Simulation Methods for Polymers

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ISBN: 9780824702472 | 0824702476
Cover: Hardcover
Copyright: 3/15/2004

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Text offers a logical sequence of polymer physics background, methods, calculations, and application guidelines. Includes coverage of recently developed techniques and algorithms for modeling and simulation.

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Preface	p. iii
Contributors	p. xiii
Background	p. 1
Calculating Single-Chain Properties
Rotational Isomeric State (RIS) Calculations, with an Illustrative Application to Head-to-Head, Tail-to-Tail Polypropylene	p. 89
Single Chain in Solution	p. 109
Lattice-Chain Monte Carlo Simulations
Polymer Models on the Lattice	p. 125
Simulations on the Completely Occupied Lattice	p. 147
Molecular Dynamics
Molecular Dynamics Simulations of Polymers	p. 177
Off-Lattice Monte Carlo Methods
Configurational Bias Techniques for Simulation of Complex Fluids	p. 223
Charged Polymer Systems
Molecular Simulations of Charged Polymers	p. 259
Calculating Chemical Potential and Free-Energy, Phase Equilibria
Gibbs Ensemble and Histogram Reweighting Grand Canonical Monte Carlo Methods	p. 313
Gibbs Ensemble Molecular Dynamics	p. 345
Polymer Crystals
Modeling of Polymer Crystals	p. 359
Atomistic Simulations of Amorphous Polymers
Plastic Deformation of Bisphenol-A-Polycarbonate: Applying an Atomistic-Continuum Model	p. 389
Polymer Melt Dynamics	p. 407
Sorption and Diffusion of Small Molecules Using Transition-State Theory	p. 425
Bridging Length- and Time-Scales
Coarse-Graining Techniques	p. 491
Connffessit: Simulating Polymer Flow	p. 511
Simulation of Polymers by Dissipative Particle Dynamics	p. 559
Dynamic Mean-Field DFT Approach for Morphology Development	p. 575
Index	p. 599
Table of Contents provided by Rittenhouse. All Rights Reserved.

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Simulation Methods for Polymers

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Simulation Methods for Polymers

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