The Influence of Interatomic Bonding Potentials on Detonation Properties

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dc.creatorHeim, Andrew J.
dc.creatorGrønbech-Jensen, Niels
dc.creatorGermann, Timothy C.
dc.creatorKober, Edward M.
dc.creatorHolian, Brad Lee
dc.creatorLomdahl, Peter S.
dc.date2006-01-05
dc.date.accessioned2026-07-07T08:26:12Z
dc.date.available2026-07-07T08:26:12Z
dc.descriptionThe dependence of macroscopic detonation properties of a two-dimensional diatomic (AB) molecular system on the fundamental properties of the molecule were investigated. This includes examining the detonation velocity, reaction zone thickness, and critical width as a function of the exothermicity of the gas-phase reaction and the gas-phase dissociation energy for. Following previous work, molecular dynamics (MD) simulations with a reactive empirical bond-order potential were used to characterize the shock-induced response of a diatomic AB molecular solid, which exothermically reacts to produce gaseous products. MD simulations reveal that there is a linear dependence between the square of the detonation velocity and each of these molecular parameters. The detonation velocities were shown to be consistent with the Chapman-Jouguet model, demonstrating that these dependencies arise from how the Equation of State of the products and reactants are affected.
dc.description12 pages, 17 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0601106
dc.identifierhttp://arxiv.org/abs/cond-mat/0601106
dc.identifierPhysical Review E Vol.76, p.026318 (2007)
dc.identifierdoi:10.1103/PhysRevE.76.026318
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/136859
dc.subjectMaterials Science
dc.subjectStatistical Mechanics
dc.titleThe Influence of Interatomic Bonding Potentials on Detonation Properties
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