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 : 26. 37 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 : 70. 86 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.

Advanced Computer Simulation Approaches For Soft Matter Sciences Iii

Author : Christian Holm
ISBN : 9783540877059
Genre : Technology & Engineering
File Size : 69. 14 MB
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“Soft matter” is nowadays used to describe an increasingly important class of - terials that encompasses polymers, liquid crystals, molecular assemblies building hierarchical structures, organic-inorganic hybrids, and the whole area of colloidal science. Common to all is that ?uctuations, and thus the thermal energy k T and B entropy, play an important role. “Soft” then means that these materials are in a state of matter that is neither a simple liquid nor a hard solid of the type studied in hard condensed matter, hence sometimes many types of soft matter are also named “c- plex ?uids. ” Soft matter, either of synthetic or biological origin, has been a subject of physical and chemical research since the early ?nding of Staudinger that long chain mo- cules exist. From then on, synthetic chemistry as well as physical characterization underwent an enormous development. One of the outcomes is the abundant pr- ence of polymeric materials in our everyday life. Nowadays, methods developed for synthetic polymers are being more and more applied to biological soft matter. The link between modern biophysics and soft matter physics is quite close in many respects. This also means that the focus of research has moved from simple - mopolymers to more complex structures, such as branched objects, heteropolymers (random copolymers, proteins), polyelectrolytes, amphiphiles and so on.

Bridging The Time Scales

Author : Peter Nielaba
ISBN : 9783540458371
Genre : Science
File Size : 64. 47 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.

Polymeric Materials

Author : American Society for Metals
ISBN : UOM:39015002068578
Genre : Technology & Engineering
File Size : 60. 28 MB
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Simulation Methods For Polymers

Author : Michael Kotelyanskii
ISBN : 9780824751319
Genre : Technology & Engineering
File Size : 83. 16 MB
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This text offers a logical sequence of polymer physics background, methods, calculations and application guidelines - including coverage of recently developed techniques and algorithms for modelling and simulation.

Monte Carlo And Molecular Dynamics Simulations In Polymer Science

Author : Kurt Binder
ISBN : 0195357469
Genre : Science
File Size : 73. 46 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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