Molecular Dynamics Simulations of Rapidly Heated RDX

As part of a study of the possible use of explosively generated plasmas to induce deflagration in energetic materials, we have investigated the short-time dynamics of rapidly heated RDX using a version of the ReaxFF reactive potential model optimized for energetic materials simulations. For an RDX crystal heated at one end, we have examined the propagation of energy and reactivity as a function of time. We have also performed MD simulations on a uniformly heated RDX crystal at a range of temperatures up to 8000 K, to investigate the temperature vs. time profile and the detailed kinetics of the deflagration process.