Understanding Molecular Simulation
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Understanding Molecular Simulation
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Author : Daan Frenkel
language : en
Publisher: Elsevier
Release Date : 2001-10-19
Understanding Molecular Simulation written by Daan Frenkel and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-10-19 with Science categories.
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.
Understanding Molecular Simulation
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Author : Daan Frenkel
language : en
Publisher: Elsevier
Release Date : 2023-07-13
Understanding Molecular Simulation written by Daan Frenkel and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-13 with Science categories.
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
Understanding Molecular Simulation
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Author : Daan Frenkel
language : en
Publisher:
Release Date : 2025
Understanding Molecular Simulation written by Daan Frenkel and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025 with Intermolecular forces categories.
Applying Molecular Simulation And Computational Chemistry
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Author :
language : en
Publisher:
Release Date : 2001
Applying Molecular Simulation And Computational Chemistry written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Chemical reactions categories.
Foundations Of Molecular Modeling And Simulation
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Author : Peter T. Cummings
language : en
Publisher:
Release Date : 2001
Foundations Of Molecular Modeling And Simulation written by Peter T. Cummings and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Science categories.
Realistic Molecular Modeling Of Polyolefins And Polyolefin Mixtures
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Author : Brian J. Banaszak
language : en
Publisher:
Release Date : 2004
Realistic Molecular Modeling Of Polyolefins And Polyolefin Mixtures written by Brian J. Banaszak and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with categories.
A Study Of The Swelling Of Sodium Montmorillonite Silicate By Molecular Simulations
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Author : Yiu Keung Chan
language : en
Publisher:
Release Date : 1998
A Study Of The Swelling Of Sodium Montmorillonite Silicate By Molecular Simulations written by Yiu Keung Chan and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with categories.
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Author : Tōkyō Daigaku. Jishin Kenkyūjo
language : en
Publisher:
Release Date : 2001
written by Tōkyō Daigaku. Jishin Kenkyūjo and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Earthquakes categories.
Modern Technologies In Materials Mechanics And Intelligent Systems
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Author : X.Y. Huang
language : en
Publisher: Trans Tech Publications Ltd
Release Date : 2014-10-10
Modern Technologies In Materials Mechanics And Intelligent Systems written by X.Y. Huang and has been published by Trans Tech Publications Ltd this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-10-10 with Technology & Engineering categories.
Selected, peer reviewed papers from the 2014 4th International Conference on Intelligent System and Applied Material (GSAM 2014), August 23-24, 2014, Taiyuan, China
Introduction To Chemical Engineering Thermodynamics
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Author : Joseph Mauk Smith
language : en
Publisher: McGraw-Hill Science, Engineering & Mathematics
Release Date : 2001
Introduction To Chemical Engineering Thermodynamics written by Joseph Mauk Smith and has been published by McGraw-Hill Science, Engineering & Mathematics this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Science categories.
Presents comprehensive coverage of the subject of thermodynamics from a chemical engineering viewpoint. This text provides an exposition of the principles of thermodynamics and details their application to chemical processes. It contains problems, examples, and illustrations to help students understand complex concepts.