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Molecular Dynamics Simulation

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The Art of Molecular Dynamics Simulation

The Art of Molecular Dynamics Simulation Book
Author : D. C. Rapaport,Rapaport, Dennis C. Rapaport
Publisher : Cambridge University Press
Release : 2004-04
ISBN : 9780521825689
Language : En, Es, Fr & De

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Book Description :

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

Molecular Dynamics Simulation

Molecular Dynamics Simulation Book
Author : Giovanni Ciccotti,Mauro Ferrario,Christof Schuette
Publisher : MDPI
Release : 2018-10-08
ISBN : 3906980650
Language : En, Es, Fr & De

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Book Description :

Printed Edition of the Special Issue Published in Entropy

Supercomputing for Molecular Dynamics Simulations

Supercomputing for Molecular Dynamics Simulations Book
Author : Alexander Heinecke,Wolfgang Eckhardt,Martin Horsch,Hans-Joachim Bungartz
Publisher : Springer
Release : 2015-04-09
ISBN : 9783319171470
Language : En, Es, Fr & De

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Book Description :

This work presents modern implementations of relevant molecular dynamics algorithms using ls1 mardyn, a simulation program for engineering applications. The text focuses strictly on HPC-related aspects, covering implementation on HPC architectures, taking Intel Xeon and Intel Xeon Phi clusters as representatives of current platforms. The work describes distributed and shared-memory parallelization on these platforms, including load balancing, with a particular focus on the efficient implementation of the compute kernels. The text also discusses the software-architecture of the resulting code.

Molecular Dynamics Simulation

Molecular Dynamics Simulation Book
Author : J. M. Haile
Publisher : Wiley-Interscience
Release : 1992-06-05
ISBN : 9780471819660
Language : En, Es, Fr & De

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Book Description :

"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

Molecular Dynamics Simulation

Molecular Dynamics Simulation Book
Author : Kun Zhou,Bo Liu
Publisher : Academic Press
Release : 2020-09
ISBN : 9780128164198
Language : En, Es, Fr & De

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Book Description :

Molecular Dynamic Simulation for Engineering and Materials 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.

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio Lammps and Gromacs

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio  Lammps and Gromacs Book
Author : Sumit Sharma
Publisher : Elsevier
Release : 2019-08-09
ISBN : 0128169559
Language : En, Es, Fr & De

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Book Description :

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems

Molecular Dynamics Simulation of Nanostructured Materials

Molecular Dynamics Simulation of Nanostructured Materials Book
Author : Snehanshu Pal,Bankim Chandra Ray
Publisher : CRC Press
Release : 2020-04-28
ISBN : 0429672454
Language : En, Es, Fr & De

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Book Description :

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.

Molecular Dynamics Simulations

Molecular Dynamics Simulations Book
Author : Fumiko Yonezawa
Publisher : Springer
Release : 2011-12-27
ISBN : 9783642847158
Language : En, Es, Fr & De

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Book Description :

This volume contains papers presented at the Thirteenth Taniguchi Symposium on the Theory of Condensed Matter, which was held at Kashikojima (in Ise Shima National Park), Japan, from 6th to 9th November, 1990. The topic of the symposium was Molecular Dynamics Simulations. The general objective of this series of the Taniguchi Symposia is to encour age developing fields of great promise in condensed matter physics. Our theme, molecular dynamics (MD) simulations, certainly fulfills this requirement, be cause the field is developing at a remarkable pace and its future is considered almost boundless. It was in the 1950s that the original idea of the MD methods was first pro posed and applied to the study of physical systems composed of many particles. In fact, the invention of the MD techniques occurred soon after the construction of the first computers. For almost 35 years since then, MD methods, together with Monte Carlo methods, have played major parts in the drama of computer simulations. The triumph of MD simulations is not confined to numerical aspects of detailed analyses of physical systems. MD simulations have verified some un expected facts and introduced some new concepts, all of which had never been predicted previously from analytical theories. The occurrence of the Alder tran sition in a system of repulsive particles and the behavior of the long-time tails of the velocity autocorrelation function for a liquid are just two examples of the results achieved by means of MD studies.

                    Book
Author : Anonim
Publisher : Unknown
Release : 1953
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Molecular Dynamics Simulation

Molecular Dynamics Simulation Book
Author : J. M. Haile
Publisher : Wiley-Interscience
Release : 1997-03-14
ISBN : 9780471184393
Language : En, Es, Fr & De

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Book Description :

"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

Key Issues of Classical Molecular Dynamics Simulation

Key Issues of Classical Molecular Dynamics Simulation Book
Author : Jun Wang
Publisher : LAP Lambert Academic Publishing
Release : 2010-09
ISBN : 9783843351454
Language : En, Es, Fr & De

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Book Description :

Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. In this book, we mainly discussed key issues of MD simulations and investigated the melting point, surface tension (liquid-vapor and liquid-solid) of model fluids including Lennard-Jones model, Stockmayer model and a couple of water models (TIP4P/Ew, TIP5P/Ew) by means of MD simulation. In addition, some new structures of water confined in carbon nanotube were discovered and transport behaviors of water and ions through nano-channels were also revealed

