Applications of Molecular Dynamics to the Study of Shock-Induced Chemistry.

Abstract

The goal of this program is to develop and apply molecular dynamics techniques to problems in shock-induced chemistry in reactive and non-reactive materials. The three major thrusts of the work proposed are: (1) To develop phenomenological submodels of molecular interactions that can be used in full molecular dynamics calculations. In particular, to develop models which include known quantum mechanical properties of atoms and molecules; (2) To develop a model for doing many particle interactions on a vector computer; and (3) To apply the resulting numerical models to problems of shocks in condensed phase materials.

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Document Details

Document Type
Technical Report
Publication Date
Oct 01, 1984
Accession Number
ADA148017

Entities

People

  • Elaine Oran

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Air Force
  • Algorithms
  • Chemistry
  • Dynamics
  • Energetic Materials
  • Materials
  • Mechanical Properties
  • Military Research
  • Molecular Dynamics
  • Molecules
  • Particles
  • Physics
  • Reactive Materials
  • Simulations
  • Students
  • United States Naval Academy
  • Universities

Fields of Study

  • Physics

Readers

  • Computational Modeling and Simulation
  • Molecular Photonics/Laser Physics
  • Quantum Dot Semiconductor Device Photonics and Graphene Optoelectronic Materials and THz Physics.

Technology Areas

  • Quantum Computing