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Study of the thermal decomposition mechanism of FOX-7 by molecular dynamics simulation and online photoionization mass spectrometry

机译：分子动力学模拟和在线光离子谱法测定Fox-7的热分解机理研究

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The thermal decomposition mechanism of energetic materials is important for analyzing the combustion mechanisms of propellants and evaluating the safety of propellants during transport and storage. 1,1-Diamino-2,2-dinitroethylene (FOX-7) is an important insensitive energetic material that can be used as an oxidizer in propellants. However, the initial decomposition mechanism of FOX-7 is not clear to date. The ReaxFF molecular dynamics method is widely used in the investigation of the thermal decomposition mechanisms of energetic materials. Meanwhile, the combination of thermogravimetry with online photoionization time-of-flight mass spectrometry (TG-PI-TOF-MS) and online single-photon ionization time-of-flight mass spectrometry (SPI-TOF-MS) can reveal the decomposition products, which may be integrated with the results of the simulation. In this study, the primary thermal decomposition mechanism of 1,1-diamino-2,2-dinitroethylene (FOX-7) was studied by the ReaxFF molecular dynamics simulations and online photoionization mass spectrometry. The results of the molecular dynamics simulations showed that the primary decomposition step of FOX-7 is C–NO _(2) cleavage; after this, CO formation occurs via a three-membered ring transition state, followed by NO elimination. The remaining structure loses NH _(2) and H, resulting in the formation of the NHCCO structure, which finally breaks down into HNC and CO. NH _(2) reacts with an H atom to produce NH _(3) . A reversible intramolecular hydrogen transfer was also observed at 2500 K; however, it failed to dominate the decomposition reaction. During the decomposition of FOX-7, the major products are N _(2) , NH _(3) , CO _(2) , and H _(2) N _(2) and the minor products are H _(2) O, HN _(2) , and H _(2) . The TG-PI-TOF-MS spectrum shows three signals, i.e. , m / z = 18, 28, and 30, which can be assigned to H _(2) O, CO, and NO, respectively. Moreover, four signals at m / z = 72.72, 55.81, 45.79, and 29.88 corresponding to the products (NH _(2) ) _(2) CCO, (NH _(2) )CCO, NO _(2) , and NO have been obtained in the SPI-TOF-MS spectrum. The experimental data obtained via online photoionization mass spectrometry further validated the results of the molecular dynamics simulations.
机译：能量材料的热分解机理对于分析推进剂的燃烧机制并在运输和储存过程中评价推进剂的安全性是重要的。 1,1-二氨基-2,2-二硝基丙烯（Fox-7）是一种重要的不敏感能量材料，可用作推进剂中的氧化剂。然而，Fox-7的初始分解机制不明确于迄今为止。 Reaxff分子动力学方法广泛用于调查能量材料的热分解机制。同时，具有在线光离移飞行时间的热量谱（TG-PI-TOF-MS）和在线单光子电离飞行时间质谱（SPI-TOF-MS）的热重试验的组合可以揭示分解产物，这可以与模拟结果集成。在该研究中，通过Reaxff分子动力学模拟和在线光离移质谱法研究了1,1-二氨基-2,2-二硝基丙烯（Fox-7）的主要热分解机制。分子动力学模拟的结果表明Fox-7的主要分解步骤是C-NO _（2）切割;在此之后，通过三元环转换状态发生CO形成，然后不消除。剩余的结构失去了NH _（2）和H，导致NHCCO结构的形成，最终将其分解成HNC和CO.NH _（2）与H原子反应以产生NH _（3）。在2500 k下也观察到可逆分子内氢转移;但是，它未能统治分解反应。在福克斯-7的分解过程中，主要产品是n _（2），nh _（3），co _（2），H _（2）n _（2）和次要产品是h _（2 ）O，HN _（2）和H _（2）。 TG-PI-TOF-MS光谱示出了三个信号，即M / Z = 18,28和30，其分别可以分配给H _（2）O，CO，CO和NO。此外，对应于产品的M / Z = 72.72,55.81,45.79和29.88的四个信号（NH _（2））_（2）CCO，（NH _（2））CCO，NO _（2），和在SPI-TOF-MS光谱中没有获得。通过在线光离移质谱法获得的实验数据进一步验证了分子动力学模拟的结果。

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