Relation between the atomistic picture and continuum mechanics description of detonating solid-state explosives

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In the present work, using the molecular-dynamics approach, we examine the initiation and development of detonation, initiated by a pulse of an external force, in a 3-D solid-state explosive. It is found that, prior to the onset of the chemical reaction, the substance passes from crystalline into the liquid state. Based on a mesoscale analysis, we analyze the applicability of main conservation equations, written in their integral, most general form or in the stationary form for the entire computation domain, including the undisturbed region of the crystal, reacting zone, and detonation products, to detonating solid explosives.