Applications of Molecular Dynamics to the Study of Shock-Induced Chemistry.

摘要

The goal of this program is to develop and apply molecular dynamics techniques to problems in shock-induced chemistry in reactive and non-reactive materials. The three major thrusts of the work proposed are: (1) To develop phenomenological submodels of molecular interactions that can be used in full molecular dynamics calculations. In particular, to develop models which include known quantum mechanical properties of atoms and molecules; (2) To develop a model for doing many particle interactions on a vector computer; and (3) To apply the resulting numerical models to problems of shocks in condensed phase materials.