Modeling and Simulation of Heterogeneous Catalytic Processes

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Publisher: Academic Press
ISBN: 012800455X
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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

Advances in Chemical Engineering

Author: Guy B. Marin
Publisher: Elsevier
ISBN: 9780080545875
Format: PDF, ePub
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Understanding and modeling the kinetics of chemical reactions is crucial to any research and development effort aimed at process optimization and innovation. This volume of Advances in Chemical Engineering provides four complementary points of view. It reflects state-of-the-art developments as well as views on the way to proceed by reporting on the efforts of a representative, sample of research and development groups. A first contribution by W.H. Green Jr. sets the scene. The author advocates a paradigm shift in chemical kinetics from "postdictive" to predictive models. The contribution from the Politecnico di Milano reports on the tremendous experience accumulated over the years in the field of steam cracking, one of the largest scale production processes of the petrochemical industry. The Russian school of chemical kinetics is represented by a chapter on oxidation of alkanes, this contribution addresses more "philosophical" issues. The last chapter gives an indication of the state-of-the-art in an industrial environment. Provides original reviews Presents leading chemical engineers as authors Reviews state-of-the-art developments

Spatially Resolved Operando Measurements in Heterogeneous Catalytic Reactors

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Publisher: Academic Press
ISBN: 012812590X
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Spatially Resolved Operando Measurements in Heterogeneous Catalytic Reactors, Volume 50, presents the latest on these essential components in the continuing search for better utilization of raw materials and energy that reduces impact on the environment. This latest release includes valuable chapters that present tactics on Understanding the performance of automotive catalysts via spatial resolution of reactions inside honeycomb monoliths, Operando spectroscopy in catalytic reactors, Spatio-temporal phenomena in monolithic reactors measured by combined spatially-resolved mass spectrometry and optical frequency domain reflectrometry, and In-situ spatially resolved techniques for the investigation of packed bed catalytic reactors: Current status and future outlook. This series presents the latest reviews of the state-of-the-art of in heterogeneous catalytic reactors and processes. Contains reviews by leading authorities in their respective areas Presents up-to-date reviews of the latest techniques in the modeling of catalytic processes Includes a broad mix of US and European authors, as well as academic, industrial and research institute perspectives Provides discussions on the connections between computation and experimental methods

Modeling and Simulation of Heterogeneous Catalytic Reactions

Author: Olaf Deutschmann
Publisher: John Wiley & Sons
ISBN: 3527639888
Format: PDF, Docs
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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.

Process Modeling and Simulation for Chemical Engineers

Author: Simant R. Upreti
Publisher: John Wiley & Sons
ISBN: 111891466X
Format: PDF, Kindle
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This book provides a rigorous treatment of the fundamental concepts and techniques involved in process modeling and simulation. The book allows the reader to: (i) Get a solid grasp of “under-the-hood” mathematical results (ii) Develop models of sophisticated processes (iii) Transform models to different geometries and domains as appropriate (iv) Utilize various model simplification techniques (v) Learn simple and effective computational methods for model simulation (vi) Intensify the effectiveness of their research Modeling and Simulation for Chemical Engineers: Theory and Practice begins with an introduction to the terminology of process modeling and simulation. Chapters 2 and 3 cover fundamental and constitutive relations, while Chapter 4 on model formulation builds on these relations. Chapters 5 and 6 introduce the advanced techniques of model transformation and simplification. Chapter 7 deals with model simulation, and the final chapter reviews important mathematical concepts. Presented in a methodical, systematic way, this book is suitable as a self-study guide or as a graduate reference, and includes examples, schematics and diagrams to enrich understanding. End of chapter problems with solutions and computer software available online at www.wiley.com/go/upreti/pms_for_chemical_engineers are designed to further stimulate readers to apply the newly learned concepts.

