THE LIMITS OF MOLECULAR-DYNAMICS APPLIED TO CONDENSED-PHASE ENERGETICMATERIAL

The limitations of various methods for computing manybody dynamics are summarized briefly in terms of the physical limits of the specific th eory and generally of what can reasonably be computed. This informatio n is then used to assess the current computational limit on using mole cular dynamics to describe shocks and detonations in condensed phase e nergetic materials. This question is addressed by defining the computa tional requirements of a molecular dynamics simulation of a detonation propagating in an idealized nitromethane crystal lattice. The major q uestions addressed are: What is required to compute the properties of the system to obtain reasonable mesoscopic data? and What is the size of the system we can now compute, using one of the largest computers a vailable? From this analysis, we discuss several directions in which f uture research in this field may proceed.