Monte Carlo and Molecular Dynamics Simulations in Polymer Science

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.

Edited by a world class polymer physicist, this is a book with chapters contributed by leading experts on the various computer simulation techniques used for macromolecular materials. It 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 particular challenges posed by large size and slow relaxation polymer coils. Many important applications are covered including their current reviews.

1 - Introduction. General Aspects of Computer Simulation Techniques and Their Applicaitons in Polymer Physics
2 - Monte Carlo Methods for the Self-Avoiding Walk
3 - Structure and Dynamics of Neutral and Charged Polymer Solutions: Effects of Long-Range Interactions
4 - Entanglement Effects in Polymer Melts
5 - Molecular Dynamics of Glassy Polymers
6 - Monte Carlo Simulations of the Glass Transition of Polymers
7 - Monte Carlo Studies of Polymer Blends and Block Copolymer Thermodynamics
9 - Computer Simulations of Tethered Chains