Simulation Methods for Polymers

List 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

About the author

Kotelyanskii, Michael; Theodorou, Doros N.

Summary

This book focuses on the simulation of bulk amorphous polymers and their properties. It is intended to help students and research practitioners in academia and industry become active players in the fascinating and rapidly expanding field of modeling and simulation of polymeric materials.

Product details

• Authors: Michael Theodorou Kotelyanskii
• Assisted by: Michael Kotelyanskii (Editor), Kotelyanskii Michael (Editor), Doros N. Theodorou (Editor), Theodorou Doros N. (Editor)
• Publisher: Taylor & Francis Ltd.
• Languages: English
• Product format: Paperback / Softback
• Released: 31.12.2019
• EAN: 9780367446574
• ISBN: 978-0-367-44657-4
• No. of pages: 622
• Subjects: Natural sciences, medicine, IT, technology > Chemistry > Organic chemistry; SCIENCE / Chemistry / General, TECHNOLOGY & ENGINEERING / Textiles & Polymers, environmental science, engineering & technology, Environmental science, engineering and technology, TECHNOLOGY & ENGINEERING / Materials Science / General