Quantum mechanical simulations of condensed-phase decomposition dynamics in molten RDX

A reaction model for condensed-phase decomposition of RDX under pressures up to several GPa is needed to support mesoscale simulations of the energetic material's sensitivity to thermal and shock loading. A prerequisite to developing such a model is the identification of the chemical pathways that control the rate of the initial dissociation and the subsequent decomposition of the dissociation products. We use quantum mechanics based molecular dynamics simulations to follow the decomposition dynamics under high-pressure conditions and to identify the reaction mechanisms. This presentation will describe current applications to liquid-phase decomposition of molten RDX.