Yi Jianhua, Qin Zhao, Li Haijian, Zhao Fengqi, Ma Haixia, Guo Zhaoqi
Xi'an Modern Chemistry Research Institute, Xi'an, 710065, Shaanxi, People's Republic of China.
School of Chemical Engineering/Xi'an Key Laboratory of Special Energy Materials, Northwest University, Xi'an, 710069, Shaanxi, People's Republic of China.
J Mol Model. 2022 Jul 11;28(8):216. doi: 10.1007/s00894-022-05203-x.
The study of the combustion property of newly designed propellant by means of computational simulation is an efficient pathway for assessment and could avoid exposure to hazardous chemicals. An RDX-modified triple-base solid propellant formula was proposed in this study. Reactive molecular dynamics simulations employing ReaxFF-lg force field were performed to explore the thermal decomposition property of the propellant for a variety of temperatures. The reaction kinetics of the system and major ingredients were analyzed, and the apparent decomposition activation energies were calculated. The population of decomposition intermediates and products is thoroughly investigated. HO is consumed at high temperatures indicating a water-gas reaction that could reduce carbon clusters during the combustion of solid propellant. The water-gas reaction, as well as the population of H at high temperature, points out the way of adjusting the formula of the propellant, which is adding fuel and oxidizer to improve combustion temperature and oxygen balance.
通过计算模拟研究新设计推进剂的燃烧性能是一种有效的评估途径，并且可以避免接触危险化学品。本研究提出了一种RDX改性的三基固体推进剂配方。采用ReaxFF-lg力场进行反应分子动力学模拟，以探索推进剂在不同温度下的热分解性能。分析了体系和主要成分的反应动力学，并计算了表观分解活化能。深入研究了分解中间体和产物的数量。高温下HO被消耗，表明存在水煤气反应，该反应可在固体推进剂燃烧过程中减少碳簇。水煤气反应以及高温下H的数量指出了调整推进剂配方的方向，即添加燃料和氧化剂以提高燃烧温度和氧平衡。
