Molecular Simulation Methods for Predicting Polymer Properties

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 propertiesHow to choose and validate a force field for specific systems applicationModeling the static, thermodynamic, and dynamic properties of polymer systemsSimulating materials derived from melt–bending polymer componentsCoarse–grained modeling of binary polymer blendsMesoscopic simulations of polymer blendsModeling the mechanical properties of semi–crystalline polymersPredicting the structure and properties of elastomers

Spis treści:
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 Simul ations 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.

Nota biograficzna:
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.

Okładka tylna:
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 propertiesHow to choose and validate a force field for specific systems applicationModeling the static, thermodynamic, and dynamic properties of polymer systemsSimulating materials derived from melt–bending polymer componentsCoarse–grained modeling of binary polymer blendsMesoscopic simulations of polymer blendsModeling the mechanical properties of semi–crystalline polymersPredicting the structure and properties of elastomers