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[资源] 【原创】paper-show-First-principles studies of thermal decomposition of FOX-7

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1,作者:Zhaoyang Zheng; Jingcheng Xu; Jijun Zhao (第一作者)
2,所在学校或单位(你所在单位):Dalian University of Technology
3,文章题目 :First-principles studies on the thermal decomposition behavior of FOX-7
4,期刊名  :High Pressure Research
5,年份,卷(期),起止页码 :Volume 30, Issue 2 June 2010 , pages 301 - 309
6,影响因子 : 0.850
7,文章链接 :http://www.informaworld.com/smpp ... 8957959.2010.485390
8,摘要:

The thermal decomposition behavior for the molecular crystal of 1,1-diamino-2,2-dinitroethylene (DADNE or FOX-7) at high temperature has been simulated using constant-temperature molecular dynamics and density functional theory up to 50 ps. We found that most of energy is released within the first 15 ps of the reaction. The main products are N2 and H2O molecules, and their populations generally increase with time. Some charged groups (like NO2+ and OH observed in the initial stage of decomposition may promote further reaction. High-pressure effect on the thermal decomposition behavior has also been examined by simulating FOX-7 crystals of different densities.

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http://d.namipan.com/d/2f89384ee ... 7c981b6a1a6e5c00700
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