Download or read book Multiscale Modeling of Traditional and Dynamic Heterogeneous Catalytic Processes written by Gerhard Robert Wittreich and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Multiscale and Innovative Kinetic Approaches in Heterogeneous Catalysis written by Pascal Granger and published by MDPI. This book was released on 2019-07-11 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Modeling and Simulation of Heterogeneous Catalytic Processes written by and published by Academic Press. This book was released on 2014-09-22 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Multiscale and Innovative Kinetic Approaches in Heterogeneous Catalysis written by Pascal Granger and published by . This book was released on 2019 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Laboratory Studies of Heterogeneous Catalytic Processes written by E.G. Christoffel and published by Elsevier. This book was released on 1989-01-01 with total page 279 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Modeling and Simulation of Heterogeneous Catalytic Reactions written by Olaf Deutschmann and published by John Wiley & Sons. This book was released on 2013-09-18 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Dynamic Heterogeneous Catalysis written by Kenji Tamaru and published by . This book was released on 1978 with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Prediction of Heterogeneous Catalyst Properties Using Data driven Multiscale Modeling and Software Development written by Jonathan Lym and published by . This book was released on 2020 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: The world's demand for energy and materials is increasing as the population and the average standard of living grows. Scaling up existing chemical processes is not a sustainable method to meet this demand as this will accelerate environmental issues such as climate change. Instead, novel catalysts that show better performance than the current state-of-the-art catalysts will be necessary to improve chemical process efficiency and reduce environmental impact. This progress, however, can be stifled if the fundamental understanding of catalysts is not prioritized.
Download or read book Heterogeneous Catalysis at Nanoscale for Energy Applications written by Franklin (Feng) Tao and published by John Wiley & Sons. This book was released on 2015-02-17 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents both the fundamentals concepts and latestachievements of a field that is growing in importance since itrepresents a possible solution for global energy problems. It focuses on an atomic-level understanding ofheterogeneous catalysis involved in important energy conversionprocesses. It presents a concise picture for the entire areaof heterogeneous catalysis with vision at the atomic- and nano-scales, from synthesis, ex-situ and in-situ characterization,catalytic activity and selectivity, to mechanistic understandingbased on experimental exploration and theoretical simulation. The book: Addresses heterogeneous catalysis, one of the crucialtechnologies employed within the chemical and energyindustries Presents the recent advances in the synthesis andcharacterization of nanocatalysts as well as a mechanisticunderstanding of catalysis at atomic level for important processesof energy conversion Provides a foundation for the potential design ofrevolutionarily new technical catalysts and thus the furtherdevelopment of efficient technologies for the global energyeconomy Includes both theoretical studies and experimentalexploration Is useful as both a textbook for graduate and undergraduatestudents and a reference book for scientists and engineers inchemistry, materials science, and chemical engineering
Download or read book Evidence for the Active Phase of Heterogeneous Catalysts Through In Situ Reaction Product Imaging and Multiscale Modeling written by and published by . This book was released on 2016 with total page 9 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Data Driven Modeling in Understanding the Mechanism of Heterogeneous Catalytic Reactions written by Huijie Tian and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Molecular Heterogeneous Catalysis written by Rutger A. van Santen and published by Wiley-VCH. This book was released on 2006-03-10 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Ab Initio Modeling of Heterogeneous Catalysis Multiscale Analysis of Interacting Reaction Pathways written by Juan Manuel Lorenzi and published by . This book was released on 2017 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Heterogeneous Catalysis written by Rutger A. van Santen and published by John Wiley & Sons. This book was released on 2009-06-10 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Laboratory Studies of Heterogeneous Catalytic Processes written by Erhard G. Christoffel and published by . This book was released on 1989 with total page 263 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Electrocatalysis written by Richard C. Alkire and published by John Wiley & Sons. This book was released on 2013-12-16 with total page 315 pages. Available in PDF, EPUB and Kindle. Book excerpt: Catalysts speed up a chemical reaction or allow for reactions to take place that would not otherwise occur. The chemical nature of a catalyst and its structure are crucial for interactions with reaction intermediates. An electrocatalyst is used in an electrochemical reaction, for example in a fuel cell to produce electricity. In this case, reaction rates are also dependent on the electrode potential and the structure of the electrical double-layer. This work provides a valuable overview of this rapidly developing field by focusing on the aspects that drive the research of today and tomorrow. Key topics are discussed by leading experts, making this book a must-have for many scientists of the field with backgrounds in different disciplines, including chemistry, physics, biochemistry, engineering as well as surface and materials science. This book is volume XIV in the series "Advances in Electrochemical Sciences and Engineering".
Download or read book The Cell Method written by Elena Ferretti and published by Momentum Press. This book was released on 2014-02-02 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Cell Method (CM) is a computational tool that maintains critical multidimensional attributes of physical phenomena in analysis. This information is neglected in the differential formulations of the classical approaches of finite element, boundary element, finite volume, and finite difference analysis, often leading to numerical instabilities and spurious results. This book highlights the central theoretical concepts of the CM that preserve a more accurate and precise representation of the geometric and topological features of variables for practical problem solving. Important applications occur in fields such as electromagnetics, electrodynamics, solid mechanics and fluids. CM addresses non-locality in continuum mechanics, an especially important circumstance in modeling heterogeneous materials. Professional engineers and scientists, as well as graduate students, are offered: • A general overview of physics and its mathematical descriptions; • Guidance on how to build direct, discrete formulations; • Coverage of the governing equations of the CM, including nonlocality; • Explanations of the use of Tonti diagrams; and • References for further reading.