Mesoscale Modeling in Chemical Engineering

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Publisher: Academic Press
ISBN: 0128039310
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Mesoscale Modeling in Chemical Engineering, a volume in the Advances in Chemical Engineering series provides the reader with personal views of authorities in the field. Subjects covered are not limited to the classical chemical engineering disciplines, with contributions connecting chemical engineering to related scientific fields, thus providing new ideas for additional thought. The book balances well developed areas such as process industry, transformation of materials, energy, and environmental issues with areas where applications of chemical engineering are more recent or emerging. Contains reviews by leading authorities in the respective areas Presents Up-to-date reviews of latest techniques in modeling of catalytic processes Includes a mix of US and European authors, as well as academic/industrial/research institute perspectives Contains the critical connections between computation and experimental methods

Past and Present in DeNOx Catalysis From Molecular Modelling to Chemical Engineering

Author: Pascal Granger
Publisher: Elsevier
ISBN: 9780080554051
Format: PDF, ePub
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This book offers an overview of the state of the art in the field of DeNOx catalysis in order to focus novel orientations, new technological developments, from laboratory to industrial scale. A particular attention has been paid towards the implementation of catalytic processes for minimising NOx emissions either from stationary or mobile sources under lean condition to meet future standard regulations of NOx emissions. In the first part of this book, critical aspects reported in the literature which usually make difficult the achievement of efficient catalytic technologies in those conditions are summarised and analysed in order two separate new perspectives. The second part deals with fundamental aspects at molecular level. A better understanding of the reactions involved under unsteady-state conditions is probably a pre-requisite step for improving the performances of the actual processes or developing original ones. The development of powerful in situ spectroscopic techniques is of fundamental interest for kinetic modelling. Correlations between spectroscopic and kinetic data with those obtained from theoretical calculations are reported. Some illustrations emphasise the fact that these comparisons may help in determining the nature of the catalytic active sites and building predictive tools for simulations under running conditions. The latter part of this book will be illustrated by different practical approaches covering various aspects related to the catalysts preparation and the development of alternative technologies which include industrial considerations. - New technological developments for investigating catalytic reactions in transient conditions (in situ and operando spectroscopic techniques) - Concerted approaches in DeNOx catalysis - How academic aspects (kinetic, in situ spectroscopic measurements) can provide useful information for practical applications - Comparison of different approaches provided by academic and industrial partners

Computational Materials Science

Author: Wofram Hergert
Publisher: Springer Science & Business Media
ISBN: 9783540210511
Format: PDF, ePub, Mobi
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Computational Physics is now a discipline in its own right, comparable with theoretical and experimental physics. Computational Materials Science concentrates on the calculation of materials properties starting from microscopic theories. It has become a powerful tool in industrial research for designing new materials, modifying materials properties and optimizing chemical processes. This book focusses on the application of computational methods in new fields of research, such as nanotechnology, spintronics and photonics, which will provide the foundation for important technological advances in the future. Methods such as electronic structure calculations, molecular dynamics simulations and beyond are presented, the discussion extending from the basics to the latest applications.

Novel Catalysts in Advanced Oxidation of Organic Pollutants

Author: Süheyda Atalay
Publisher: Springer
ISBN: 3319289500
Format: PDF, Docs
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This brief summarizes the role of certain catalysts and associated processes that are involved in the reduction or elimination of hazardous substances from wastewater and the exploitation of renewable raw materials. The authors begin by providing a summary of the most recent developments in catalysts used in the advanced oxidation of organic pollutants in aqueous phase. Advanced Oxidation Processes (AOPS) are described in terms of homogeneous and heterogeneous catalysts. Some emphasis is placed on the role nanocatalysts, perovskite-type catalysts, and green catalysts play in several AOPs such as Fenton Chemistry, photocatalytic oxidation, and the hybrid technologies that combine different processes. Catalyst preparation, characterization, reaction chemistry, and process technology are described. Specific wastewater case studies which illustrate the role of these catalysts in AOPs completes the brief.