Molecular Simulation of the Influence of Interface Faceting on the Shock Sensitivity of a Model Plastic Bonded Explosive

YF Shi and DW Brenner, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 14898-14904 (2008).

DOI: 10.1021/jp805690w

Molecular dynamics simulations are used to model the shock loading of an interface with various degrees of nanometer scale faceting between an inert binder and an energetic crystal. The facets create regions of local compression that induce exothermic reaction that leads to local hotspots and an increased shock sensitivity to detonation. Two mechanisms for compression and hotspot formation are identified that depend on the shock impedance mismatch between the binder and energetic crystal, namely shock focusing and local compression of the facets. These results provide a possible explanation for why spherical RDX crystals in cast polymer-bonded explosives appear less shock sensitive than RDX with more faceted morphologies.

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