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KMID : 1059520220660030185
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Journal of the Korean Chemical Society
2022 Volume.66 No. 3 p.185 ~ p.193
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Computational Study of Energetic Salts Based on the Combination of Nitrogen-rich Heterocycles
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Woo Je-Hun
Seo Hyun-Il
Kim Seung-Joon
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Abstract
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The theoretical investigation has been performed to predict thermodynamic stability, density, detonation velocity, and detonation pressure of energetic salts produced by pairing of nitrogen-rich anions (tetrazine, oxadiazole etc.) and cations (NH3OH+, NH2NH3+, CH9N6+, C2H6N5+). All possible geometries and the binding energy for the trigger bond of energetic salts have been optimized at the B3LYP/cc-pVDZ level of theory. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the G2MP2 level of theory. The predicted results reveal that the energetic salts including small sized NH3OH+(1) and NH2NH3+(2) cations increase detonation property. And also the energetic salts including more amino group (-NH2) such as CH9N6+(3) cation increase thermodynamic stability. These results provide basic information for the development the high energy density materials (HEDMs).
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KEYWORD
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High energy density material (HEDM), DFT, Nitrogen-rich heterocycles
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