Quantum dynamical studies of the decomposition of energetic materials

We present a theoretical approach aimed at elucidating the microscopic dynamics of energetic materials fragmentation. Two interdependent components are combined to bridge the atomic and bulk realms. A hierarchy of quantal multiple-scattering expansions is first introduced to decompose the complex reaction dynamics into coupled sequences of few-atom interactions, each of which is more amenable to calculation. This microscopic component is complemented by a continuum-mechanical process to account for energy flow into the as yet unreacted bulk material. Such a dual approach allows for quantum-mechanical treatment of coupled atomic-bulk dynamics in a self-consistent way that incorporates large thermal gradients. The analysis, in terms of coupled few-atom interactions, also yields additional insight into the various pathways for reactivity and energy transfer.