The only comprehensive source to delineate the technical steps and efficacy of contemporary polymer simulation methods using a highly instructive, easy-to-grasp format!

Simulation Methods for Polymers offers a logical sequence of polymer physics background, methods, calculations, and application guidelines-including coverage of recently developed techniques and algorithms for modeling and simulation.

Contents

1. Calculating Single Chain Properties
   • Rotational-Isomeric-State (RIS) Calculations, with an Illustrative Application to Head-to-Head, Tail-to-Tail Polypropylene
   • Single Chain in Solution

2. Lattice Chain Monte-Carlo Simulations
   • Polymer models on the lattice
   • Simulations on the completely occupied lattice

3. Molecular Dynamics
   • Molecular dynamics simulations of polymers

4. Off-Lattice Monte-Carlo Methods
   • Continuum-Configurational Bias Techniques for Simulation of Complex Fluids

5. Charged Polymer Systems
   • Molecular Simulations of Charged Polymers

6. Calculating Chemical Potential and Free Energy, Phase-Equilibria
   • Gibbs-Ensemble and Histogram-Reweighting Grand-Canonical Monte Carlo Methods
   • Gibbs-Ensemble Molecular Dynamics

7. Polymer Crystals
   • Simulation of Polymer Crystals

8. Atomistic Simulations of Amorphous Polymers
   • Plastic Deformation of Bisphenol-A-Polycarbonate: Applying an Atomistic-Continuum Model
   • Polymer Melt Dynamics
   • Sorption and Diffusion of Small Molecules using Transition State Theory

9. Bridging Length- and Time-Scales
   • Coarse-Graining Techniques
   • Connfessit: Simulating Polymer Flow
   • Dissipative Particle Dynamics
   • Dynamic Mean-Field DFT Approach for Morphology Development

Index

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