An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions

An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions
Author: A.P.J. Jansen
Publisher: Springer
Total Pages: 266
Release: 2012-05-31
Genre: Science
ISBN: 364229488X

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

Modeling and Simulation of Heterogeneous Catalytic Reactions
Author: Olaf Deutschmann
Publisher: John Wiley & Sons
Total Pages: 364
Release: 2013-09-18
Genre: Science
ISBN: 3527639888

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

Computational Modelling of Nanomaterials
Author: Panagiotis Grammatikopoulos
Publisher: Elsevier
Total Pages: 246
Release: 2020-09-30
Genre: Technology & Engineering
ISBN: 0128214988

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

Monte Carlo Simulation in Statistical Physics
Author: Kurt Binder
Publisher: Springer
Total Pages: 272
Release: 2019-04-30
Genre: Science
ISBN: 3030107582

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

Modern Heterogeneous Catalysis
Author: Rutger A. van Santen
Publisher: John Wiley & Sons
Total Pages: 592
Release: 2017-02-15
Genre: Technology & Engineering
ISBN: 3527694528

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.

Markov Chain Monte Carlo Simulations and Their Statistical Analysis

Markov Chain Monte Carlo Simulations and Their Statistical Analysis
Author: Bernd A. Berg
Publisher: World Scientific
Total Pages: 380
Release: 2004
Genre: Science
ISBN: 9812389350

This book teaches modern Markov chain Monte Carlo (MC) simulation techniques step by step. The material should be accessible to advanced undergraduate students and is suitable for a course. It ranges from elementary statistics concepts (the theory behind MC simulations), through conventional Metropolis and heat bath algorithms, autocorrelations and the analysis of the performance of MC algorithms, to advanced topics including the multicanonical approach, cluster algorithms and parallel computing. Therefore, it is also of interest to researchers in the field. The book relates the theory directly to Web-based computer code. This allows readers to get quickly started with their own simulations and to verify many numerical examples easily. The present code is in Fortran 77, for which compilers are freely available. The principles taught are important for users of other programming languages, like C or C++.

Concepts of Modern Catalysis and Kinetics

Concepts of Modern Catalysis and Kinetics
Author: I. Chorkendorff
Publisher: John Wiley & Sons
Total Pages: 527
Release: 2017-05-30
Genre: Technology & Engineering
ISBN: 3527691286

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)

Reaction Rate Theory and Rare Events

Reaction Rate Theory and Rare Events
Author: Baron Peters
Publisher: Elsevier
Total Pages: 636
Release: 2017-03-22
Genre: Technology & Engineering
ISBN: 0444594701

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

Molecular Modeling of Corrosion Processes

Molecular Modeling of Corrosion Processes
Author: Christopher D. Taylor
Publisher: John Wiley & Sons
Total Pages: 273
Release: 2015-04-27
Genre: Science
ISBN: 1119057604

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