This resource presents the most effective modeling techniques for matching polymer structure to physical properties. Unlike most books on the subject, Molecular Simulation Methods for Predicting Polymer Properties concentrates on properties, making it the most accessible and practical choice for busy professionals. Each chapter is written by an expert in his field and addresses all current methods for studying a particular system. Current applications of commercial molecular modeling software are also discussed in detail. Topics covered include choice and validation of a force field for specific systems applications; predicting the structure and properties of elastomers; modeling the static, thermodynamic, and dynamic properties of polymer systems; coarse-grained modeling of binary polymer blends; and more.

From the Preface: “...The aim of this book is to provide a reference for those scientists and engineers who are interested in applying simulation methods in the field of synthetic polymers. The area has seen significant advances in the last 20 years. We are now up to the point where much valuable information may be obtained by the proper use of simulations. This book hopes to teach techniques and methods that allow the connection of polymer structure to physical properties. Chemical reactivity issues are outside the scope of the book...”

Target Audience: Industry professionals, academics, and advanced students involved in polymer chemistry, physical and computational chemistry, chemical engineering, and materials science.

Table of Contents:

Ab Initio Polymer Quantum Theory

Quantum-Chemistry-Based Force Fields for Polymers

Monte Carlo Simulations of Binary Polymer Liquids

Mesoscopic Simulations of Polymer Mixtures

Prediction of Mechanical Properties of Semicrystalline Polymers

Crosslinking Simulations in Polymer Design

Index