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Research and Development of High-performance Explosives
10:33

Research and Development of High-performance Explosives

Published on: February 20, 2016

Interaction potential for atomic simulations of conventional high explosives.

Andrew J Heim1, Niels Grønbech-Jensen, Edward M Kober

  • 1Department of Applied Science, University of California, Davis, California 95616, USA.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|November 13, 2008
PubMed
Summary

Researchers improved a chemical potential for studying organic explosives. Molecular dynamics simulations showed enhanced detonation properties and validated theories of explosive behavior.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Chemical physics

Background:

  • Accurate modeling of explosive behavior requires robust interaction potentials.
  • Existing potentials may not fully capture detonation characteristics.

Purpose of the Study:

  • To modify the diatomic AB potential for improved simulation of organic explosives.
  • To enhance the potential's ability to reproduce key detonation properties.

Main Methods:

  • Modification of the Brenner diatomic AB potential.
  • Equilibrium and nonequilibrium molecular dynamics (MD) simulations.
  • Analysis of detonation products and Hugoniot curves.

Main Results:

  • The modified potential yields diatomic, not polymeric, detonation products.
  • The detonation Hugoniot exhibits a classic concave-upward form.
  • Nonequilibrium MD confirms the separation of chemical and hydrodynamic scales.

Conclusions:

  • The modified potential accurately models detonation characteristics of organic explosives.
  • The potential is suitable for studying the Zel'dovitch, von Neumann, and Döring theory.
  • This work advances the computational study of energetic materials.