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Published online by Cambridge University Press: 15 February 2011
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 decompoce the complex reaction dynamics into coupled sequences of fewatom 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.
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