Author: Ronald Johannes Gelten
Publisher:
ISBN: 9789038609805
Category :
Languages : en
Pages : 153
Book Description
Monte Carlo Simulations of Catalytic Surface Reactions
Author: Ronald Johannes Gelten
Publisher:
ISBN: 9789038609805
Category :
Languages : en
Pages : 153
Book Description
Publisher:
ISBN: 9789038609805
Category :
Languages : en
Pages : 153
Book Description
Catalytic Surface Reactions
Dynamic Monte-Carlo Simulations of Catalytic Surface Reactions
Author: Ralf Kissel-Osterrieder
Publisher:
ISBN:
Category :
Languages : en
Pages : 19
Book Description
Publisher:
ISBN:
Category :
Languages : en
Pages : 19
Book Description
An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions
Author: A.P.J. Jansen
Publisher: Springer
ISBN: 364229488X
Category : Science
Languages : en
Pages : 266
Book Description
Kinetic Monte Carlo (kMC) simulations still represent a quite new area of research, with a rapidly growing number of publications. Broadly speaking, kMC can be applied to any system describable as a set of minima of a potential-energy surface, the evolution of which will then be regarded as hops from one minimum to a neighboring one. The hops in kMC are modeled as stochastic processes and the algorithms use random numbers to determine at which times the hops occur and to which neighboring minimum they go. Sometimes this approach is also called dynamic MC or Stochastic Simulation Algorithm, in particular when it is applied to solving macroscopic rate equations. This book has two objectives. First, it is a primer on the kMC method (predominantly using the lattice-gas model) and thus much of the book will also be useful for applications other than to surface reactions. Second, it is intended to teach the reader what can be learned from kMC simulations of surface reaction kinetics. With these goals in mind, the present text is conceived as a self-contained introduction for students and non-specialist researchers alike who are interested in entering the field and learning about the topic from scratch.
Publisher: Springer
ISBN: 364229488X
Category : Science
Languages : en
Pages : 266
Book Description
Kinetic Monte Carlo (kMC) simulations still represent a quite new area of research, with a rapidly growing number of publications. Broadly speaking, kMC can be applied to any system describable as a set of minima of a potential-energy surface, the evolution of which will then be regarded as hops from one minimum to a neighboring one. The hops in kMC are modeled as stochastic processes and the algorithms use random numbers to determine at which times the hops occur and to which neighboring minimum they go. Sometimes this approach is also called dynamic MC or Stochastic Simulation Algorithm, in particular when it is applied to solving macroscopic rate equations. This book has two objectives. First, it is a primer on the kMC method (predominantly using the lattice-gas model) and thus much of the book will also be useful for applications other than to surface reactions. Second, it is intended to teach the reader what can be learned from kMC simulations of surface reaction kinetics. With these goals in mind, the present text is conceived as a self-contained introduction for students and non-specialist researchers alike who are interested in entering the field and learning about the topic from scratch.
Modeling and Simulation of Heterogeneous Catalytic Reactions
Author: Olaf Deutschmann
Publisher: John Wiley & Sons
ISBN: 3527639888
Category : Science
Languages : en
Pages : 364
Book Description
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.
Publisher: John Wiley & Sons
ISBN: 3527639888
Category : Science
Languages : en
Pages : 364
Book Description
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.
DFT-based Kinetic Monte Carlo Simulations of Oxidation Reactions Over the RuO2(110) Model Catalyst Surface
Monte Carlo Simulation of Surface Reactions
Author: Benjamin J. Brosilow
Publisher:
ISBN:
Category :
Languages : en
Pages : 119
Book Description
Publisher:
ISBN:
Category :
Languages : en
Pages : 119
Book Description
Monte Carlo simulations of oscillations, chaos and pattern formation in heterogeneous catalytic reactions
Author: Vladimir Petrovich Zhdanov
Publisher:
ISBN:
Category :
Languages : en
Pages : 95
Book Description
Publisher:
ISBN:
Category :
Languages : en
Pages : 95
Book Description
Monte Carlo Simulations of Oscillations, Chaos and Pattern Formation in Heterogeneous Catalytic Reactions
Author: Vladimir Petrovich Zhdanov
Publisher:
ISBN:
Category :
Languages : en
Pages : 95
Book Description
Publisher:
ISBN:
Category :
Languages : en
Pages : 95
Book Description
Physics of Surface, Interface and Cluster Catalysis
Author: Hideaki Kasai
Publisher:
ISBN: 9780750311663
Category : Catalysis
Languages : en
Pages : 0
Book Description
Physics of Surface, Interface and Cluster Catalysis reviews the fundamental physics of catalysis from simple surface models through to complex cluster and catalytic structures. It is the first book to provide a coherent collection of the physics of catalysis, and shows how physics has provided and continues to provide clarity and insight into many complex catalysis problems, reviewing both recent developments and prospects for future developments in the field.
Publisher:
ISBN: 9780750311663
Category : Catalysis
Languages : en
Pages : 0
Book Description
Physics of Surface, Interface and Cluster Catalysis reviews the fundamental physics of catalysis from simple surface models through to complex cluster and catalytic structures. It is the first book to provide a coherent collection of the physics of catalysis, and shows how physics has provided and continues to provide clarity and insight into many complex catalysis problems, reviewing both recent developments and prospects for future developments in the field.