  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.
