Chemical Dynamics Studies of Reactions in Energetic Materials

We have carried out a research program to investigate the chemical dynamics of unimolecular reactions in large polyatomic molecules. The purpose of the studies is an improved understanding of the fundamental behavior of highly excited, reactive molecules, with an emphasis on energetic materials. We have made some significant progress in extending theoretical chemical dynamics calculations to reactions in large molecules, as illustrated by our explicit, full-dimensional classical dynamics study of the unimolecular decomposition of RDX. Leading up to this study of RDX, we performed a long series of dynamics calculations2-30 for a variety of molecules to determine the important factors for accurately simulating processes in polyatomic molecules.