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Computer simulation of polymers

The "Polymer Science and Technology Series" systematically covers a wide range of key areas in polymer technology. Each volume in the series focuses on an individual area of importance in the polymer industry and is edited by acknowledged experts in the field. It takes a detailed look at the complex problems of time and size scaling in molecular modelling and simulation and includes not only atomistic modelling, but also coarse-grained modelling which allows longer time-scales and therefore, larger systems to be studied. Coverage includes applications of: molecular modelling; molecular dynamics and Monte Carlo methods (statistical methods of modelling using random sampling). The book assumes a background knowledge of synthetic polymer properties and simulation.

Modeling of polymer processing

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.