Solid propellants: A first‐principles study of nitrous oxide generation from A3
Solid propellants: A first‐principles study of nitrous oxide generation from A3
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DOI：
10.1002/prep.202300103
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发表时间：
2023-08
期刊：
影响因子：
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通讯作者：
Lan Shen;Zihao Yao;Shengwei Deng;Shibin Wang;Chengli Mao;Jianguo Wang
中科院分区：
文献类型：
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作者：
Lan Shen;Zihao Yao;Shengwei Deng;Shibin Wang;Chengli Mao;Jianguo Wang
采用密度泛函理论（DFT）计算并研究了增塑剂A3（BDNPF：BDNPA=1：1）生成一氧化二氮的四个反应方程的反应机理。为每个方程找到最优路径，最后找到最优总路径。同时，A3降解生成HONO。通过从头算分子动力学模拟（AIMD）评估稳定性，并分析电子结构以确定活性位点。 A3的分解加速了固体火箭推进剂的老化。因此，可以通过多种理论方法揭示A3生成一氧化二氮的机理，对于后续减缓固体推进剂的老化具有重要意义。
Density functional theory (DFT) is used to calculate and study the reaction mechanism of the four equations of nitrous oxide generation from plasticizer A3 (BDNPF: BDNPA=1 : 1). The optimal pathway is found for each equation, and finally, an optimal total pathway is found. At the same time, HONO is generated from A3 degradation. The stability is evaluated through ab‐initio molecular dynamics simulation (AIMD), and the electronic structure is analyzed to determine the active sites. The decomposition of A3 accelerates the aging of solid rocket propellant. Therefore, the mechanism of nitrous oxide generation from A3 can be revealed through various theoretical methods, which is of great significance for the subsequent slowing down of the aging of solid propellant.