Study on the relations of sensitivity with energy properties for HMX and HMX-based PBXs by molecular dynamics simulation

Molecular dynamics simulation was applied to study the structure and energy properties of β-HMX (β-cyclotetramethylene tetranitramine) crystal and its composite PBXs (polymer-bonded explosives) with F2311 as a polymer binder under different temperatures and F2311 concentrations. The interface interaction energy of HMX and F2311, the interaction energy EN–N between N atoms in N–NO2 trigger bond in HMX molecules, and the cohesive energy density (CED) are presented and analyzed. A meaningful finding is that there exists correlation between EN–N and the sensitivity of β-HMX and its composites, i.e. the less the EN–N is, the larger the sensitivity is. Additionally, molecular interactions are inherently disclosed by using pair correlation function (PCF) to analyze the interfacial structure between (1 0 0)HMX crystal surface and F2311 molecular chain.