Reactive molecular dynamics study of pyrolysis mechanism of aviation kerosene (RP-3)/ethanol blended fuel

Promoting clean and efficient combustion of aviation fuel is a key direction for the future development of aviation engine technology. Blending ethanol into aviation kerosene is an important strategy to enhance fuel combustion efficiency, reduce pollutant emissions, and mitigate energy consumption. This study employed the reactive force field molecular dynamics (ReaxFF MD) method to simulate and analyze the effects of different ethanol blending ratios on the pyrolysis process of RP-3. By analyzing the initial decomposition pathways of RP-3, the evolution and distribution of pyrolysis products, and the activation energy, the role of ethanol in the decomposition of RP-3 fuel was elucidated. The results show that ethanol with a low blending ratio has a certain promoting effect on the decomposition of RP-3, and this effect is restricted by the change in temperature. Moreover, ethanol can affect the initial decomposition pathway of RP-3. The OH and CH₃O radicals generated by ethanol interact with the components of RP-3, which is beneficial for improving the pyrolysis chain reaction of RP-3. The pyrolysis kinetics analysis indicates that the addition of 7 wt% and 49 wt% ethanol reduces the activation energy of RP-3, whereas the addition of other ethanol ratios increases its activation energy. This study provides a new perspective to understand the pyrolysis process of RP-3/ethanol blends and lays the foundation for the development and application of clean and efficient aviation fuels.