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Numerical Simulation In Molecular Dynamics

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Numerical Simulation In Molecular Dynamics

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Author : Michael Griebel
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-08-16

Numerical Simulation In Molecular Dynamics written by Michael Griebel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-08-16 with Science categories.

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

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Author : Ben Leimkuhler
language : en
Publisher: Springer
Release Date : 2015-05-18

Molecular Dynamics written by Ben Leimkuhler and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-05-18 with Mathematics categories.

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.

The Art Of Molecular Dynamics Simulation

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Author : D. C. Rapaport
language : en
Publisher: Cambridge University Press
Release Date : 2004-04

The Art Of Molecular Dynamics Simulation written by D. C. Rapaport and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-04 with Science categories.

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.

Studies Relating To The Numerical Simulation Of Molecular Dynamics

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Author : Peter Gee
language : en
Publisher:
Release Date : 2005

Studies Relating To The Numerical Simulation Of Molecular Dynamics written by Peter Gee and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with categories.

Computer Simulation Of Dynamic Phenomena

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Author : Mark L. Wilkins
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-09

Computer Simulation Of Dynamic Phenomena written by Mark L. Wilkins and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-09 with Science categories.

This text describes computer programs for simulating phenomena in hydro dynamics, gas dynamics, and elastic plastic flow in one, two, and three dimen sions. Included in the two-dimensional program are Maxwell's equations and thermal and radiation diffusion. The programs were developed by the author during the years 1952-1985 at the Lawrence Livermore National Laboratory. The largest main-frame computers available in the early 1950s were re quired to solve hydrodynamic problems in one space dimension by using forty mass points. Subsequently, numerical methods were developed for solv ing problems in two and three space dimensions, but application of these methods had to wait until the main-frame computers were large enough to tackle meaningful problems. At the present time, lap-top computers can use these methods to solve problems in three space dimensions with the detail of 10 000 mass points. The numerical procedures described in the text permit the exact con servation of physical properties in the solutions of the fundamental laws of mechanics: (1) conservation of mass, (2) conservation of momentum, (3) con servation of energy. The laws of mechanics are universal in their application. Examples are given for the same computer simulation programs solving prob lems of penetration mechanics, surface waves from earthquakes, shock waves in solids and gases, failure of materials.

Biomolecular And Bioanalytical Techniques

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Author : Vasudevan Ramesh
language : en
Publisher: John Wiley & Sons
Release Date : 2019-06-10

Biomolecular And Bioanalytical Techniques written by Vasudevan Ramesh and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-06-10 with Science categories.

An essential guide to biomolecular and bioanalytical techniques and their applications Biomolecular and Bioanalytical Techniques offers an introduction to, and a basic understanding of, a wide range of biophysical techniques. The text takes an interdisciplinary approach with contributions from a panel of distinguished experts. With a focus on research, the text comprehensively covers a broad selection of topics drawn from contemporary research in the fields of chemistry and biology. Each of the internationally reputed authors has contributed a single chapter on a specific technique. The chapters cover the specific technique’s background, theory, principles, technique, methodology, protocol and applications. The text explores the use of a variety of analytical tools to characterise biological samples. The contributors explain how to identify and quantify biochemically important molecules, including small molecules as well as biological macromolecules such as enzymes, antibodies, proteins, peptides and nucleic acids. This book is filled with essential knowledge and explores the skills needed to carry out the research and development roles in academic and industrial laboratories. A technique-focused book that bridges the gap between an introductory text and a book on advanced research methods Provides the necessary background and skills needed to advance the research methods Features a structured approach within each chapter Demonstrates an interdisciplinary approach that serves to develop independent thinking Written for students in chemistry, biological, medical, pharmaceutical, forensic and biophysical sciences, Biomolecular and Bioanalytical Techniques is an in-depth review of the most current biomolecular and bioanalytical techniques in the field.

Studies Relating To The Numerical Simulation Of Molecular Dynamics

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Author : Peter Gee
language : en
Publisher:
Release Date : 2005

Molecular Gas Dynamics And The Direct Simulation Of Gas Flows

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Author : G. A. Bird
language : en
Publisher: Oxford University Press on Demand
Release Date : 1994

Molecular Gas Dynamics And The Direct Simulation Of Gas Flows written by G. A. Bird and has been published by Oxford University Press on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with Foreign Language Study categories.

This second edition of a highly regarded text covers all the recent research developments in gas dynamics including the direct simulation Monte Carlo method (DSMC).

Molecular Modelling And Synthesis Of Nanomaterials

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Author : Ihsan Boustani
language : en
Publisher: Springer Nature
Release Date : 2020-07-14

Molecular Modelling And Synthesis Of Nanomaterials written by Ihsan Boustani and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-07-14 with Technology & Engineering categories.

This book presents nanomaterials as predicted by computational modelling and numerical simulation tools, and confirmed by modern experimental techniques. It begins by summarizing basic theoretical methods, then giving both a theoretical and experimental treatment of how alkali metal clusters develop into nanostructures, as influenced by the cluster's "magic number" of atoms. The book continues with a discussion of atomic clusters and nanostructures, focusing primarily on boron and carbon, exploring, in detail, the one-, two-, and three-dimensional structures of boron and carbon, and describing their myriad potential applications in nanotechnology, from nanocoating and nanosensing to nanobatteries with high borophene capacity. The broad discussion of computational modelling as well as the specific applications to boron and carbon, make this book an essential reference resource for materials scientists in this field of research.

Numerical Simulation In Molecular Dynamics

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