Molecular Dynamics Simulation

Molecular Dynamics Simulation Book
Author : Anonim
Publisher : Unknown
Release : 2021-10-16
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Molecular Dynamics Simulation book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Molecular Dynamics Simulation of Synthetic Polymers

Molecular Dynamics Simulation of Synthetic Polymers Book
Author : Claudia Sandoval
Publisher : Unknown
Release : 2012
ISBN : 9789535104445
Language : En, Es, Fr & De

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Book Description :

Download Molecular Dynamics Simulation of Synthetic Polymers book written by Claudia Sandoval, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Molecular Dynamics Simulations of Disordered Materials

Molecular Dynamics Simulations of Disordered Materials Book
Author : Carlo Massobrio,Jincheng Du,Marco Bernasconi,Philip S. Salmon
Publisher : Springer
Release : 2015-04-22
ISBN : 3319156756
Language : En, Es, Fr & De

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Book Description :

This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and first-principles level) and the structure of materials for which, quite often, direct experimental structural information is rather scarce or absent. The book features specific examples of how quite subtle features of the structure of glasses can be unraveled by relying on the predictive power of molecular dynamics, used in connection with a realistic description of forces.

Molecular Dynamics Simulation of Metallic Clusters and Heteroclusters

Molecular Dynamics Simulation of Metallic Clusters and Heteroclusters Book
Author : Ming-Wen Sung
Publisher : Unknown
Release : 1994
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Molecular Dynamics Simulation of Metallic Clusters and Heteroclusters book written by Ming-Wen Sung, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Analysis of the Atomization Process by Molecular Dynamics Simulation

Analysis of the Atomization Process by Molecular Dynamics Simulation Book
Author : Yeh Chun-Lang
Publisher : Unknown
Release : 2012
ISBN : 9789535104445
Language : En, Es, Fr & De

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Book Description :

Download Analysis of the Atomization Process by Molecular Dynamics Simulation book written by Yeh Chun-Lang, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Molecular Dynamics Simulations of Plasma surface Chemistry

Molecular Dynamics Simulations of Plasma surface Chemistry Book
Author : Cameron Frank Abrams
Publisher : Unknown
Release : 2000
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Molecular Dynamics Simulations of Plasma surface Chemistry book written by Cameron Frank Abrams, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Molecular Dynamics Simulation of Grain Boundary Migration

Molecular Dynamics Simulation of Grain Boundary Migration Book
Author : Jian Zhou
Publisher : Cuvillier Verlag
Release : 2012-03-05
ISBN : 3736940424
Language : En, Es, Fr & De

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Book Description :

Migration of tilt 111 grain boundaries (GBs) in aluminum has been simulated in a wide temperature range with various magnitudes of driving force. It is found that under different conditions GBs migrate through either a diffusionless or a diffusional mechanism. The essence of the diffusionless mechanism is determined to be GB dislocation glide. This mechanism agrees with many previously reported mechanisms, consisting of the collective motion of atom groups, the four-atom shuffling and the boundary motion by glide of primary/secondary GB dislocations. GB dislocation glide therefore serves as a generalized mechanism for all of them. The diffusional mechanism is merely observed to occur for high-angle GBs at high temperatures when a relatively small driving force of several MPa is applied. For these GBs featured in thick and highly disordered structures, GB migration is controlled by GB diffusion. The effects of structural constraints, temperature, GB misorientation and driving force magnitude, on the activation of either mechanism as well as on concrete GB migration behaviors are discussed. Based on these discussions, two GB migration mechanism maps for polycrystals are proposed. The mechanism maps can well explain many contradictory findings obtained previously in both experiments and simulations. In addition, GB mobilities are evaluated at a high temperature. The simulated values are physically reasonable as high-angle GBs move faster than low-angle GBs and the maximum mobility occurs around 40° misorientation. The mobility of a Σ7 GB even approaches the maximum experimental value obtained in ultra-high-purity bicrystals.

Application of Molecular Dynamics Simulation to Small Systems

Application of Molecular Dynamics Simulation to Small Systems Book
Author : Víctor M. Rosas-García,Isabel Sáenz-Tavera
Publisher : Unknown
Release : 2012
ISBN : 9789535104438
Language : En, Es, Fr & De

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Book Description :

Download Application of Molecular Dynamics Simulation to Small Systems book written by Víctor M. Rosas-García,Isabel Sáenz-Tavera, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Molecular Dynamics Simulations

Molecular Dynamics Simulations Book
Author : Guy Francis Mongelli
Publisher : de Gruyter
Release : 2020-12-16
ISBN : 9783110526059
Language : En, Es, Fr & De

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Book Description :

This monograph reports recent advances of using fast computers for performing and analyzing molecular dynamics simulations. It enables the chemist to cope with common program packages and to include additional features in the relevant code. It contains as well codes for key operations in GROMACS molecular simulations.