Atomistic Simulations of the Physical Properties of Nitrate Esters

Abstract

Atomistic simulations have advanced to the degree that the material properties of actual Army gun propellants can be predicted a priori. For example, we have used the COMPASS force field to predict the density of the gun propellant JA2 and its energetic ingredients. The predicted density of the propellant is within 1.6% of its measured value. These results are the first a priori prediction of the density of an Army gun propellant and clearly suggest that this methodology can be a valuable tool in the design of new high energy propellant formulations for use in the Future Combat System.

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Document Details

Document Type
Technical Report
Publication Date
May 01, 2001
Accession Number
ADA391948

Entities

People

  • Martin S. Miller
  • Steven W. Bunte

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Chemistry
  • Double Base Propellants
  • Energetic Materials
  • First Principles Calculations
  • Gun Propellants
  • High Energy Propellants
  • Liquid Explosives
  • Materials
  • Materials Laboratories
  • Materials Science
  • Materials Testing
  • Molecular Dynamics
  • Physical Properties
  • Propellants
  • Simulations
  • Single Base Propellants
  • Triple Base Propellants

Fields of Study

  • Physics

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry
  • ballistics.