Wei Zheng, Xue Yang, Fu-Sheng Liu, Zheng-Tang Liu, Qi-Jun Liu
{"title":"The initial reaction mechanism of FOX-7 under high temperature and high pressure","authors":"Wei Zheng, Xue Yang, Fu-Sheng Liu, Zheng-Tang Liu, Qi-Jun Liu","doi":"10.1080/07370652.2023.2278538","DOIUrl":null,"url":null,"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].","PeriodicalId":15754,"journal":{"name":"Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":1.7000,"publicationDate":"2023-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Energetic Materials","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1080/07370652.2023.2278538","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, APPLIED","Score":null,"Total":0}
引用次数: 0
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].
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.