The initial reaction mechanism of FOX-7 under high temperature and high pressure

IF 1.7 3区 材料科学 Q3 CHEMISTRY, APPLIED Journal of Energetic Materials Pub Date : 2023-11-11 DOI:10.1080/07370652.2023.2278538
Wei Zheng, Xue Yang, Fu-Sheng Liu, Zheng-Tang Liu, Qi-Jun Liu
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Abstract

ABSTRACTIn recent years, FOX-7 has attracted great interest due to its excellent performance. The initial decomposition mechanism of FOX-7 (ε phase) at high temperature and pressure is simulated by ab initio molecular dynamics. We mainly studied the initial reaction of FOX-7 under extreme conditions of 10 GPa and 700-3000 K. When the pressure is constant, FOX-7 shows different decomposition mechanisms as the temperature increases. At lower temperatures, hydrogen is transferred first. As the temperature increases, the transfer of hydrogen and the breakage of the C-NO2 bond leading to the generation of acid are the main initial decomposition pathways. The energy barrier for hydrogen transfer is lower than that of C-NO2 bond breaking, which was confirmed by a single-molecule transition state search. Thus, the correctness of the decomposition mechanism obtained by molecular dynamics is proved. Different from previous studies, this paper considers both temperature and higher pressure, providing a reference for the initial reaction mechanism of FOX-7 under extreme conditions.KEYWORDS: Ab initio molecular dynamicsFOX-7initial decomposition mechanism AcknowledgmentsThis work was supported by the National Natural Science Foundation of China (Grant No. 12072299).Disclosure statementNo potential conflict of interest was reported by the author(s).Data availability statementThe data that support the findings of this study are available from the corresponding author upon reasonable request and available within the article.Additional informationFundingThe work was supported by the National Natural Science Foundation of China [12072299].
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FOX-7在高温高压下的初始反应机理
摘要近年来,FOX-7因其优异的性能引起了人们的极大兴趣。采用从头算分子动力学方法模拟了FOX-7 (ε相)在高温高压下的初始分解机理。我们主要研究了FOX-7在10 GPa和700-3000 K的极端条件下的初始反应。当压力一定时,FOX-7随着温度的升高呈现出不同的分解机制。在较低的温度下,氢首先被转移。随着温度的升高,氢的转移和C-NO2键的断裂导致酸的生成是主要的初始分解途径。氢转移的能垒低于C-NO2键断裂的能垒,这一点通过单分子跃态搜索得到了证实。从而证明了分子动力学所得分解机理的正确性。与以往研究不同的是,本文同时考虑了温度和高压,为FOX-7在极端条件下的初始反应机理提供了参考。关键词:从头计算分子动力学fox -7初始分解机制披露声明作者未报告潜在的利益冲突。数据可用性声明支持本研究结果的数据可根据通讯作者的合理要求从文章中获取。本研究得到国家自然科学基金资助[12072299]。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Energetic Materials
Journal of Energetic Materials 工程技术-材料科学:综合
CiteScore
5.70
自引率
4.80%
发文量
34
审稿时长
1.8 months
期刊介绍: The Journal of Energetic Materials fills the need for an international forum of scientific and technical interchange in the disciplines of explosives, propellants, and pyrotechnics. It is a refereed publication which is published quarterly. Molecular orbital calculations, synthetic and analytical chemistry, formulation, ignition and detonation properties, thermal decomposition, hazards testing, biotechnology, and toxicological and environmental aspects of energetic materials production are appropriate subjects for articles submitted to the Journal.
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