The Limits of Molecular Dynamics Applied to Condensed-Phase Energetic Materials

Abstract
The limitations of various methods for computing manybody dynamics are summarized briefly in terms of the physical limits of the specific theory and generally of what can reasonably be computed. This information is then used to assess the current computational limit on using molecular dynamics to describe shocks and detonations in condensed phase energetic materials. This question is addressed by defining the computational requirements of a molecular dynamics simulation of a detonation propagating in an idealized nitromethane crystal lattice. The major questions 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 available ? From this analysis, we discuss several directions in which future research in this field may proceed.