• Title/Summary/Keyword: Nitrogen-rich energetic materials

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Computational Study of Energetic Salts Based on the Combination of Nitrogen-rich Heterocycles (질소가 풍부한 헤테로 고리화합물에 기초한 에너지 염의 고에너지 물질 성능에 대한 이론 연구)

  • Woo, Je-Hun;Seo, Hyun-Il;Kim, SeungJoon
    • Journal of the Korean Chemical Society
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    • v.66 no.3
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    • pp.185-193
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    • 2022

  • 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).

  • https://doi.org/10.5012/jkcs.2022.66.3.185 인용 PDF KSCI HTML