computer simulation of polymeric materials

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Computer Simulation Of Polymeric Materials

Author : Japan Association for Chemical Innovation
ISBN : 9789811008153
Genre : Science
File Size : 65. 79 MB
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This book is the first to introduce a mesoscale polymer simulation system called OCTA. With its name derived from "Open Computational Tool for Advanced material technology," OCTA is a unique software product, available without charge, that was developed in a project funded by Japanese government. OCTA contains a series of simulation programs focused on mesoscale simulation of the soft matter COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. When mesoscale polymer simulation is performed, one may encounter many difficulties that this book will help to overcome. The book not only introduces the theoretical background and functions of each simulation engine, it also provides many examples of the practical applications of the OCTA system. Those examples include predicting mechanical properties of plastic and rubber, morphology formation of polymer blends and composites, the micelle structure of surfactants, and optical properties of polymer films. This volume is strongly recommended as a valuable resource for both academic and industrial researchers who work in polymer simulation.

Computer Simulations Of Polymeric Systems

Author :
ISBN : 9780549302605
Genre :
File Size : 83. 8 MB
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This document contains two projects that use computer simulations as a powerful research tool to study polymeric systems. The first project is to study the crystallization of polymer melts in the presence of nanoparticles. Experimental results show that the presence of nanoparticles enhances the crystallization of polymer melts whether the interaction between particles and polymers is attractive or repulsive. The results imply that the effect of particles on the crystallization of polymer melts is entropic. Molecular dynamics simulations with a coarse-grained model were performed to investigate the mechanism of the enhancement. My simulation results show that the presence of particles locally induces the ordering of polymers in the melt state and modifies the free energy landscape of the system. As a result, it promotes the crystallization of polymer melts. My findings are consistent with experimental observations which indicate the entropic effect of the included particles.

Bridging The Time Scales

Author : Peter Nielaba
ISBN : 9783540458371
Genre : Science
File Size : 63. 44 MB
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The behaviour of many complex materials extends over time- and lengthscales well beyond those that can normally be described using standard molecular dynamics or Monte Carlo simulation techniques. As progress is coming more through refined simulation methods than from increased computer power, this volume is intended as both an introduction and a review of all relevant modern methods that will shape molecular simulation in the forthcoming decade. Written as a set of tutorial reviews, the book will be of use to specialists and nonspecialists alike.

Computer Simulations Of Liquid Crystals And Polymers

Author : Paolo Pasini
ISBN : 9781402027604
Genre : Science
File Size : 90. 81 MB
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Liquid crystals, polymers and polymer liquid crystals are soft condensed matter systems of major technological and scientific interest. An understanding of the macroscopic properties of these complex systems and of their many and interesting peculiarities at the molecular level can nowadays only be attained using computer simulations and statistical mechanical theories. Both in the Liquid Crystal and Polymer fields a considerable amount of simulation work has been done in the last few years with various classes of models at different special resolutions, ranging from atomistic to molecular and coarse-grained lattice models. Each of the two fields has developed its own set of tools and specialized procedures and the book aims to provide a state of the art review of the computer simulation studies of polymers and liquid crystals. This is of great importance in view of a potential cross-fertilization between these connected areas which is particularly apparent for a number of experimental systems like, e.g. polymer liquid crystals and anisotropic gels where the different fields necessarily merge. An effort has been made to assess the possibilities of a coherent description of the themes that have developed independently, and to compare and extend the theoretical and computational techniques put forward in the different areas.

Polymer Topics Nrcc

Author : M. R. Kamal
ISBN : OCLC:472128653
Genre :
File Size : 62. 58 MB
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Advanced Computer Simulation Approaches For Soft Matter Sciences Ii

Author : Christian Holm
ISBN : 3540260919
Genre : Technology & Engineering
File Size : 74. 96 MB
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This series presents critical reviews of the present and future trends in polymer and biopolymer science including chemistry, physical chemistry, physics and materials science. It is addressed to all scientists at universities and in industry who wish to keep abreast of advances in the topics covered. Impact Factor Ranking: Always number one in Polymer Science. More information as well as the electronic version of the whole content available at:

Monte Carlo And Molecular Dynamics Simulations In Polymer Science

Author : Kurt Binder
ISBN : 0195357469
Genre : Science
File Size : 53. 56 MB
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Written by leading experts from around the world, Monte Carlo and Molecular Dynamics Simulations in Polymer Science comprehensively reviews the latest simulation techniques for macromolecular materials. Focusing in particular on numerous new techniques, the book offers authoritative introductions to solutions of neutral polymers and polyelectrolytes; dynamics of polymer melts, rubbers and gels, and glassy materials; thermodynamics of polymer mixing and mesophase formation, and polymers confined at interfaces and grafted to walls. Throughout, contributors offer practical advice on how to overcome the unique challenges posed by the large size and slow relaxation of polymer coils. Students and researchers in polymer chemistry, polymer physics, chemical engineering, and materials and computational science will all benefit from the cogent, step-by-step introductions contained in this important new book.

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