An Introduction To Kinetic Monte Carlo Simulations Of Surface Reactions

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An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions

Author : A.P.J. Jansen
Publisher : Springer
ISBN 13 : 364229488X
Total Pages : 266 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions by : A.P.J. Jansen

Download or read book An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions written by A.P.J. Jansen and published by Springer. This book was released on 2012-05-31 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 13 : 3527639888
Total Pages : 364 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Modeling and Simulation of Heterogeneous Catalytic Reactions by : Olaf Deutschmann

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.

Computational Modelling of Nanomaterials

Author : Panagiotis Grammatikopoulos
Publisher : Elsevier
ISBN 13 : 0128214988
Total Pages : 244 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis Computational Modelling of Nanomaterials by : Panagiotis Grammatikopoulos

Download or read book Computational Modelling of Nanomaterials written by Panagiotis Grammatikopoulos and published by Elsevier. This book was released on 2020-09-30 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method’s relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. Explores the major modelling techniques used for different classes of nanomaterial Assesses the best modelling technique to use for each different type of nanomaterials Discusses the challenges of using certain modelling techniques with specific nanomaterials

Monte Carlo Simulation in Statistical Physics

Author : Kurt Binder
Publisher : Springer
ISBN 13 : 3030107582
Total Pages : 258 pages
Book Rating : 4.0/5 (31 download)

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Book Synopsis Monte Carlo Simulation in Statistical Physics by : Kurt Binder

Download or read book Monte Carlo Simulation in Statistical Physics written by Kurt Binder and published by Springer. This book was released on 2019-04-30 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: The sixth edition of this highly successful textbook provides a detailed introduction to Monte Carlo simulation in statistical physics, which deals with the computer simulation of many-body systems in condensed matter physics and related fields of physics and beyond (traffic flows, stock market fluctuations, etc.). Using random numbers generated by a computer, these powerful simulation methods calculate probability distributions, making it possible to estimate the thermodynamic properties of various systems. The book describes the theoretical background of these methods, enabling newcomers to perform such simulations and to analyse their results. It features a modular structure, with two chapters providing a basic pedagogic introduction plus exercises suitable for university courses; the remaining chapters cover major recent developments in the field. This edition has been updated with two new chapters dealing with recently developed powerful special algorithms and with finite size scaling tools for the study of interfacial phenomena, which are important for nanoscience. Previous editions have been highly praised and widely used by both students and advanced researchers.

Modern Heterogeneous Catalysis

Author : Rutger A. van Santen
Publisher : John Wiley & Sons
ISBN 13 : 3527694528
Total Pages : 190 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Modern Heterogeneous Catalysis by : Rutger A. van Santen

Download or read book Modern Heterogeneous Catalysis written by Rutger A. van Santen and published by John Wiley & Sons. This book was released on 2017-02-15 with total page 190 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by one of the world's leading experts on the topic, this advanced textbook is the perfect introduction for newcomers to this exciting field. Concise and clear, the text focuses on such key aspects as kinetics, reaction mechanism and surface reactivity, concentrating on the essentials. The author also covers various catalytic systems, catalysis by design, and activation-deactivation. A website with supplementary material offers additional figures, original material and references.

Concepts of Modern Catalysis and Kinetics

Author : I. Chorkendorff
Publisher : John Wiley & Sons
ISBN 13 : 3527691308
Total Pages : 698 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Concepts of Modern Catalysis and Kinetics by : I. Chorkendorff

Download or read book Concepts of Modern Catalysis and Kinetics written by I. Chorkendorff and published by John Wiley & Sons. This book was released on 2017-07-06 with total page 698 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the past 12 years since its publication, Concepts of Modern Catalysis and Kinetics has become a standard textbook for graduate students at universities worldwide. Emphasizing fundamentals from thermodynamics, physical chemistry, spectroscopy, solid state chemistry and quantum chemistry, it introduces catalysis from a molecular perspective, and stresses how it is interwoven with the field of reaction kinetics. The authors go on to explain how the world of reacting molecules is connected to the real world of industry, by discussing the various scales (nano - micro - macro) that play a role in catalysis. Reflecting the modern-day focus on energy supplies, this third edition devotes attention to such processes as gas-to-liquids, coal-to-liquids, biomass conversion and hydrogen production. From reviews of the prior editions: 'Overall, this is a valuable book that I will use in teaching undergraduates and postgraduates.' (Angewandte Chemie - I. E.) '...this excellent book is highly recommended to students at technical universities, but also entrants in chemical industry. Furthermore, this informative handbook is also a must for all professionals in the community.' (AFS) 'I am impressed by the coverage of the book and it is a valuable addition to the catalysis literature and I highly recommend purchase' (Energy Sources)

