An Interaction Potential for Atomic Simulations of Conventional High Explosives

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dc.creatorHeim, Andrew J.
dc.creatorGronbech-Jensen, Niels
dc.creatorKober, Edward M.
dc.creatorErpenbeck, Jerome J.
dc.creatorGermann, Timothy C.
dc.date2008-06-25
dc.date.accessioned2026-07-07T10:14:20Z
dc.date.available2026-07-07T10:14:20Z
dc.descriptionIn 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. 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 Zeldovitch, von Neumann, and Doering theory.
dc.description9 pages, 13 figures, 2 tables. Submitted to PRE
dc.identifierhttps://arxiv.org/abs/0806.4141
dc.identifierhttp://arxiv.org/abs/0806.4141
dc.identifierPhys. Rev. E vol. 78 pp. 046709 2008
dc.identifierdoi:10.1103/PhysRevE.78.046709
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/172843
dc.subjectMaterials Science
dc.subjectChemical Physics
dc.titleAn Interaction Potential for Atomic Simulations of Conventional High Explosives
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