Shock-induced Reactions in Pentaerythritol Tetranitrate Studied by Molecular Dynamics Simulation

Molecular dynamics simulations were performed using the reactive force field, ReaxFF, as implemented in the General Reactive Atomistic Simulation Program code for systems consisting of a single crystal of PETN with not fewer than 237000 atoms. The crystals were shocked along the [100] direction using two different piston velocities. The resulting chemical reactions were tracked in an attempt to elucidate short-time initiation mechanisms. Here, we present the primary, secondary, and intermediate products as a function of time and position behind the shock front.