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.

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.

Table of Contents Table of Contents 1 Atoms, small, and large molecules 2 Basics of thermal analysis 3 Dynamics of chemical and phase changes 4 Thermal analysis tools 5 Structure and properties of materials 6 Single component materials 7 Multiple component materials App. A.1 Table of thermal properties of linear macromolecules and related small molecules - the ATHAS data bank App. A.2 Radiation scattering App. A.3 Derivation of the Rayleigh ratio App. A.4 Neural network predictions App. A.5 Legendre transformations, Maxwell relations, linking of entropy and probability, and derivation of (dS/dT) App. A.6 Boltzmann distribution, harmonic vibration, complex numbers, and normal modes App. A.7 Summary of the basic kinetics of chemical reactions App. A.8 The ITS 1990 and the Krypton-86 length standard App. A.9 Development of classical DTA to DSC App. A.10 Examples of DTA and DSC under extreme conditions App. A.11 Description of an online correction of the heat-flow rate App. A.12 Derivation of the heat-flow equations App. A.13 Description of sawtooth-modulation response App. A.14 An introduction to group theory, definitions of configurations and conformations, and a summary of rational and irrational numbers App. A.15 Summary of birefringence and polarizing microscopy App. A.16 Summary of X-ray diffraction and interference effects App. A.17 Optical analog of electron double diffraction to produce Moire patterns.

"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.

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.

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