Thermal decomposition mechanisms of energetic ionic crystal dihydrazinium 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1-diolate: An ab initio molecular dynamics study

Xiang Dong; Zhu Weihua; Xiao Heming

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Thermal decomposition mechanisms of energetic ionic crystal dihydrazinium 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1-diolate: An ab initio molecular dynamics study

机译：高能离子晶体二肼3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1-diolate的热分解机理：从头算分子动力学研究

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We investigated the initiation mechanisms and subsequent decompositions of energetic ionic crystal dihydrazinium 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1-diolate (DBTD) at pure high temperatures (3842 K and 2000 K) and at high temperatures coupled with detonation pressure (34.2 GPa) by ab initio molecular dynamics simulations. The decomposition of DBTD is triggered by the N-H bond breaking to release H radical. The initiation mechanisms are independent on both the temperature and pressure. Subsequent decompositions were very sensitive to high temperatures, and moreover, the temperature becomes the foremost factor affecting the decomposition. However, the product formation mechanisms indicate that the pressure could decelerate the decompositions. The formation mechanisms of H2O, N-2, polynitrogen fragments, heterocyclic clusters, and long chains were investigated. Our study may provide new insights into the initiation mechanisms and subsequent decomposition of ionic salt explosives at extreme conditions. (C) 2017 Elsevier Ltd. All rights reserved.

机译：我们研究了在纯高温（3842 K）下高能离子晶体二肼3,3'-dinitro-5,5'-bis-1,2,4-三唑-1,1-二醇盐（DBTD）的引发机理和随后的分解和2000 K）和高温下的起爆压力（34.2 GPa）通过从头算分子动力学模拟。 DBTD的分解是由N-H键断裂释放H自由基触发的。引发机理与温度和压力无关。随后的分解对高温非常敏感，此外，温度成为影响分解的最主要因素。然而，产物形成机理表明压力可以使分解减速。研究了H2O，N-2，多氮片段，杂环簇和长链的形成机理。我们的研究可能会为极端条件下离子盐炸药的引发机理和随后的分解提供新的见解。（C）2017 Elsevier Ltd.保留所有权利。

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《Fuel》 |2017年第15期|246-259|共14页
作者
Xiang Dong; Zhu Weihua; Xiao Heming;
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作者单位

Nanjing Univ Sci & Technol, Inst Computat Mol & Mat Sci, Nanjing 210094, Jiangsu, Peoples R China;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);
原文格式 PDF
正文语种 eng
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关键词
Ab initio molecular dynamics; Dihydrazinium 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1-diolate; Decomposition mechanisms; High temperature and pressure;

机译：从头算分子动力学;二肼3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1-diolate;分解机理;高温高压;

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Thermal decomposition mechanisms of energetic ionic crystal dihydrazinium 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1-diolate: An ab initio molecular dynamics study

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