金属表面电场调控正癸烷裂解及沉积的分子动力学研究  

Molecular Dynamics Study of Decomposition and Deposition of n-Decane Regulated by Electric Field on Metal Surface

作　　者：周文君 陆毅 周伟星[1,2] 贾贞健[1,2] Zhou Wenjun;Lu Yi;Zhou Weixing;Jia Zhenjian(School of Energy Science and Engineering,Harbin Institute of Technology,Harbin 150000,China;Zhengzhou Research Institute,Harbin Institute of Technology,Zhengzhou 450000,China)

机构地区：[1]哈尔滨工业大学能源科学与工程学院,哈尔滨150000 [2]哈尔滨工业大学郑州研究院,郑州450000

出　　处：《燃烧科学与技术》2025年第2期120-128,共9页Journal of Combustion Science and Technology

基　　金：国家重点研发计划资助项目(2022YFE0204100);国家自然科学基金重大研究计划资助项目(91741204);国家自然科学基金资助项目(52106137).

摘　　要：航空煤油在发动机喷嘴表面的裂解结焦现象影响了发动机的运行安全,为了抑制喷嘴表面结焦,本工作提出利用金属表面电场调控替代燃料正癸烷分子在金属表面的碳沉积过程.研究工作主要利用ReaxFF分子动力学方法模拟了不同温度下带电金属表面催化裂解过程,研究发现低温裂解环境中,带电Ni金属层通过提高正癸烷分子的吸附能和抑制分子扩散,从而降低了催化裂解速率,并抑制了金属表面的碳沉积.而高温环境中,分子克服了表面电场对分子扭转和扩散运动的影响,并通过改变金属电性调控电荷转移和脱氢反应程度,进而调控正癸烷的裂解和沉积.在裂解结焦实验中,正电荷金属表面抑制了结焦的生成.本工作为抑制航空发动机碳氢燃料裂解结焦提供了新的方法和理论基础.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.

关 键 词：REAXFF 正癸烷 裂解 结焦 电场 

分 类 号：TK16[动力工程及工程热物理—热能工程]