Molecular Dynamics For Materials Modeling
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Molecular Dynamics For Materials Modeling
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Author : Snehanshu Pal
language : en
Publisher:
Release Date : 2024-03
Molecular Dynamics For Materials Modeling written by Snehanshu Pal and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-03 with Science categories.
The book focuses on correlation of mechanical behavior with structural evaluation and the underlying mechanism through molecular dynamics technique using Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) platform. It also gives idea about the architecture of the coding used in LAMMPS and basic information about the syntax.
Handbook Of Materials Modeling
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Author : Sidney Yip
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-11-17
Handbook Of Materials Modeling written by Sidney Yip 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 2007-11-17 with Science categories.
The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.
Applying Molecular And Materials Modeling
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Author : Phillip Westmoreland
language : en
Publisher: Springer Science & Business Media
Release Date : 2002-10-31
Applying Molecular And Materials Modeling written by Phillip Westmoreland 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 2002-10-31 with Science categories.
Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.
Computational Materials Modeling And Simulation Of Nanostructured Materials And Systems
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Author : Thomas S. Gates
language : en
Publisher:
Release Date : 2003
Computational Materials Modeling And Simulation Of Nanostructured Materials And Systems written by Thomas S. Gates and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Composite materials categories.
Molecular Dynamics Simulation Of Nanostructured Materials
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Author : Snehanshu Pal
language : en
Publisher: CRC Press
Release Date : 2020-04-28
Molecular Dynamics Simulation Of Nanostructured Materials written by Snehanshu Pal and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-04-28 with Mathematics categories.
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
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Author : Giovanni Ciccotti
language : en
Publisher: MDPI
Release Date : 2018-10-08
Molecular Dynamics Simulation written by Giovanni Ciccotti and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-10-08 with Science categories.
Printed Edition of the Special Issue Published in Entropy
Applying Molecular And Materials Modeling
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Author : Phillip R. Westmoreland
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-17
Applying Molecular And Materials Modeling written by Phillip R. Westmoreland 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 2013-04-17 with Science categories.
Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.
Lammps And Classical Molecular Dynamics For Materials Modeling
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Author :
language : en
Publisher:
Release Date : 2015
Lammps And Classical Molecular Dynamics For Materials Modeling written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with categories.
Integral Materials Modeling
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Author : Günter Gottstein
language : en
Publisher: John Wiley & Sons
Release Date : 2007-06-27
Integral Materials Modeling written by Günter Gottstein 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 2007-06-27 with Technology & Engineering categories.
Adopting a holistic approach to materials simulation, this monograph covers four very important structural materials: aluminum, carbon steels, superalloys, and plastics. Following an introduction to the concept of integral modeling, the book goes on to cover a wide range of production steps and usage, including melt flow and solidification behavior, coating, shaping, thermal treatment, deep drawing, hardness and ductility, damage initiation, and deformation behavior.
Multiscale Materials Modeling
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Author : Siegfried Schmauder
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2016-08-22
Multiscale Materials Modeling written by Siegfried Schmauder and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-08-22 with Science categories.
This book presents current spatial and temporal multiscaling approaches of materials modeling. Recent results demonstrate the deduction of macroscopic properties at the device and component level by simulating structures and materials sequentially on atomic, micro- and mesostructural scales. The book covers precipitation strengthening and fracture processes in metallic alloys, materials that exhibit ferroelectric and magnetoelectric properties as well as biological, metal-ceramic and polymer composites. The progress which has been achieved documents the current state of art in multiscale materials modelling (MMM) on the route to full multi-scaling. Contents: Part I: Multi-time-scale and multi-length-scale simulations of precipitation and strengthening effects Linking nanoscale and macroscale Multiscale simulations on the coarsening of Cu-rich precipitates in α-Fe using kinetic Monte Carlo, Molecular Dynamics, and Phase-Field simulations Multiscale modeling predictions of age hardening curves in Al-Cu alloys Kinetic Monte Carlo modeling of shear-coupled motion of grain boundaries Product Properties of a two-phase magneto-electric composite Part II: Multiscale simulations of plastic deformation and fracture Niobium/alumina bicrystal interface fracture Atomistically informed crystal plasticity model for body-centred cubic iron FE2AT ・ finite element informed atomistic simulations Multiscale fatigue crack growth modeling for welded stiffened panels Molecular dynamics study on low temperature brittleness in tungsten single crystals Multi scale cellular automata and finite element based model for cold deformation and annealing of a ferritic-pearlitic microstructure Multiscale simulation of the mechanical behavior of nanoparticle-modified polyamide composites Part III: Multiscale simulations of biological and bio-inspired materials, bio-sensors and composites Multiscale Modeling of Nano-Biosensors Finite strain compressive behaviour of CNT/epoxy nanocomposites Peptide・zinc oxide interaction