Abstract
Past studies of shock initiation of detonation in explosives are based primarily on a thermohydrodynamic, continuum model. This paper attempts to explain some shock-hydrodynamic observations in terms of molecular interactions. In particular, decomposition pathways for the explosive molecule are explored theoretically. Semi-empirical, quantum-chemical calculations are employed in selecting energetically preferred paths for both unimolecular and bimolecular decomposition of the explosive molecule. As different reaction paths lead to widely different primary decomposition species their possible influence on growth of initiation-to-detonation is explored.
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