An Interaction Potential for Atomic Simulations of Conventional High Explosives

Details An Interaction Potential for Atomic Simulations of Conventional High Explosives An Interaction Potential for Atomic Simulations of Conventional High Explosives

2008-06-25

arxiv.org/abs/0806.4141v1

Phys. Rev. E vol. 78 pp. 046709 2008

Physics

Condensed Matter

Materials Science

9 pages, 13 figures, 2 tables. Submitted to PRE

Scientific paper

10.1103/PhysRevE.78.046709

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. 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.

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