Simulation Methods for Polymers

Kotelyanskii, Michael; Theodorou, Doros N.

• 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