Molecular Simulation Methods for Predicting Polymer Properties

Among the thousands of synthesized polymers, new polymeric substances and materials with new, often unusual, properties often arise. Consequently, this presents a problem in determining the physical properties of polymers, and thus makes it difficult to ascertain how to synthesize polymers with desired properties. This book discusses what molecular modelling can do to predict the properties of realistic polymer systems. Organized by property, each chapter will address the methods one may use to study the particular system. * Focuses on polymer properties rather than methods, making it more accessible to the average scientist/engineer * All important polymers will be covered, such as amorphous polymers, semicrystalline polymers, elastomers, emulsions, polymer interfaces and surfaces * Chapters contributed by experts in the field * Discusses current commercial software used in molecular simulation

Preface (V. Galiatsatos). 1. Ab Initio Polymer Quantum Theory (B. Champagne). 2. Quantum-Chemistry-Based Force Fields For Polymers (G. Smith & O. Borodin). 3. Monte Carlo Simulations of Binary Polymer Liquids (M. Müller). 4. Mesoscopic Simulations of Polymer Mixtures (O. Evers). 5. Prediction of Mechanical Properties of Semicrystalline Polymers (A. Raphael & I. Alig). 6. Crosslinking Simulations in Polymer Design (R. Johnson). Index.