Molecular Modeling of Corrosion Processes

Author : Christopher D. Taylor
Publisher : John Wiley & Sons
ISBN 13 : 1119057604
Total Pages : 272 pages
Book Rating : 4.1/5 (19 download)

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Book Synopsis Molecular Modeling of Corrosion Processes by : Christopher D. Taylor

Download or read book Molecular Modeling of Corrosion Processes written by Christopher D. Taylor and published by John Wiley & Sons. This book was released on 2015-04-27 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion Describes concepts of molecular modeling in the context of materials corrosion Includes recent examples of applications of molecular modeling to corrosion phenomena throughout the text Details how molecular modeling can give insights into the multitude of interconnected and complex processes that comprise the corrosion of metals Covered applications include diffusion and electron transfer at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inhibition, interrogating surface chemistry, and properties of passive films Presents current challenges and likely developments in this field for the future

Proceedings of the 11th IEA International Workshop on Beryllium Technology (BeWS-11), Barcelona, Spain, 12-13 September 2013

Author : Vladimirov, Pavel
Publisher : KIT Scientific Publishing
ISBN 13 : 3731503093
Total Pages : 236 pages
Book Rating : 4.7/5 (315 download)

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Book Synopsis Proceedings of the 11th IEA International Workshop on Beryllium Technology (BeWS-11), Barcelona, Spain, 12-13 September 2013 by : Vladimirov, Pavel

Download or read book Proceedings of the 11th IEA International Workshop on Beryllium Technology (BeWS-11), Barcelona, Spain, 12-13 September 2013 written by Vladimirov, Pavel and published by KIT Scientific Publishing. This book was released on 2015-03-25 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Reaction Rate Theory and Rare Events

Author : Baron Peters
Publisher : Elsevier
ISBN 13 : 0444594701
Total Pages : 634 pages
Book Rating : 4.4/5 (445 download)

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Book Synopsis Reaction Rate Theory and Rare Events by : Baron Peters

Download or read book Reaction Rate Theory and Rare Events written by Baron Peters and published by Elsevier. This book was released on 2017-03-22 with total page 634 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events Uses graphics and explicit examples to explain concepts Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises

Introduction to Computational Materials Science

Author : Richard LeSar
Publisher : Cambridge University Press
ISBN 13 : 0521845874
Total Pages : 429 pages
Book Rating : 4.5/5 (218 download)

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Book Synopsis Introduction to Computational Materials Science by : Richard LeSar

Download or read book Introduction to Computational Materials Science written by Richard LeSar and published by Cambridge University Press. This book was released on 2013-03-28 with total page 429 pages. Available in PDF, EPUB and Kindle. Book excerpt: Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behavior. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modeling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.

A Practical Guide to Kinetic Monte Carlo Simulations and Classical Molecular Dynamics Simulations

Author : Uwe Burghaus
Publisher :
ISBN 13 : 9781594545313
Total Pages : 0 pages
Book Rating : 4.5/5 (453 download)

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Book Synopsis A Practical Guide to Kinetic Monte Carlo Simulations and Classical Molecular Dynamics Simulations by : Uwe Burghaus

Download or read book A Practical Guide to Kinetic Monte Carlo Simulations and Classical Molecular Dynamics Simulations written by Uwe Burghaus and published by . This book was released on 2006 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Metal Oxide Nanoparticles, 2 Volume Set

Author : Oliver Diwald
Publisher : John Wiley & Sons
ISBN 13 : 1119436745
Total Pages : 903 pages
Book Rating : 4.1/5 (194 download)

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Book Synopsis Metal Oxide Nanoparticles, 2 Volume Set by : Oliver Diwald

