Guo Yi, Tian Gan, Chang Xinlong, Tang Zhanmei, Huang Zhiyong, Liu Dejun, Yang Xinzhi
School of Missile Engineering, Rocket Force University of Engineering, Xi'an 710025, China.
Beijing Institute of Aerospace Testing Technology, Beijing 100074, China.
ACS Omega. 2024 Apr 15;9(17):18893-18900. doi: 10.1021/acsomega.3c08695. eCollection 2024 Apr 30.
During long-term storage of the liquid propellant NO, it absorbs HO to form the NO(HO) system, and this in turn generates HNO, HNO, and other substances in the storage tank because of corrosion, which seriously affects the performance of weaponry. In this work, we carried out computational simulations of NO with different masses of water based on ReaxFF, analyzed the reaction intermediates and products, and investigated the mechanism of the reaction of NO with HO and of NO(HO). The results show that the reaction product ω(HNO+HNO) undergoes a rapid growth in the early stage of the reaction and then tends toward dynamic equilibrium; the potential energy of the system decreases with the increase of ω(HO), the reaction rate increases, and the rate of decomposition of HNO to form HNO increases. When ω(HO) is 0.2 or 1.0%, the intermediate products are NOHO or NO(HO), respectively, and the reaction proceeds along two paths; when ω(HO) ≥ 2.0%, NO(HO) appears as the intermediate product, HNO and HNO are directly produced in one step, and a stable current loop can be formed within the whole system.
在液体推进剂一氧化氮（NO）的长期储存过程中，它会吸收水（HO）形成NO(HO)体系，并且由于腐蚀作用，这反过来会在储存罐中产生亚硝酸（HNO）、硝酸（HNO）等物质，严重影响武器装备的性能。在这项工作中，我们基于反应分子动力学（ReaxFF）对不同含水量的NO进行了计算模拟，分析了反应中间体和产物，并研究了NO与HO以及NO(HO)的反应机理。结果表明，反应产物ω(HNO + HNO)在反应初期迅速增长，然后趋于动态平衡；体系的势能随ω(HO)的增加而降低，反应速率增大，且HNO分解生成HNO的速率增加。当ω(HO)为0.2%或1.0%时，中间产物分别为NOHO或NO(HO)，反应沿两条路径进行；当ω(HO)≥2.0%时，NO(HO)作为中间产物出现，HNO和HNO直接一步生成，并且在整个体系内可形成稳定的电流回路。
