Computational assessment of several hydrogen-free high energy compounds
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- 作者：Bisheng Tana ; tanbs_my@caep.cn" class="auth_mail" title="E-mail the corresponding author ; Ming Huanga ; Xinping Longb ; ; Jinshan Lia ; Guijuan Fana
- 关键词：Isomerization ; Bond-separation energy ; Molecular electrostatic potentials ; Thermodynamic property ; Detonation performance
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：63
- 期：Complete
- 页码：85-90
- 全文大小：729 K
文摘
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Five novel high energy isomers of TTTO were provided.
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Bond-separation energies were calculated to compare the molecular stability.
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The detonation performances of these high energy isomers were predicted.
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The thermodynamic and phase transition properties were predicted.
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The isomers with better detonation properties or better stability were studied.