Computer Simulation of Polymers


Book Description

For chemists, physicists, and students of computer simulation, provides a detailed examination of the complex problems of time and size scaling in molecular modeling and simulation. It includes not only atomistic modeling but also coarse-grained models, which allow longer time scales and therefore larger systems to be studied. Monte Carlo methods are also discussed, and have proven to be particularly powerful tools for examining a range of polymer problems. Assumes a background knowledge of synthetic polymer properties and simulation. Annotation copyright by Book News, Inc., Portland, OR




Computer Simulation of Polymeric Materials


Book Description

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.




Simulation Methods for Polymers


Book Description







Computer Simulation of Polymers


Book Description

The Polymer Science and Technology Series systematically covers a wide range of key areas in polymer technology. Each volume in the series focuses on an individual area of importance in the polymer industry and is edited by acknowledged experts in the field.




Computer Simulation in Chemical Physics


Book Description

Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.




Monte Carlo and Molecular Dynamics Simulations in Polymer Science


Book Description

Talks about various computer simulation techniques used for macromolecular materials. This book describes how to use simulation to explain experimental data and gain insight into structure and dynamic properties of polymeric structures. Explanations are given on how to overcome challenges posed by large size and slow relaxation polymer coils.




Computer Simulations of Surfaces and Interfaces


Book Description

Proceedings of the NATO Advanced Study Institute, Albena, Bulgaria, from 9 to 20 September 2002




Computer Simulations of Liquid Crystals and Polymers


Book Description

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.




Rheology in Polymer Processing


Book Description

"Rheology in Polymer Processing" introduces the fundamentals of rheology and rheometry as the basis for modeling and computer-aided design in plastics processing. The logically structured content enables the reader to intelligently use the tools of computer-aided design and modeling of plastics processing, with correct interpretation of the results. The book presents difficult and complex issues of rheology and modeling in an accessible way, with particular emphasis on the practical engineering aspects. The software described in the book allows modeling all the important problems of plastics processing. Particular attention is paid to the extrusion process, which is fundamentally important as a processing technology in mass manufacture of plastic parts, and the basis of compounding processes (blending, filling, granulation, and reinforcement). This book is aimed equally at engineers, researchers, and scientists, as well as intermediate students, for whom it will serve as an ideal course book.