Modeling Nanocomposites for Molecular Dynamics (MD) Simulations

Abstract

The minimum energy configuration for Molecular Dynamics (MD) simulations is found for a carbon nanotube (CNT)/polymer composite that is modeled using the Tersoff-Brenner and Reactive Empirical Bond Order(REBO)/Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) interatomic potentials. The Tersoff-Brenner potential is used to model C-C bonding and the REBO/AIREBO for non- bonding interactions. Using polyethylene (PE) monomers, the appropriate bonding coefficients are identified for a stable, low energy nanocomposite.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2015
Accession Number
ADA616148

Entities

People

  • Ebonee A. Walker

Tags

Communities of Interest

  • Cyber
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Carbon Fibers
  • Carbon Nanotubes
  • Composite Materials
  • Dielectric Polymers
  • Dynamics
  • Energy Transfer
  • Materials
  • Materials Processing
  • Materials Science
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Molecules
  • Nanocomposites
  • Polymer Matrix Composites
  • Polymers
  • Simulations
  • Temperature Gradients

Fields of Study

  • Materials science

Readers

  • Combustion and Flow Dynamics.
  • Materials Science and Engineering.
  • Nanocomposite Materials Science