Influence of Pore Surface Structure and Contents on Shock-Induced Collapse and Energy Localization

BW Hamilton and TC Germann, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9887-9895 (2023).

DOI: 10.1021/acs.jpcc.3c01556

The majority of computational efforts in the shockwavedriven collapseof porosity focus on idealized pore geometries and structures. Thesegive significant insight into the physical mechanisms in play, butomit some potentially important effects of real energetic materials.To address this, we simulate pore collapse in 1,3,5-triamino-2,4,6-trinitrobenzene(TATB) for four types of pore surfaces and fillings: an idealizedcylindrical pore, a pore surface coated with polymer, a melted/amorphouspore surface, and a pore filled with gas molecules. We find that theseperturbations to the pore structure result in only minor changes tothe highly complex collapse mechanisms. However, significant differencesin hotspot temperature are observed, with peak temperatures rangingover several hundred Kelvin. The polymer-coated system has the mosteffect, lowering the hotspot temperature by 300 K, and also limitingthe manifestation of intramolecular strain energy that is known toinduce mechanochemistry.

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