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 beta-HMX (beta-cyclotetramethylene tetranitramine) crystal and its composite PBXs (polymer-bonded explosives) with F-2311 as a polymer binder under different temperatures and F-2311 concentrations. The interface interaction energy of HMX and F-2311, 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 beta-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 F-2311 molecular chain. (C) 2012 Elsevier B.V. All rights reserved.