Accession Number:

ADA433301

Title:

Novel Simulations of Energetic Materials: Circumventing Limitations in Existing Methodologies

Descriptive Note:

Conference paper

Corporate Author:

ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD WEAPONS AND MATERIALS RESEARCH DIRECTORATE

Report Date:

2004-12-01

Pagination or Media Count:

19.0

Abstract:

We present a methodology for the efficient calculation of the shock Hugoniot using standard molecular simulation techniques. The method is an extension of an equation of state methodology proposed by J. J. Erpenbeck and is considered as an alternative to other methods that generate Hugoniot properties. We illustrate the methodology for shocked liquid Nsub2 using two different simulation methods a the Reaction Ensemble Monte Carlo method for a reactive system and b the molecular dynamics method for a non-reactive system. The method is shown to be accurate, stable and generally independent of the algorithm parameters. We find excellent agreement with results calculated by other previous simulation studies. The results show that the methodology provides a simulation tool capable of determining points on the shock Hugoniot from a single simulation in an efficient, straightforward manner.

Subject Categories:

  • Physical Chemistry
  • Numerical Mathematics
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE