Thermal decomposition mechanisms of the energetic benzotrifuroxan:1,3,3‐trinitroazetidine cocrystal using ab initio molecular dynamics simulations,Journal of the Chinese Chemical Society

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Thermal decomposition mechanisms of the energetic benzotrifuroxan:1,3,3‐trinitroazetidine cocrystal using ab initio molecular dynamics simulations
Journal of the Chinese Chemical Society ( IF 1.6 ) Pub Date : 2019-07-17 , DOI: 10.1002/jccs.201900169
Huimin Xie ₁ , Weihua Zhu ₁

Affiliation

Ab initio molecular dynamics simulations were performed to investigate the thermal decomposition mechanisms of the energetic benzotrifuroxan (BTF):1,3,3‐trinitroazetidine (TNAZ) cocrystal at high temperature. It is found that there are four initial reaction mechanisms involved in the decomposition of the cocrystal. Subsequent decomposition channels can be divided into three types: BTF‐chain isomerization, C─NO₂ bond homolysis, and ring opening. After that, one main path is that long chains decomposed into small radicals gradually after the ring opening. The other is that a new ring was formed after the ring opening and then it will break by degrees. Releasing of the H radicals and oxygen‐containing groups plays an important role in the whole decomposition process. We also studied the release mechanisms of nitrogen gas and carbon dioxide in the later decomposition stage. Our study may provide new insights into the initiation mechanisms and subsequent decomposition of cocrystal explosives at high temperature.

中文翻译：

从头算分子动力学模拟高能苯并三呋喃：1,3,3-三硝基氮杂环丁烷共晶体的热分解机理

从头开始进行分子动力学模拟，以研究高能苯并三呋喃（BTF）：1,3,3-三硝基氮杂环丁烷（TNAZ）共晶在高温下的热分解机理。发现共晶的分解涉及四个初始反应机理。随后的分解信道可分为三种类型：BTF链异构化，C─NO ₂键均质，开环。此后，一条主要路径是，长链在开环后逐渐分解为小自由基。另一个是在开环后形成了一个新的环，然后它会逐渐断裂。H自由基和含氧基团的释放在整个分解过程中起着重要作用。我们还研究了分解后期氮气和二氧化碳的释放机理。我们的研究可能会为共晶炸药在高温下的起爆机理和随后的分解提供新的见解。

更新日期：2020-02-14

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