria of separation equipment. Recent developments in equipment have been included as far as possible. The procedure of equipment design and sizing has been illustrated by simple examples. An overview of different applications and aspects of membrane separation has also been provided. ‘Humidification and water cooling’, necessary in every process indus-try, is also described. Finally, elementary principles of ‘unsteady state diffusion’ and mass transfer accompanied by a chemical reaction are covered. SALIENT FEATURES : • A balanced coverage of theoretical principles and applications. • Important recent developments in mass transfer equipment and practice are included. • A large number of solved problems of varying levels of complexities showing the applications of the theory are included. • Many end-chapter exercises. • Chapter-wise multiple choice questions. • An Instructors manual for the teachers.

Catalytic Naphtha Reforming, Revised and Expanded

Catalytic Naphtha Reforming, Revised and Expanded
Author: George J. Antos
Publisher: CRC Press
Total Pages: 626
Release: 2004-02-23
Genre: Science
ISBN: 9780203913505

Catalytic Naphtha Reforming, Second Edition presents modern, crystal-clear explanations of every aspect of this critical process for generating high-octane reformate products for gasoline blending and production of benzene, toluene, and xylene (BTX) aromatics. The book details the chemistry of naphtha reforming, the preparation and characterization