Reactive molecular dynamics simulations of shocked PETN

We have performed molecular dynamics simulations of PETN crystals subjected to shock along the [100] direction. Using the reactive forcefield, ReaxFF, and the molecular dynamics code, GRASP, allows us to track the chemical reactions that occur as both a function of time and position. By simulating larger systems, we can observe the formation of both primary and secondary products to make comparisons with experiments. Composition profiles of these products will be shown along with profiles of stress, temperature, and potential energy.