Molecular-dynamics simulations of shock-induced detonations in solids

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Abstract
We present an approach to investigating the propagation of shock-induced detonations in three-dimensional energetic crystals based on a model separating intramolecular and intermolecular motions and new algorithms for tracking particles (the monotonic Lagrangian grid algorithm) and for maintaining constraints among particles (the adaptive constraint algorithm). Separating motions on vastly different time scales allows greater computational efficiency and greater flexibility for modeling the chemical processes. The physical model consists of a three-dimensional lattice in which the intermolecular interactions are given by Lennard-Jones potentials and, under the right conditions, the intramolecular bonds may dissociate and release energy. Calculations of detonations propagating through an explosive show the effects of lattice geometry, energy transfer, and delay time for molecular dissociation.