1st Edition

Simulation Methods for Polymers

ISBN 9780367446574
Published December 9, 2019 by CRC Press
622 Pages

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Book Description

Synthetic Lubricants and High-Performance Functional Fluids, Second Edition offers state-of-the-art information on all the major synthetic fluids, describing established products as well as highly promising experimental fluids with commercial potential. This second edition contains chapters on polyinternalolefins, polymer esters, refrigeration lubes, polyphenyl ethers, highly refined mineral oils, automotive gear oils and industrial gear oils. The book also assesses automotive, industrial, aerospace, environmental, and commercial trends in Europe, Asia, South America, and the US.

Table of Contents

1. Background I: Calculating Single-Chain Properties 2. Rotational Isomeric State (RIS) Calculations, with an Illustrative Application to Head-to-Head, Tail-to-Tail Polypropylene 3. Single Chain in Solution II: Lattice-Chain Monte Carlo Simulations 4. Polymer Models on the Lattice 5. Simulations on the Completely Occupied Lattice III: Molecular Dynamics 6. Molecular Dynamics Simulations of Polymers IV: Off-Lattice Monte Carlo Methods 7. Configurational Bias Techniques for Simulation of Complex Fluids V: Charged Polymer Systems 8. Molecular Simulations of Charged Polymers VI: Calculating Chemical Potential and Free-Energy, Phase Equilibria 9. Gibbs Ensemble and Histogram Reweighting Grand Canonical Monte Carlo Methods 10. Gibbs Ensemble Molecular Dynamics VII: Polymer Crystals 11. Modeling of Polymer Crystals VIII: Atomistic Simulations of Amorphous Polymers 12. Plastic Deformation of Bisphenol-A-Polycarbonate: Applying an Atomistic-Continuum Model 13. Polymer Melt Dynamics 14. Sorption and Diffusion of Small Molecules Using Transition-State Theory IX: Bridging Length- and Time-Scales 15. Coarse-Graining Techniques 16. CONNFFESSIT: Simulating Polymer Flow 17. Simulation of Polymers by Dissipative Particle Dynamics 18. Dynamic Mean-Field DFT Approach for Morphology Development

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Kotelyanskii, Michael; Theodorou, Doros N.