Abstract
We use the recently developed reactive force field ReaxFF with molecular dynamics (MD) to study the role of voids on the initial chemical events in the high‐energy material RDX under shock loading. We find that for strong shocks (particles velocity of 3 km/s) very small gaps (2 nm) lead to important over‐heating (∼ 1000 K). This over‐heating facilitates chemical reactions and leads to a larger production of small molecules (such as NO2, NO, OH) than in perfect crystals shocked with the same strength. The chemical reactions occur after the void has collapsed and the ejected material re‐compressed rather than when hot molecules are ejected out of the downstream surface.
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