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We have employed the method of molecular dynamics in a preliminary study of the initiation of detonation in an energetic molecular crystal containing vacancy defects. The model was a two-dimensional filament of 8 x 240 diatomic molecules which were capable of undergoing exothermic dissociation. The reaction was initiated at one end of the filament by heating. The ensuing dynamics of detonation was followed by calculating the motions of the dissociating molecules as a function of time. The results showed that with this particular model, there was a tendency for the vacancies to diffuse by thermal motion, and that the net effect of the vacancies was the reduction of the caging effect on dissociation. This in turn produced a measurable effect on the initiation of detonation, the reaction rate, the energy and the stress profiles, and the shock propagation velocity. In order to study the effect of a cluster of vacancies on iniitiation, it will be necessary to modify the interatomic-intermolecular potentials so as to stabilize the vacancy configuration

MODELING OF DETONATION : ROLE OF VACANCIES IN THE INITIATION OF DETONATION IN AN ENERGETIC CRYSTAL