Tight binding multi-scale simulations of detonating energetic materials

We present density-functional tight-binding (DFTB) molecular dynamics simulations of shock and detonation waves propagating through a series of explosives ranging from insensitive TATB to sensitive hydrogen azide and identify key differences in behavior. The simulations are performed using the Multi-Scale Shock Method (MSST) which we have extended to maintain thermodynamic equilibrium between electrons and ions to correctly treat electronic heat capacity.