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A Practical Guide To Kinetic Monte Carlo Simulations And Classical Molecular Dynamics Simulations
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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.
Book Synopsis Understanding Molecular Simulation by : Daan Frenkel
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: Transition path sampling and diffusive barrier crossing to simulaterare events Dissipative particle dynamic as a course-grained simulation technique Novel schemes to compute the long-ranged forces Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations Multiple-time step algorithms as an alternative for constraints Defects in solids The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Book Synopsis A Practical Introduction to the Simulation of Molecular Systems by : Martin J. Field
Download or read book A Practical Introduction to the Simulation of Molecular Systems written by Martin J. Field and published by Cambridge University Press. This book was released on 2007-07-19 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.
Book Synopsis Introduction to Practice of Molecular Simulation by : Akira Satoh
Download or read book Introduction to Practice of Molecular Simulation written by Akira Satoh and published by Elsevier. This book was released on 2010-12-17 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills in developing simulation programs by providing physical problems and sample simulation programs for them to use. Provides tools to develop skills in developing simulations programs Includes sample simulation programs for the reader to use Appendix explains Fortran and C languages in simple terms to allow the non-expert to use them
Book Synopsis Computer Simulation of Liquids by : M. P. Allen
Download or read book Computer Simulation of Liquids written by M. P. Allen and published by . This book was released on 2017 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This work provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids.
Book Synopsis Understanding Molecular Simulation by : Daan Frenkel
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2023-07-13 with total page 868 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition’s publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed. Fully updated guide to both the current state and latest developments in the field of molecular simulation, including added and expanded information on such topics as molecular dynamics and statistical assessment of simulation results Gives a rounded overview by showing fundamental background information in practice via new examples in a range of key fields Provides online access to new data, algorithms and tutorial slides to support and encourage practice and learning
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.
Book Synopsis Bridging the Time Scales by : Peter Nielaba
Download or read book Bridging the Time Scales written by Peter Nielaba and published by Springer Science & Business Media. This book was released on 2007-10-13 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt: The behaviour of many complex materials extends over time- and lengthscales well beyond those that can normally be described using standard molecular dynamics or Monte Carlo simulation techniques. As progress is coming more through refined simulation methods than from increased computer power, this volume is intended as both an introduction and a review of all relevant modern methods that will shape molecular simulation in the forthcoming decade. Written as a set of tutorial reviews, the book will be of use to specialists and nonspecialists alike.
Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David P. Landau
Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David P. Landau and published by Cambridge University Press. This book was released on 2000-08-17 with total page 402 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes all aspects of Monte Carlo simulation of complex physical systems encountered in condensed-matter physics and statistical mechanics, as well as in related fields, such as polymer science and lattice gauge theory. The authors give a succinct overview of simple sampling methods and develop the importance sampling method. In addition they introduce quantum Monte Carlo methods, aspects of simulations of growth phenomena and other systems far from equilibrium, and the Monte Carlo Renormalization Group approach to critical phenomena. The book includes many applications, examples, and current references, and exercises to help the reader.
Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David P. Landau
Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David P. Landau and published by Cambridge University Press. This book was released on 2009-09-10 with total page 489 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dealing with all aspects of Monte Carlo simulation of complex physical systems encountered in condensed-matter physics and statistical mechanics, this book provides an introduction to computer simulations in physics. This edition now contains material describing powerful new algorithms that have appeared since the previous edition was published, and highlights recent technical advances and key applications that these algorithms now make possible. Updates also include several new sections and a chapter on the use of Monte Carlo simulations of biological molecules. Throughout the book there are many applications, examples, recipes, case studies, and exercises to help the reader understand the material. It is ideal for graduate students and researchers, both in academia and industry, who want to learn techniques that have become a third tool of physical science, complementing experiment and analytical theory.
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 276 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
Download or read book Nanopackaging written by James E. Morris and published by Springer Science & Business Media. This book was released on 2008-12-30 with total page 553 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a comprehensive overview of nanoscale electronics and systems packaging, and covers nanoscale structures, nanoelectronics packaging, nanowire applications in packaging, and offers a roadmap for future trends. Composite materials are studied for high-k dielectrics, resistors and inductors, electrically conductive adhesives, conductive "inks," underfill fillers, and solder enhancement. The book is intended for industrial and academic researchers, industrial electronics packaging engineers who need to keep abreast of progress in their field, and others with interests in nanotechnology. It surveys the application of nanotechnologies to electronics packaging, as represented by current research across the field.
Book Synopsis Molecular Dynamics by : Perla Balbuena
Download or read book Molecular Dynamics written by Perla Balbuena and published by Elsevier. This book was released on 1999-04-22 with total page 971 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.
Book Synopsis Advances in Computer Simulation Studies on Crystal Growth by : Hiroki Nada
Download or read book Advances in Computer Simulation Studies on Crystal Growth written by Hiroki Nada and published by MDPI. This book was released on 2018-11-16 with total page 207 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a printed edition of the Special Issue "Advances in Computer Simulation Studies on Crystal Growth" that was published in Crystals
Book Synopsis Applications of Molecular Simulation in the Oil and Gas Industry by : Philippe Ungerer
Download or read book Applications of Molecular Simulation in the Oil and Gas Industry written by Philippe Ungerer and published by Editions TECHNIP. This book was released on 2005 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is an emerging technology for determining the properties of many systems that are of interest to the oil and gas industry, and more generally to the chemical industry. Based on a universally accepted theoretical background, molecular simulation accounts for the precise structure of molecules in evaluating their interactions. Taking advantage of the availability of powerful computers at moderate cost, molecular simulation is now providing reliable predictions in many cases where classical methods (such as equations of state or group contribution methods) have limited prediction capabilities. This is particularly useful for designing processes involving toxic components, extreme pressure conditions, or adsorption selectivity in microporous adsorbents. Molecular simulation moreover provides a detailed understanding of system behaviour. As illustrated by their award from the American Institute of Chemical Engineers for the best overall performance at the Fluid Simulation Challenge 2004, the authors are recognized experts in Monte Carlo simulation techniques, which they use to address equilibrium properties. This book presents these techniques in sufficient detail for readers to understand how simulation works, and describes many applications for industrially relevant problems. The book is primarily dedicated to chemical engineers who are not yet conversant with molecular simulation techniques. In addition, specialists in molecular simulation will be interested in the large scope of applications presented (including fluid properties, fluid phase equilibria, adsorption in zeolites, etc.).Contents: 1. Introduction. 2. Basics of Molecular Simulation. 3. Fluid Phase Equilibria and Fluid Properties. 4. Adsorption. 5. Conclusion and Perspectives. Appendix
Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David Landau
Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David Landau and published by Cambridge University Press. This book was released on 2021-07-29 with total page 583 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dealing with all aspects of Monte Carlo simulation of complex physical systems encountered in condensed matter physics and statistical mechanics, this book provides an introduction to computer simulations in physics. The 5th edition contains extensive new material describing numerous powerful algorithms and methods that represent recent developments in the field. New topics such as active matter and machine learning are also introduced. Throughout, there are many applications, examples, recipes, case studies, and exercises to help the reader fully comprehend the material. This book is ideal for graduate students and researchers, both in academia and industry, who want to learn techniques that have become a third tool of physical science, complementing experiment and analytical theory.
Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David Landau
Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David Landau and published by Cambridge University Press. This book was released on 2021-07-29 with total page 583 pages. Available in PDF, EPUB and Kindle. Book excerpt: Unique coverage of Monte Carlo methods for both continuum and lattice systems, explaining particularly analysis of phase transitions.
