Computer Simulation In Chemical Physics
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Computer Simulation In Chemical Physics
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Author : M. P. Allen
language : en
Publisher: Springer Science & Business Media
Release Date : 1993
Computer Simulation In Chemical Physics written by M. P. Allen and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with Mathematics categories.
Proceedings of a NATO ASI held near Alghero, Italy in September 1992. The school focused on recent progress in applying the methods of computer simulation to problems in chemical physics. The 14 lectures address topics including the molecular dynamics method, advanced Monte Carlo techniques, thermodynamic constraints, computer simulations in the Gibbs ensemble, effective pair potentials and beyond, first principles molecular dynamics, computer simulation methods for nonadiabatic dynamics in condensed systems, long length- scale aspects of self organization phenomena, computer simulation of polymers, computer simulation of surfactants, parallel computing and molecular dynamics simulations, and scientific visualization--a user view. Annotation copyright by Book News, Inc., Portland, OR
Computer Simulation In Chemical Physics
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Author : P. A. Netz
language : en
Publisher:
Release Date : 2016-04
Computer Simulation In Chemical Physics written by P. A. Netz and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04 with categories.
Computer Simulation In Chemical Physics
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Author : M.P. Allen
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computer Simulation In Chemical Physics written by M.P. Allen and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.
Computer Simulation Of Liquids
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Author : Michael P. Allen
language : en
Publisher: Oxford University Press
Release Date : 2017-08-15
Computer Simulation Of Liquids written by Michael P. Allen and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-08-15 with Science categories.
This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The second edition of this pioneering book aims to explain how simulation programs work, how to use them, and how to interpret the results, with examples of the latest research in this rapidly evolving field. Accompanying programs in Fortran and Python provide practical, hands-on, illustrations of the ideas in the text.
Encyclopedia Of Chemical Physics And Physical Chemistry
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Author : John H. Moore
language : en
Publisher: CRC Press
Release Date : 2023-07-03
Encyclopedia Of Chemical Physics And Physical Chemistry written by John H. Moore and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-03 with Science categories.
The Encyclopedia of Physical Chemistry and Chemical Physics introduces possibly unfamiliar areas, explains important experimental and computational techniques, and describes modern endeavors. The encyclopedia quickly provides the basics, defines the scope of each subdiscipline, and indicates where to go for a more complete and detailed explanation. Particular attention has been paid to symbols and abbreviations to make this a user-friendly encyclopedia. Care has been taken to ensure that the reading level is suitable for the trained chemist or physicist. The encyclopedia is divided in three major sections: FUNDAMENTALS: the mechanics of atoms and molecules and their interactions, the macroscopic and statistical description of systems at equilibrium, and the basic ways of treating reacting systems. The contributions in this section assume a somewhat less sophisticated audience than the two subsequent sections. At least a portion of each article inevitably covers material that might also be found in a modern, undergraduate physical chemistry text. METHODS: the instrumentation and fundamental theory employed in the major spectroscopic techniques, the experimental means for characterizing materials, the instrumentation and basic theory employed in the study of chemical kinetics, and the computational techniques used to predict the static and dynamic properties of materials. APPLICATIONS: specific topics of current interest and intensive research. For the practicing physicist or chemist, this encyclopedia is the place to start when confronted with a new problem or when the techniques of an unfamiliar area might be exploited. For a graduate student in chemistry or physics, the encyclopedia gives a synopsis of the basics and an overview of the range of activities in which physical principles are applied to chemical problems. It will lead any of these groups to the salient points of a new field as rapidly as possible and gives pointers as to where to read about the topic in more detail.
Advanced Computer Simulation Approaches For Soft Matter Sciences I
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Author : Christian Holm
language : en
Publisher: Springer Science & Business Media
Release Date : 2005-02-14
Advanced Computer Simulation Approaches For Soft Matter Sciences I written by Christian Holm and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-02-14 with Science categories.
Soft matter science is nowadays an acronym for an increasingly important class of materials, which ranges from polymers, liquid crystals, colloids up to complex macromolecular assemblies, covering sizes from the nanoscale up the microscale. Computer simulations have proven as an indispensable, if not the most powerful, tool to understand properties of these materials and link theoretical models to experiments. In this first volume of a small series recognized leaders of the field review advanced topics and provide critical insight into the state-of-the-art methods and scientific questions of this lively domain of soft condensed matter research.
