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The Art of Molecular Dynamics Simulation

The Art of Molecular Dynamics Simulation
A Book

by D. C. Rapaport,Rapaport, Dennis C. Rapaport

  • Publisher : Cambridge University Press
  • Release : 2004-04
  • Pages : 549
  • ISBN : 9780521825689
  • Language : En, Es, Fr & De
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First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.

Molecular Dynamics Simulation

Molecular Dynamics Simulation
A Book

by Giovanni Ciccotti,Mauro Ferrario,Christof Schuette

  • Publisher : MDPI
  • Release : 2018-10-08
  • Pages : 636
  • ISBN : 3906980650
  • Language : En, Es, Fr & De
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Printed Edition of the Special Issue Published in Entropy

Supercomputing for Molecular Dynamics Simulations

Supercomputing for Molecular Dynamics Simulations
Handling Multi-Trillion Particles in Nanofluidics

by Alexander Heinecke,Wolfgang Eckhardt,Martin Horsch,Hans-Joachim Bungartz

  • Publisher : Springer
  • Release : 2015-04-09
  • Pages : 76
  • ISBN : 9783319171470
  • Language : En, Es, Fr & De
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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 of Nanostructured Materials

Molecular Dynamics Simulation of Nanostructured Materials
An Understanding of Mechanical Behavior

by Snehanshu Pal,Bankim Chandra Ray

  • Publisher : CRC Press
  • Release : 2020-04-28
  • Pages : 314
  • ISBN : 0429672454
  • Language : En, Es, Fr & De
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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

Molecular Dynamics
From Classical to Quantum Methods

by Perla B. Balbuena,J. M. Seminario

  • Publisher : Elsevier Science Limited
  • Release : 1999
  • Pages : 946
  • ISBN : 9780444829108
  • Language : En, Es, Fr & De
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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.

Molecular Dynamics Simulation of Nanostructured Materials

Molecular Dynamics Simulation of Nanostructured Materials
An Understanding of Mechanical Behavior

by Snehanshu Pal,Bankim Chandra Ray

  • Publisher : CRC Press
  • Release : 2020-05-15
  • Pages : 314
  • ISBN : 0429670966
  • Language : En, Es, Fr & De
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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 Simulation

Molecular Dynamics Simulation
Fundamentals and Applications

by Kun Zhou,Bo Liu

  • Publisher : Academic Press
  • Release : 2020-09
  • Pages : 400
  • ISBN : 9780128164198
  • Language : En, Es, Fr & De
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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.

דברי מיכאל

דברי מיכאל
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1953
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Molecular Dynamics Simulation

Molecular Dynamics Simulation
Elementary Methods

by J. M. Haile

  • Publisher : Wiley-Interscience
  • Release : 1997-03-14
  • Pages : 512
  • ISBN : 9780471184393
  • Language : En, Es, Fr & De
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"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
A Book

by Jun Wang

  • Publisher : LAP Lambert Academic Publishing
  • Release : 2010-09
  • Pages : 136
  • ISBN : 9783843351454
  • Language : En, Es, Fr & De
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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 of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs

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

by Sumit Sharma

  • Publisher : Elsevier
  • Release : 2019-08-09
  • Pages : 365
  • ISBN : 0128169559
  • Language : En, Es, Fr & De
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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 Synthetic Polymers

Molecular Dynamics Simulation of Synthetic Polymers
A Book

by Claudia Sandoval

  • Publisher : Unknown Publisher
  • Release : 2012
  • Pages : 329
  • ISBN : 9789535104445
  • Language : En, Es, Fr & De
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Molecular Dynamics Simulation

Molecular Dynamics Simulation
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 2021
  • Pages : 489
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Monte Carlo and Molecular Dynamics Simulations in Polymer Science

Monte Carlo and Molecular Dynamics Simulations in Polymer Science
A Book

by Kurt Binder

  • Publisher : Oxford University Press on Demand
  • Release : 1995
  • Pages : 587
  • ISBN : 0195094387
  • Language : En, Es, Fr & De
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Written by leading experts from around the world, this volume comprehensively reviews the latest simulation techniques for macromolecular materials.

Molecular Dynamics Simulations of Disordered Materials

Molecular Dynamics Simulations of Disordered Materials
From Network Glasses to Phase-Change Memory Alloys

by Carlo Massobrio,Jincheng Du,Marco Bernasconi,Philip S. Salmon

  • Publisher : Springer
  • Release : 2015-04-22
  • Pages : 529
  • ISBN : 3319156756
  • Language : En, Es, Fr & De
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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.

Analysis of the Atomization Process by Molecular Dynamics Simulation

Analysis of the Atomization Process by Molecular Dynamics Simulation
A Book

by Yeh Chun-Lang

  • Publisher : Unknown Publisher
  • Release : 2012
  • Pages : 329
  • ISBN : 9789535104445
  • Language : En, Es, Fr & De
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Molecular Dynamics Simulations of Plasma-surface Chemistry

Molecular Dynamics Simulations of Plasma-surface Chemistry
A Book

by Cameron Frank Abrams

  • Publisher : Unknown Publisher
  • Release : 2000
  • Pages : 480
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Application of Molecular Dynamics Simulation to Small Systems

Application of Molecular Dynamics Simulation to Small Systems
A Book

by Víctor M. Rosas-García,Isabel Sáenz-Tavera

  • Publisher : Unknown Publisher
  • Release : 2012
  • Pages : 329
  • ISBN : 9789535104438
  • Language : En, Es, Fr & De
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Molecular Dynamics Simulation of Grain Boundary Migration

Molecular Dynamics Simulation of Grain Boundary Migration
A Book

by Jian Zhou

  • Publisher : Unknown Publisher
  • Release : 2012
  • Pages : 87
  • ISBN : 9783954040421
  • Language : En, Es, Fr & De
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Molecular Dynamics Simulations

Molecular Dynamics Simulations
Key Operations in GROMACS

by Guy Francis Mongelli

  • Publisher : de Gruyter
  • Release : 2020-12-16
  • Pages : 320
  • ISBN : 9783110526059
  • Language : En, Es, Fr & De
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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.