Study on structure, sensitivity and mechanical properties of HMX and HMX-based PBXs with molecular dynamics simulation

Molecular dynamics simulation was applied to investigate structures, sensitivity and mechanical properties of β-HMX (β-cyclotetramethylene tetranitramine) crystal and β-HMX based PBXs (polymer-bonded explosives) with F2311 polymer binder. The NNO2 trigger bond lengths of the HMX and its PBXs were obtained under different temperatures, and discussed in terms of their relations with sensitivity. Mechanical properties were also calculated at different temperatures, based on which, their relations with the sensitivity were discussed. It finds that the maximum bond length Lmax of NNO2 trigger bond is an important structural parameter to effectively judge the sensitivity, the mechanical properties correlate well with the sensitivity, and especially, Cauchy pressure is an important mechanical parameter that can be used to effectively evaluate the sensitivity.