Constructing Cross-Linked Polymer Networks Using Monte Carlo Simulated Annealing Technique for Atomistic Molecular Simulations

Abstract

A method for constructing atomistic models of cross-linked polymer networks using Monte Carlo simulated annealing polymerization is described in detail. The simulated annealing method is appealing because it is computationally efficient and, therefore, allows the construction of larger cross-linked networks at higher conversion than is feasible with other methods. We demonstrate the application of this method to cross-linked networks of poly(dicyclopentadiene) with varying cross-link density. The instructions are not specific to this chemistry and can easily be used to construct atomistic models of cross-linked networks with any type of chemistry. The ability to quickly and easily build computational models of cross-linked polymer networks with varying chemistry will aid in the rational design of improved materials.

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Document Details

Document Type
Technical Report
Publication Date
Oct 01, 2014
Accession Number
ADA614506

Entities

People

  • Jan Andzelm
  • Robert M Elder
  • Timothy W Sirk

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Annealing
  • Atomic Charge
  • Atomic Structure
  • Chemistry
  • Conversion
  • Dynamics
  • Glass Transition Temperature
  • Instructions
  • Materials
  • Military Research
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Network Topology
  • Phase Shift
  • Potential Energy
  • Simulations
  • Specific Volume

Fields of Study

  • Chemistry

Readers

  • Computational Fluid Dynamics (CFD)
  • Nanocomposite Materials Science
  • Polymer Science and Engineering.