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Molecular Dynamics Simulation of Nanostructured Materials

Molecular Dynamics Simulation of Nanostructured Materials
  • Author : Snehanshu Pal,Bankim Chandra Ray
  • Publisher : CRC Press
  • Release : 28 April 2020
GET THIS BOOKMolecular Dynamics Simulation of Nanostructured Materials

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

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An Introduction to Molecular Dynamics

An Introduction to Molecular Dynamics
  • Author : Mark S. Kemp
  • Publisher : Nova Science Publishers
  • Release : 17 October 2021
GET THIS BOOKAn Introduction to Molecular Dynamics

"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

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Numerical Simulation in Molecular Dynamics

Numerical Simulation in Molecular Dynamics
  • Author : Michael Griebel,Stephan Knapek,Gerhard Zumbusch
  • Publisher : Springer Science & Business Media
  • Release : 16 August 2007
GET THIS BOOKNumerical Simulation in Molecular Dynamics

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,

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Molecular Dynamics Simulation

Molecular Dynamics Simulation
  • Author : Kun Zhou,Bo Liu
  • Publisher : Academic Press
  • Release : 01 September 2020
GET THIS BOOKMolecular Dynamics Simulation

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

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Molecular Dynamics Simulation

Molecular Dynamics Simulation
  • Author : J. M. Haile
  • Publisher : Wiley-Interscience
  • Release : 14 March 1997
GET THIS BOOKMolecular Dynamics Simulation

"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

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Introduction to Practice of Molecular Simulation

Introduction to Practice of Molecular Simulation
  • Author : Akira Satoh
  • Publisher : Elsevier
  • Release : 17 December 2010
GET THIS BOOKIntroduction to Practice of Molecular Simulation

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

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Supercomputing for Molecular Dynamics Simulations

Supercomputing for Molecular Dynamics Simulations
  • Author : Alexander Heinecke,Wolfgang Eckhardt,Martin Horsch,Hans-Joachim Bungartz
  • Publisher : Springer
  • Release : 09 April 2015
GET THIS BOOKSupercomputing for Molecular Dynamics Simulations

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.

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Molecular Dynamics

Molecular Dynamics
  • Author : Perla Balbuena,Jorge M. Seminario
  • Publisher : Elsevier
  • Release : 22 April 1999
GET THIS BOOKMolecular Dynamics

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

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Molecular Simulations

Molecular Simulations
  • Author : Saman Alavi
  • Publisher : VCH
  • Release : 03 June 2020
GET THIS BOOKMolecular Simulations

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.

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Understanding Molecular Simulation

Understanding Molecular Simulation
  • Author : Daan Frenkel,Berend Smit
  • Publisher : Elsevier
  • Release : 19 October 2001
GET THIS BOOKUnderstanding Molecular Simulation

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

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

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

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Molecular Dynamics Simulations of Disordered Materials

Molecular Dynamics Simulations of Disordered Materials
  • Author : Carlo Massobrio,Jincheng Du,Marco Bernasconi,Philip S. Salmon
  • Publisher : Springer
  • Release : 22 April 2015
GET THIS BOOKMolecular Dynamics Simulations of Disordered Materials

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

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Multiscale Dynamics Simulations

Multiscale Dynamics Simulations
  • Author : Dennis R. Salahub,Dongqing Wei
  • Publisher : Royal Society of Chemistry
  • Release : 01 October 2021
GET THIS BOOKMultiscale Dynamics Simulations

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

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