Atomistic Simulation of Orientation Dependence in Shock-Induced Initiation of Pentaerythritol Tetranitrate

TR Shan and RR Wixom and AE Mattsson and AP Thompson, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 928-936 (2013).

DOI: 10.1021/jp310473h

The dependence of the reaction initiation mechanism of pentaerythritol tetranitrate (PETN) on shock orientation and shock strength is investigated with molecular dynamics simulations using a reactive force field and the multiscale shock technique. In the simulations, a single crystal of PETN is shocked along the 110, 001, and 100 orientations with shock velocities in the range 3-10 km/s. Reactions occur with shock velocities of 6 km/s or stronger, and reactions initiate through the dissociation of nitro and nitrate groups from the PETN molecules. The most sensitive orientation is 110, while 100 is the most insensitive. For the 001 orientation, PETN decomposition via nitro group dissociation is the dominant reaction initiation mechanism, while for the 110 and 100 orientations the decomposition is via mixed nitro and nitrate group dissociation. For shock along the 001 orientation, we find that CO-NO2 bonds initially acquire more kinetic energy, facilitating nitro dissociation. For the other two orientations, C-ONO2 bonds acquire more kinetic energy, facilitating nitrate group dissociation.

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