Molecular Dynamics Simulation Book

Molecular Dynamics Simulation


  • Author : Giovanni Ciccotti
  • Publisher : MDPI
  • Release Date : 2018-10-08
  • Genre: Electronic book
  • Pages : 627
  • ISBN 10 : 9783906980652
  • Total Read : 73
  • File Size : 16,5 Mb

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Molecular Dynamics Simulation Summary:

Printed Edition of the Special Issue Published in Entropy

The Art of Molecular Dynamics Simulation Book
Score: 4
From 5 Ratings

The Art of Molecular Dynamics Simulation


  • Author : D. C. Rapaport
  • Publisher : Cambridge University Press
  • Release Date : 2004-04
  • Genre: Science
  • Pages : 568
  • ISBN 10 : 0521825687
  • Total Read : 98
  • File Size : 8,6 Mb

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The Art of Molecular Dynamics Simulation Summary:

First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.

Molecular Dynamics Simulation Book

Molecular Dynamics Simulation


  • Author : Kun Zhou
  • Publisher : Academic Press
  • Release Date : 2022-02-10
  • Genre: Technology & Engineering
  • Pages : 374
  • ISBN 10 : 9780128166161
  • Total Read : 63
  • File Size : 16,8 Mb

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Molecular Dynamics Simulation Summary:

Molecular Dynamic Simulation: Fundamentals and Applications explains the fundamentals of MD simulation and explores recent developments in advanced modeling approaches based on the MD method. The improvements in efficiency and accuracy delivered by this new research are explained to help readers apply them to a wide range of tasks. Details of the implementation of MD simulation are illustrated by presenting the applications of MD simulation in various aspects of materials study including mechanical, thermal, mass transportation, and absorption/desorption problems. Innovative methods of using MD to explore the mechanics of nano/micromaterials, and for the characterization of crystalline, amorphous and liquid materials are also presented. The rich research experience of the authors in molecular dynamic simulation will ensure that readers are provided with both an in-depth understanding of this method and clear technical guidance. Examines applications of MD to simulation of mechanics of nano/micromaterials, and characterization of crystalline, amorphous and liquid materials Provides a thorough overview of the theory behind molecular dynamics simulation Applies Molecular dynamic simulation to a broad range of mechanical, thermal, and mass transport problems

Molecular Simulations Book
Score: 5
From 1 Ratings

Molecular Simulations


  • Author : Saman Alavi
  • Publisher : John Wiley & Sons
  • Release Date : 2020-06-29
  • Genre: Technology & Engineering
  • Pages : 342
  • ISBN 10 : 9783527341054
  • Total Read : 80
  • File Size : 8,6 Mb

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Molecular Simulations Summary:

Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book b

Understanding Molecular Simulation Book
Score: 4
From 3 Ratings

Understanding Molecular Simulation


  • Author : Daan Frenkel
  • Publisher : Elsevier
  • Release Date : 2001-10-19
  • Genre: Science
  • Pages : 664
  • ISBN 10 : 0080519989
  • Total Read : 83
  • File Size : 15,6 Mb

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Understanding Molecular Simulation Summary:

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.

Molecular Dynamics Simulation Book

Molecular Dynamics Simulation


  • Author : J. M. Haile
  • Publisher : Wiley-Interscience
  • Release Date : 1997-03-14
  • Genre: Technology & Engineering
  • Pages : 512
  • ISBN 10 : 047118439X
  • Total Read : 63
  • File Size : 5,7 Mb

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Molecular Dynamics Simulation Summary:

"Provides a lot of reading pleasure and many new insights." -Journal of Molecular Structure "This is the most entertaining, stimulating and useful book which can be thoroughly recommended to anyone with an interest in computer simulation." -Contemporary Physics "A very useful introduction . . . more interesting to read than the often dry equation-based texts." -Journal of the American Chemical Society Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics. Stresses easy-to-use molecules * Provides sample calculations and figures * Includes four complete FORTRAN codes

Numerical Simulation in Molecular Dynamics Book

Numerical Simulation in Molecular Dynamics


  • Author : Michael Griebel
  • Publisher : Springer Science & Business Media
  • Release Date : 2007-08-16
  • Genre: Science
  • Pages : 476
  • ISBN 10 : 9783540680956
  • Total Read : 74
  • File Size : 16,7 Mb

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Numerical Simulation in Molecular Dynamics Summary:

This book details the necessary numerical methods, the theoretical background and foundations and the techniques involved in creating computer particle models, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text offers step-by-step explanations of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn how to write programs capable of running successful experiments for molecular dynamics.

Molecular Dynamics Simulation of Nanostructured Materials Book

Molecular Dynamics Simulation of Nanostructured Materials


  • Author : Snehanshu Pal
  • Publisher : CRC Press
  • Release Date : 2020-04-28
  • Genre: Mathematics
  • Pages : 314
  • ISBN 10 : 9780429672453
  • Total Read : 64
  • File Size : 20,9 Mb

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Molecular Dynamics Simulation of Nanostructured Materials Summary:

Molecular dynamics simulation is a significant technique to gain insight into the mechanical behavior of nanostructured (NS) materials and associated underlying deformation mechanisms at the atomic scale. The purpose of this book is to detect and correlate critically current achievements and properly assess the state of the art in the mechanical behavior study of NS material in the perspective of the atomic scale simulation of the deformation process. More precisely, the book aims to provide representative examples of mechanical behavior studies carried out using molecular dynamics simulations, which provide contributory research findings toward progress in the field of NS material technology.