Large scale atomistic simulations on polymer-bonded energetic materials

Polymer-bonded explosives (PBXs) potentially have both improved safety and high performance if the combination and composition are well tuned. Considering the costly experiments, computational simulations can provide valuable insight to this tuning. In recent years, there have been some continuum modeling or mesoscale modeling PBXs. But there have been little research on PBXs on the atomistic scale. Recently, we have developed a PBX builder that can generate three dimensional all-atom PBX systems. Based on this builder, we created multiple PBX systems, each with about 10 million atoms. We conducted large-scale non-reactive atomistic simulations on these PBX systems. The size distribution of high energetic material particles follows a bimodal distribution based on knowledge of experimental observations. The microstructures, such as void distribution etc., were computationally characterized and their relationship with PBX mechanical properties and hotspot distributions are established.