Computational studies on the structure and detonation properties of nitro-substituted triazole-furazan derivatives |
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Authors: | ZHU Jia-ping JIN Shao-hu YU Yue-hai SHU Qing-hai WEI Tian-yu and CHEN Shu-sen |
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Affiliation: | 1. School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China;2. Gansu Yinguang Chemical Industry Group Limited Liability Company, Baiyin 730900, Gansu, China |
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Abstract: | Some nitro-substituted triazole-furazan derivatives are considered as potential candidates for high energy density compounds through quantum chemical treatment. Their geometric and electronic structures, band gap, thermodynamic properties and detonation properties were studied using the density functional theory at the B3LYP/6-311+G** level. The calculated energy of explosion, density, and detonation properties of model compounds were comparable to 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). The heats of formation and bond dissociation energy were also analysed to understand the nature of thermal stabilities and the trigger bond in the pyrolysis process. |
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Keywords: | triazole-furazan nitro derivatives heats of formation bond dissociation energy detonation properties |
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