金属表面电场调控正癸烷裂解及沉积的分子动力学研究

The cracking and coking of aviation kerosene on the surface of the engine nozzle affects the operation safety of the engine. In order to inhibit the coking on the nozzle surface，this work proposes to use the electric field on the metal surface to regulate the carbon deposition process of the alternative fuel n-decane. The research work mainly uses the ReaxFF molecular dynamics method to simulate the catalytic cracking process on the charged metal surface at different temperatures. The study found that in the low-temperature cracking environment，the charged Ni metal layer reduces the catalytic cracking rate and inhibits the carbon deposition on the metal surface by increasing the adsorption energy of n-decane molecules and inhibiting molecular diffusion. In the high-temperature environment，the molecules overcome the influence of the surface electric field on the molecular torsion and diffusion motion. The electric field regulates the charge transfer and dehydrogenation reaction degree by changing the metal electrical properties，thereby regulating the cracking and deposition of n-decane. In the cracking and coking experiment，the positively charged metal surface inhibits the formation of coke. This work provides a new method and theoretical basis for inhibiting the cracking and coking of hydrocarbon fuels in aviation engines.