Molecular Dynamics Simulation of Detonation.
The chemistry which occurs in an explosive material when an impinging shock wave initiates detonation is difficult to follow experimentally for two reasons: the time scale involved is very short, and the destructive nature of the detonation tends to destroy any nearby monitoring equipment. However, knowledge of the details of the onset of detonation would be valuable in understanding the nature of the process and ultimately in designing better explosives.

Computer simulation of molecular motion in solid model systems is used to investigate the onset of detonation. The goal is to incorporate realistic bond-breaking and bond-forming processes so that the simulation can successfully model chemical effects in detonation, such as the role of impurities, voids, molecular orientation, and exothermicity, on the speed and stability of detonation wave propagation.

A student who wishes to become involved in this research should have a good background in physics and physical chemistry, and an interest in programming and/or computer graphics.