Molecular dynamics study of detonation

An advanced O(N) molecular dynamics (MD) computer program has been used to study the detonation of a model explosive, which simulates ammonium perchlorate (AP). The ten pair potentials and two bond-bending three-body potentials describe the cubic structure of AP accurately at or above 520 K, but the program does not include the complex reactions associated with the chemical decomposition of AP. Detonation is marked by large particle displacements and velocities, accompanied by an extremely rapid (that is, within a few fs) rise in the particle velocities and in the temperature., pressure and potential energy of the system. The calculated average velocity of all the atoms in the system at detonation exceeds 4 km/s and the pressure in the simulated system is 40-60 GPa. The MD results reported here are for 3-D geometry and were performed on PC computers.