PBX builder for atomistic simulation studies of energetic materials

Polymer-bonded explosives (PBXs) are formed by combining high energy explosives with polymeric binders. Potentially, PBXs can have both improved safety and high performance by tuning the combination and composition. So far, this tuning is mainly relying on experiments. But with the development of supercomputers, there is great demand for PBX simulations at different length scales, which could facilitate the PBX optimization. Currently, at the PBX level, there are only continumm modeling or mesoscale modeling. MD simulation studies have been mostly focused on the individual energetic or polymer components, with some performed to understand the effect of interface.

Recently, we are trying to develop the techniques to conduct MD simulations on PBXs. Our first effort is to develop a PBX builder and have made great progress. The builder can form 2D or 3D PBX specimens, depending on simulation requirements. It can select PBX components based on safety requirements and then generating crystalline HE grains and coated with polymer chains. The coated particles are further packed into 2D or 3D simulation box by special packing algorithms. Multiple defects are naturally formed inside the built PBX simulation system, and how these defects would affect the PBX mechanical properties and hotspot formation is of great interests for future studies.