Computer simulation of molecular response at a shock front

Molecular dynamics simulations of the response of small molecules at a shock front are presented. The simulations are performed in the reference frame of the shock and the results provide a unique insight into the sequence of states through which the material transforms during shock loading. The calculated up-pumping time (time for the translational and vibrational kinetic energy to equilibrate) for small molecules is quite fast, a few picoseconds for butane and about 10 ps for nitromethane. This is somewhat faster than the 100 ps suggested by a recent experiment.