Interaction potential for atomic simulations of conventional high explosives.
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.
Heim
Andrew J
AJ
Department of Applied Science, University of California, Davis, California 95616, USA.
Grønbech-Jensen
Niels
N
Kober
Edward M
EM
Erpenbeck
Jerome J
JJ
Germann
Timothy C
TC