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.

VASSILIOS GALIATSATOS, PhD, is a scientist working in polyolefin product development at Equistar Chemicals, LP. He has nearly two decades of experience in the polymer field, is a Fellow of the Society of Plastics Engineers, and serves on the Board of Directors of the Polymer Networks Group, an IUPAC-sponsored group devoted to the research of elastomers and gels. An indispensable resource for busy researchers

Among the most exciting developments in polymer science over the past decade has been the advent of powerful and affordable computer modeling tools. With such tools at their disposal, researchers now can study and explore the structures of new or theoretical polymer systems at scales ranging from the atomic to the macroscopic. Through modeling and simulation, one can make predictions about physical properties and processing behavior to a degree of accuracy unimaginable just a generation ago.

Edited by an acknowledged leader in the field, Molecular Simulation Methods for Predicting Polymer Properties brings readers up to speed on the most effective modeling techniques for matching polymer structure to physical property. Unlike most books on the topic, it features coverage concentrated 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:

• Quantum mechanical methods for predicting polymer properties
• How to choose and validate a force field for specific systems application
• Modeling the static, thermodynamic, and dynamic properties of polymer systems
• Simulating materials derived from melt-bending polymer components
• Coarse-grained modeling of binary polymer blends
• Mesoscopic simulations of polymer blends
• Modeling the mechanical properties of semi-crystalline polymers
• Predicting the structure and properties of elastomers