Multiscale Modeling Of Traditional And Dynamic Heterogeneous Catalytic Processes

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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.

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.

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.

Multiscale And Innovative Kinetic Approaches In Heterogeneous Catalysis

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Author : Pascal Granger
language : en
Publisher:
Release Date : 2019

Multiscale And Innovative Kinetic Approaches In Heterogeneous Catalysis written by Pascal Granger and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with Engineering (General). Civil engineering (General) 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.

Wavelet Based Surrogate Time Series For Multiscale Simulation Of Heterogeneous Catalysis

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Author :
language : en
Publisher:
Release Date : 2016

Wavelet Based Surrogate Time Series For Multiscale Simulation Of Heterogeneous Catalysis written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016 with categories.

We propose a wavelet-based scheme that encodes the essential dynamics of discrete microscale surface reactions in a form that can be coupled with continuum macroscale flow simulations with high computational efficiency. This makes it possible to simulate the dynamic behavior of reactor-scale heterogeneous catalysis without requiring detailed concurrent simulations at both the surface and continuum scales using different models. Our scheme is based on the application of wavelet-based surrogate time series that encodes the essential temporal and/or spatial fine-scale dynamics at the catalyst surface. The encoded dynamics are then used to generate statistically equivalent, randomized surrogate time series, which can be linked to the continuum scale simulation. As a result, we illustrate an application of this approach using two different kinetic Monte Carlo simulations with different characteristic behaviors typical for heterogeneous chemical reactions.

Multiscale Modeling

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Author : Pedro Derosa
language : en
Publisher: CRC Press
Release Date : 2010-12-09

Multiscale Modeling written by Pedro Derosa and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-12-09 with Science categories.

While the relevant features and properties of nanosystems necessarily depend on nanoscopic details, their performance resides in the macroscopic world. To rationally develop and accurately predict performance of these systems we must tackle problems where multiple length and time scales are coupled. Rather than forcing a single modeling approach to

Evidence For The Active Phase Of Heterogeneous Catalysts Through In Situ Reaction Product Imaging And Multiscale Modeling

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Author :
language : en
Publisher:
Release Date : 2016

Evidence For The Active Phase Of Heterogeneous Catalysts Through In Situ Reaction Product Imaging And Multiscale Modeling written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016 with categories.

Molecular Heterogeneous Catalysis

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Author : Rutger A. van Santen
language : en
Publisher: John Wiley & Sons
Release Date : 2009-06-10

Molecular Heterogeneous Catalysis written by Rutger A. van Santen 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 2009-06-10 with Science categories.

An integrated approach to the molecular theory of reaction mechanism in heterogeneous catalysis, largely based on the knowledge among the growing theoretical catalysis community over the past half century, and covering all major catalytic systems. The authors develop a general conceptual framework, including in-depth comparisons with enzyme catalysis, biomineralisation, organometallic and coordination chemistry. A chapter dedicated to molecular electrocatalysis addresses the molecular description of reactions at the liquid-solid interphase, while studies range from a quantum-chemical treatment of individual molecular states to dynamic Monte-Carlo simulations, including the full flexibility of the many-particle systems. Complexity in catalysis is explained in chapters on self-organization and self-assembly of catalysts, and other sections are devoted to evolutionary, combinatorial techniques as well as artificial chemistry.

Metallic Systems

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Author : Thomas C. Allison
language : en
Publisher: CRC Press
Release Date : 2011-05-09

Metallic Systems written by Thomas C. Allison and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-05-09 with Science categories.

Metallic systems are ubiquitous in daily life. They play key roles, for example, in the chemistry of many biomolecules, ionic solutions, nanoparticles, and catalytic processes. They may be in solid, liquid, or gaseous form. The interactions of other molecules with metal surfaces are of considerable importance. Each of these topics is addressed in M