Large Scale Molecular Simulations with Applications to Polymers and Nano-scale Materials

• Cover

• Abstract

• Table of Contents

• Introduction

  • Chaper 1. Introduction

• Nanotechnology

  • Chaper 2. Mechanical Properties of Pure Single-Walled Carbon Nano Tube
  • Chaper 3. Nano-Toroid
  • Chaper 4. K-Doped Single-Walled Carbon Nanotubes

• Simulation of Polymer Materials

  • Chaper 5. Force Field Development for Chloro Polymers
  • Chaper 6. Polyethylene Amorphous Polymers
  • Chaper 7. Fluoro Polymers

• Massively Parallel Simulation Tools (MPSim) Development

  • Appendix 1. Valence Force Fields
  • Appendix 2. Non-bond Force Fields
  • Appendix 3. Cell Multipoles Method
  • Appendix 4. Ewald Sum
  • Appendix 5. Structure Optimization
  • Appendix 6. Molecular Dynamics

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