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Heim AJ, Grønbech-Jensen N, Kober EM, et al. Interaction potential for atomic simulations of conventional high explosives. Phys Rev E Stat Nonlin Soft Matter Phys. 2008;78(4):046709doi: 10.1103/PhysRevE.78.046709.
Heim, A. J., Grønbech-Jensen, N., Kober, E. M., Erpenbeck, J. J., & Germann, T. C. (2008). Interaction potential for atomic simulations of conventional high explosives. Physical review. E, Statistical, nonlinear, and soft matter physics, 78(4), 046709. https://doi.org/10.1103/PhysRevE.78.046709
Heim, Andrew J, et al. "Interaction potential for atomic simulations of conventional high explosives." Physical review. E, Statistical, nonlinear, and soft matter physics vol. 78,4 (2008): 046709. doi: https://doi.org/10.1103/PhysRevE.78.046709
Heim AJ, Grønbech-Jensen N, Kober EM, Erpenbeck JJ, Germann TC. Interaction potential for atomic simulations of conventional high explosives. Phys Rev E Stat Nonlin Soft Matter Phys. 2008 Oct;78(4):046709. doi: 10.1103/PhysRevE.78.046709. Epub 2008 Oct 28. PMID: 18999563.
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Phys Rev E Stat Nonlin Soft Matter Phys. 2008 Oct;78(4):046709. doi: 10.1103/PhysRevE.78.046709. Epub 2008 Oct 28.

Interaction potential for atomic simulations of conventional high explosives.

Physical review. E, Statistical, nonlinear, and soft matter physics

Andrew J Heim, Niels Grønbech-Jensen, Edward M Kober, Jerome J Erpenbeck, Timothy C Germann

Affiliations

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

PMID: 18999563 DOI: 10.1103/PhysRevE.78.046709

Abstract

In an effort to develop a chemically reactive interaction potential suitable for application to the study of conventional, organic explosives, we have modified the diatomic AB potential of Brenner et al. [Phys. Rev. Lett. 70, 2174 (1993); 76, 2202(E) (1996)] such that it exhibits improved detonation characteristics. In particular, equilibrium molecular dynamics (MD) calculations of the modified potential demonstrate that the detonation products have an essentially diatomic, rather than polymeric, composition and that the detonation Hugoniot has the classic, concave-upward form. Nonequilibrium MD calculations reveal the separation of scales between chemical and hydrodynamic effects essential to the Zel'dovitch, von Neumann, and Döring theory.

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