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.

Molecular dynamics ensemble, equation of state, and ergodicity.

The variant of the NVE ensemble known as the molecular dynamics ensemble was recently redefined by Ray and Zhang [Phys. Rev. E 59, 4781 (1999)] to include the specification of a time invariant G (a function of phase and, explicitly, the time) in addition to the total linear momentum M.