基于 ReaxFF 反应分子动力学模拟的正十二烷醇的热裂解特性研究

Alcohol additives are one of the effective ways to improve the regenerative cooling efficiency of hydrocarbon fuels. In particular, due to its high calorific value, multi-carbon alcohols have become a potential active cooling medium, but their cracking mechanism is not yet perfect. Based on the method of reactive molecular dynamics simulation, this study explored the pyrolysis process of n-dodecane and n-dodecanol respectively, revealed the micro mechanism of reaction kinetics from the molecular scale, and analyzed the influence of temperature and other factors on the reaction rate and product distribution. The results show that the increase of temperature will greatly increase the reaction rate of pyrolysis, and the reactants tend to decompose into gas products with smaller molecular weight. Compared with n-dodecane, n-dodecanol has lower initial cracking temperature and activation energy, which shows the potential as an active cooling medium.