Download or read book Metal Oxide Nanoparticles, 2 Volume Set written by Oliver Diwald and published by John Wiley & Sons. This book was released on 2021-09-14 with total page 903 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal Oxide Nanoparticles A complete nanoparticle resource for chemists and industry professionals Metal oxide nanoparticles are integral to a wide range of natural and technological processes—from mineral transformation to electronics. Additionally, the fields of engineering, electronics, energy technology, and electronics all utilize metal oxide nanoparticle powders. Metal Oxide Nanoparticles: Formation, Functional Properties, and Interfaces presents readers with the most relevant synthesis and formulation approaches for using metal oxide nanoparticles as functional materials. It covers common processing routes and the assessment of physical and chemical particle properties through comprehensive and complementary characterization methods. This book will serve as an introduction to nanoparticle formulation, their interface chemistry and functional properties at the nanoscale. It will also act as an in-depth resource, sharing detailed information on advanced approaches to the physical, chemical, surface, and interface characterization of metal oxide nanoparticle powders and dispersions. Addresses the application of metal oxide nanoparticles and its economic impact Examines particle synthesis, including the principles of selected bottom-up strategies Explores nanoparticle formulation—a selection of processing and application routes Discusses the significance of particle surfaces and interfaces on structure formation, stability and functional materials properties Covers metal oxide nanoparticle characterization at different length scales With this valuable resource, academic researchers, industrial chemists, and PhD students can all gain insight into the synthesis, properties, and applications of metal oxide nanoparticles.

Handbook of Materials Modeling

Author : Sidney Yip
Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Physics of Surface, Interface and Cluster Catalysis

Author : Hideaki Kasai
Publisher :
ISBN 13 : 9780750311663
Total Pages : 0 pages
Book Rating : 4.3/5 (116 download)

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Book Synopsis Physics of Surface, Interface and Cluster Catalysis by : Hideaki Kasai

Download or read book Physics of Surface, Interface and Cluster Catalysis written by Hideaki Kasai and published by . This book was released on 2016 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Methods in Catalysis and Materials Science

Author : Rutger A. van Santen
Publisher : John Wiley & Sons
ISBN 13 : 3527802665
Total Pages : 472 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Computational Methods in Catalysis and Materials Science by : Rutger A. van Santen

Download or read book Computational Methods in Catalysis and Materials Science written by Rutger A. van Santen and published by John Wiley & Sons. This book was released on 2015-11-19 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.

Numerical Modeling of Stagnation Flows over Porous Catalytic Surfaces

Author : Karadeniz, Hueseyin
Publisher : KIT Scientific Publishing
ISBN 13 : 3731504340
Total Pages : 228 pages
Book Rating : 4.7/5 (315 download)

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Book Synopsis Numerical Modeling of Stagnation Flows over Porous Catalytic Surfaces by : Karadeniz, Hueseyin

Download or read book Numerical Modeling of Stagnation Flows over Porous Catalytic Surfaces written by Karadeniz, Hueseyin and published by KIT Scientific Publishing. This book was released on 2016-04-08 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computational Science — ICCS 2001

Author : Vassil N. Alexandrov
Publisher : Springer
ISBN 13 : 3540455450
Total Pages : 1305 pages
Book Rating : 4.5/5 (44 download)

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Book Synopsis Computational Science — ICCS 2001 by : Vassil N. Alexandrov

Download or read book Computational Science — ICCS 2001 written by Vassil N. Alexandrov and published by Springer. This book was released on 2003-05-15 with total page 1305 pages. Available in PDF, EPUB and Kindle. Book excerpt: LNCS volumes 2073 and 2074 contain the proceedings of the International Conference on Computational Science, ICCS 2001, held in San Francisco, California, May 27 -31, 2001. The two volumes consist of more than 230 contributed and invited papers that reflect the aims of the conference to bring together researchers and scientists from mathematics and computer science as basic computing disciplines, researchers from various application areas who are pioneering advanced application of computational methods to sciences such as physics, chemistry, life sciences, and engineering, arts and humanitarian fields, along with software developers and vendors, to discuss problems and solutions in the area, to identify new issues, and to shape future directions for research, as well as to help industrial users apply various advanced computational techniques.