Monte Carlo and Molecular Dynamics Simulations in Polymer Science [Hardcover]

Written by leading experts from around the world,Monte Carlo and Molecular Dynamics Simulations in Polymer Sciencecomprehensively 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.

1. Introduction: General Aspects of Computer Simulation Techniques and Their Applications,K. Binder
2. Monte Carlo Methods for the Self-Avoiding Walk,A.D. Sokal
3. Structure and Dynamics of Neutral and Charged Polymer Solutions
4. Entanglement Effects in Dense Polymers,K. Kremer and M. Stevens
5. Molecular Dynamics Simulations of Glassy Polymers,J.H.R. Clarke
6. Monte Carlo Simulations of the Glass Transition of Polymers,J. Baschnagel and W. Paul
7. Monte Carlo Studies of Polymer Blends and Block Copolymer Thermodynamics,K. Binder
8. Simulation Studies of Polymers Confined by Solid Surfaces,D.Y. Yoon and G.D. Smith
9. Computer Simulations of Tethered Chains,G.S. Grest

This treatise provides a valuable perspective on theory, methodology, and selected applications of computer simulation to polymer physics and contains a unique collection of articles that will be of interest to those exploring the macroscopic behavior of macromolecules with atomistic modellCI