Computer Simulations In Condensed Matter From Materials To Chemical Biology Volume 1
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Author : Mauro Ferrario
language : en
Publisher: Springer
Release Date : 2007-03-09
Computer Simulations In Condensed Matter From Materials To Chemical Biology Volume 1 written by Mauro Ferrario and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-03-09 with Science categories.
This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.
Computer Simulation Validation
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Author : Claus Beisbart
language : en
Publisher: Springer
Release Date : 2019-04-09
Computer Simulation Validation written by Claus Beisbart and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-04-09 with Computers categories.
This unique volume introduces and discusses the methods of validating computer simulations in scientific research. The core concepts, strategies, and techniques of validation are explained by an international team of pre-eminent authorities, drawing on expertise from various fields ranging from engineering and the physical sciences to the social sciences and history. The work also offers new and original philosophical perspectives on the validation of simulations. Topics and features: introduces the fundamental concepts and principles related to the validation of computer simulations, and examines philosophical frameworks for thinking about validation; provides an overview of the various strategies and techniques available for validating simulations, as well as the preparatory steps that have to be taken prior to validation; describes commonly used reference points and mathematical frameworks applicable to simulation validation; reviews the legal prescriptions, and the administrative and procedural activities related to simulation validation; presents examples of best practice that demonstrate how methods of validation are applied in various disciplines and with different types of simulation models; covers important practical challenges faced by simulation scientists when applying validation methods and techniques; offers a selection of general philosophical reflections that explore the significance of validation from a broader perspective. This truly interdisciplinary handbook will appeal to a broad audience, from professional scientists spanning all natural and social sciences, to young scholars new to research with computer simulations. Philosophers of science, and methodologists seeking to increase their understanding of simulation validation, will also find much to benefit from in the text.
Monte Carlo Methods In Chemical Physics
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Author : David M. Ferguson
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-09
Monte Carlo Methods In Chemical Physics written by David M. Ferguson and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-09 with Science categories.
In Monte Carlo Methods in Chemical Physics: An Introduction to the Monte Carlo Method for Particle Simulations J. Ilja Siepmann Random Number Generators for Parallel Applications Ashok Srinivasan, David M. Ceperley and Michael Mascagni Between Classical and Quantum Monte Carlo Methods: "Variational" QMC Dario Bressanini and Peter J. Reynolds Monte Carlo Eigenvalue Methods in Quantum Mechanics and Statistical Mechanics M. P. Nightingale and C.J. Umrigar Adaptive Path-Integral Monte Carlo Methods for Accurate Computation of Molecular Thermodynamic Properties Robert Q. Topper Monte Carlo Sampling for Classical Trajectory Simulations Gilles H. Peslherbe Haobin Wang and William L. Hase Monte Carlo Approaches to the Protein Folding Problem Jeffrey Skolnick and Andrzej Kolinski Entropy Sampling Monte Carlo for Polypeptides and Proteins Harold A. Scheraga and Minh-Hong Hao Macrostate Dissection of Thermodynamic Monte Carlo Integrals Bruce W. Church, Alex Ulitsky, and David Shalloway Simulated Annealing-Optimal Histogram Methods David M. Ferguson and David G. Garrett Monte Carlo Methods for Polymeric Systems Juan J. de Pablo and Fernando A. Escobedo Thermodynamic-Scaling Methods in Monte Carlo and Their Application to Phase Equilibria John Valleau Semigrand Canonical Monte Carlo Simulation: Integration Along Coexistence Lines David A. Kofke Monte Carlo Methods for Simulating Phase Equilibria of Complex Fluids J. Ilja Siepmann Reactive Canonical Monte Carlo J. Karl Johnson New Monte Carlo Algorithms for Classical Spin Systems G. T. Barkema and M.E.J. Newman
Encyclopedia Of Chemical Physics And Physical Chemistry Applications
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Author : Nicholas D. Spencer
language : en
Publisher: Taylor & Francis
Release Date : 2001
Encyclopedia Of Chemical Physics And Physical Chemistry Applications written by Nicholas D. Spencer and has been published by Taylor & Francis this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Chemistry, Physical and theoretical categories.