Kinetic Monte Carlo Molecular Simulations for Fuel Cell Applications and Surface Reactions PDF Download

Author: Cem Ersungur
Publisher:
ISBN:
Category : Chemical reactions
Languages : en
Pages : 332

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Author: A.P.J. Jansen
Publisher: Springer
ISBN: 364229488X
Category : Science
Languages : en
Pages : 266

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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.

Author: Uwe Burghaus
Publisher:
ISBN: 9781594545313
Category : Mathematics
Languages : en
Pages : 0

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Book Description
The guidelines of this textbook are numerous example programs, flux diagrams, schemes, and figures presenting the obtained results. Step by step, the authors explain how steady state Monte Carlo Simulation (MCS) and time resolved, so-called kinetic or dynamic Monte Carlo Simulation (KMCS), schemes, respectively, can be set up. Furthermore, examples of classical Molecular Dynamics Simulations (MDS) are included. In addressing the same type of problem by way off all these methods, the different schemes can directly be compared. For the example programs, they have chosen problems related to the adsorption of gas-phase species on surfaces (i.e. mainly lattice models related to gas-surface adsorption dynamics). Furthermore, the growth of deposits on grid surfaces has been address including fractal growth phenomena.

Author: Keith E. Gubbins
Publisher: Taylor & Francis
ISBN: 9789056990053
Category : Molecules
Languages : en
Pages : 568

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Book Description
First published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.

Author: Nicolas Alonso-Vante
Publisher: John Wiley & Sons
ISBN: 3527348379
Category : Technology & Engineering
Languages : en
Pages : 581

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Book Description
Electrocatalysis for Membrane Fuel Cells Comprehensive resource covering hydrogen oxidation reaction, oxygen reduction reaction, classes of electrocatalytic materials, and characterization methods Electrocatalysis for Membrane Fuel Cells focuses on all aspects of electrocatalysis for energy applications, covering perspectives as well as the low-temperature fuel systems principles, with main emphasis on hydrogen oxidation reaction (HOR) and the oxygen reduction reaction (ORR). Following an introduction to basic principles of electrochemistry for electrocatalysis with attention to the methods to obtain the parameters crucial to characterize these systems, Electrocatalysis for Membrane Fuel Cells covers sample topics such as: Electrocatalytic materials and electrode configurations, including precious versus non-precious metal centers, stability and the role of supports for catalytic nano-objects; Fundamentals on characterization techniques of materials and the various classes of electrocatalytic materials; Theoretical explanations of materials and systems using both Density Functional Theory (DFT) and molecular modelling; Principles and methods in the analysis of fuel cells systems, fuel cells integration and subsystem design. Electrocatalysis for Membrane Fuel Cells quickly and efficiently introduces the field of electrochemistry, along with synthesis and testing in prototypes of materials, to researchers and professionals interested in renewable energy and electrocatalysis for chemical energy conversion.

Author:
Publisher: Elsevier
ISBN: 0128098945
Category : Science
Languages : en
Pages : 5276

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Book Description
Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry, Seven Volume Set summarizes current, fundamental knowledge of interfacial chemistry, bringing readers the latest developments in the field. As the chemical and physical properties and processes at solid and liquid interfaces are the scientific basis of so many technologies which enhance our lives and create new opportunities, its important to highlight how these technologies enable the design and optimization of functional materials for heterogeneous and electro-catalysts in food production, pollution control, energy conversion and storage, medical applications requiring biocompatibility, drug delivery, and more. This book provides an interdisciplinary view that lies at the intersection of these fields. Presents fundamental knowledge of interfacial chemistry, surface science and electrochemistry and provides cutting-edge research from academics and practitioners across various fields and global regions

Author: Wolf Vielstich
Publisher: John Wiley & Sons
ISBN: 0470723114
Category : Technology & Engineering
Languages : en
Pages : 1090

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Book Description
A timely addition to the highly acclaimed four-volume handbook set; volumes 5 and 6 highlight recent developments, particularly in the fields of new materials, molecular modeling and durability. Since the publication of the first four volumes of the Handbook of Fuel Cells in 2003, the focus of fuel cell research and development has shifted from optimizing fuel cell performance with well-known materials to developing new materials concepts, and to understanding the origins of materials and fuel cell degradation. This new two-volume set provides an authoritative and timely guide to these recent developments in fuel cell research.

Author: Andrzej Wieckowski
Publisher: CRC Press
ISBN: 0203912713
Category : Science
Languages : en
Pages : 970

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Book Description
Illustrating developments in electrochemical nanotechnology, heterogeneous catalysis, surface science and theoretical modelling, this reference describes the manipulation, characterization, control, and application of nanoparticles for enhanced catalytic activity and selectivity. It also offers experimental and synthetic strategies in nanoscale surface science. This standard-setting work clariefies several practical methods used to control the size, shape, crystal structure, and composition of nanoparticles; simulate metal-support interactions; predict nanoparticle behavior; enhance catalytic rates in gas phases; and examine catalytic functions on wet and dry surfaces.

Author:
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 312

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Book Description
"Education, arts and social sciences, natural and technical sciences in the United States and Canada".

Author: Olaf Deutschmann
Publisher: John Wiley & Sons
ISBN: 3527639888
Category : Science
Languages : en
Pages : 364

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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.