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 : 549
  • ISBN 10 : 0521825687

GET BOOK
The Art of Molecular Dynamics Simulation Excerpt :

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

GET BOOK
Molecular Dynamics Simulation Excerpt :

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 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

GET BOOK
Molecular Dynamics Simulation of Nanostructured Materials Excerpt :

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 Book

Molecular Dynamics Simulation


  • Author : Giovanni Ciccotti
  • Publisher : MDPI
  • Release Date : 2018-10-08
  • Genre: Uncategoriezed
  • Pages : 636
  • ISBN 10 : 9783906980652

GET BOOK
Molecular Dynamics Simulation Excerpt :

Printed Edition of the Special Issue Published in Entropy

Molecular Simulations Book
Score: 5
From 1 Ratings

Molecular Simulations


  • Author : Saman Alavi
  • Publisher : VCH
  • Release Date : 2020-06-03
  • Genre: Uncategoriezed
  • Pages : 344
  • ISBN 10 : 9783527341054

GET BOOK
Molecular Simulations Excerpt :

Addressing the need of chemistry, biology and engineering students to understand and perform their own molecular simulations, the author introduces the fundamentals of molecular modeling for a broad, practice-oriented audience and presents versatile practical applications. The book presents a thorough overview of the underlying concepts.

Introduction to Practice of Molecular Simulation Book

Introduction to Practice of Molecular Simulation


  • Author : Akira Satoh
  • Publisher : Elsevier
  • Release Date : 2010-12-17
  • Genre: Science
  • Pages : 330
  • ISBN 10 : 9780123851499

GET BOOK
Introduction to Practice of Molecular Simulation Excerpt :

This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills in developing simulation programs by providing physical problems and sample simulation programs for them to use. Provides tools to develop skills in developing simulations programs Includes sample simulation programs for the reader to use Appendix explains Fortran and C languages in simple terms to allow the non-expert to use them

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

GET BOOK
Molecular Dynamics Simulation Excerpt :

"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 of Nanocomposites using BIOVIA Materials Studio  Lammps and Gromacs Book

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


  • Author : Sumit Sharma
  • Publisher : Elsevier
  • Release Date : 2019-08-09
  • Genre: Technology & Engineering
  • Pages : 365
  • ISBN 10 : 9780128169551

GET BOOK
Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio Lammps and Gromacs Excerpt :

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

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

GET BOOK
Numerical Simulation in Molecular Dynamics Excerpt :

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.

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

GET BOOK
Understanding Molecular Simulation Excerpt :

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.

An Introduction to Molecular Dynamics Book

An Introduction to Molecular Dynamics


  • Author : Mark S. Kemp
  • Publisher : Nova Science Publishers
  • Release Date : 2019
  • Genre: Science
  • Pages : 184
  • ISBN 10 : 1536160555

GET BOOK
An Introduction to Molecular Dynamics Excerpt :

"In the opening chapter of An Introduction to Molecular Dynamics, the method of statistical geometry, based on the construction of a Voronoi polyhedral, is applied to the pattern recognition of atomic environments and to the investigation of the local order in molecular dynamics-simulated materials. Next, the authors discuss the methodology of bimolecular simulations and their advancements, as well as their applications in the field of nanoparticle-biomolecular interactions. The theory of molecular dynamics simulation and some of the recent molecular dynamics methods such as steered molecular dynamics, umbrella sampling, and coarse-grained simulation are also discussed. The use of auxiliary programs in the cases of modified cyclodextrins is discussed. Additionally, results from molecular dynamics studies on cases of inclusion compounds of molecules of different sizes and shapes encapsulated in the same host cyclodextrin have been examined and compared. In closing, the authors discuss the methodology of molecular dynamics simulation with a non-constant force field. In the context of molecular simulations, the term "force field" refers to a set of equations and parameters for the calculation of forces acting on the particles of the system and its potential energy"--

Advances in Molecular Dynamics Simulations Research Book

Advances in Molecular Dynamics Simulations Research


  • Author : Steffen Köhler
  • Publisher : Nova Science Publishers
  • Release Date : 2021-05-18
  • Genre: Science
  • Pages : 208
  • ISBN 10 : 1536197343

GET BOOK
Advances in Molecular Dynamics Simulations Research Excerpt :

"This work presents three chapters, each of which detail a recent advancement in the field of molecular dynamics simulations research. Chapter One describes the molecular dynamics method to simulate the transport processes in nanofluids and the molecular dynamics simulation of transport processes in confined conditions and in nanochannels in particular. Chapter Two provides a comprehensive review on the investigations into the nanoscopic deformation mechanisms of silicon carbide (SiC) and potassium dihydrogen phosphate (KDP) crystals using molecular dynamics simulations under various mechanical loading conditions. Chapter Three reports the effects of pressures applied during rapid solidification of local structures formed in the glassy NiTi alloy based on molecular dynamics simulation results"--

Multiscale Dynamics Simulations Book

Multiscale Dynamics Simulations


  • Author : Dennis R. Salahub
  • Publisher : Royal Society of Chemistry
  • Release Date : 2021-10-01
  • Genre: Science
  • Pages : 388
  • ISBN 10 : 9781839164675

GET BOOK
Multiscale Dynamics Simulations Excerpt :

Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.

Molecular Dynamics Book

Molecular Dynamics


  • Author : Lichang Wang
  • Publisher : BoD – Books on Demand
  • Release Date : 2012-04-05
  • Genre: Mathematics
  • Pages : 438
  • ISBN 10 : 9789535104438

GET BOOK
Molecular Dynamics Excerpt :

Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This first book begins with a general description of underlying theories of molecular dynamics simulations and provides extensive coverage of molecular dynamics simulations in nanotechnology and energy. Coverage of this book includes: Recent advances of molecular dynamics theory Formation and evolution of nanoparticles of up to 106 atoms Diffusion and dissociation of gas and liquid molecules on silicon, metal, or metal organic frameworks Conductivity of ionic species in solid oxides Ion solvation in liquid mixtures Nuclear structures

Molecular Dynamics Book

Molecular Dynamics


  • Author : Ben Leimkuhler
  • Publisher : Springer
  • Release Date : 2015-05-18
  • Genre: Mathematics
  • Pages : 443
  • ISBN 10 : 9783319163758

GET BOOK
Molecular Dynamics Excerpt :

This book describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods. Molecular dynamics is one of the most versatile and powerful methods of modern computational science and engineering and is used widely in chemistry, physics, materials science and biology. Understanding the foundations of numerical methods means knowing how to select the best one for a given problem (from the wide range of techniques on offer) and how to create new, efficient methods to address particular challenges as they arise in complex applications. Aimed at a broad audience, this book presents the basic theory of Hamiltonian mechanics and stochastic differential equations, as well as topics including symplectic numerical methods, the handling of constraints and rigid bodies, the efficient treatment of Langevin dynamics, thermostats to control the molecular ensemble, multiple time-stepping, and the dissipative particle dynamics method.