含硫化合物极压作用的分子模拟  

Molecular Simulation of the Extreme Pressure Effect of Sulfur-Containing Compounds

作　　者：李义雅[1] 赵毅[1] 苏朔[1] 龙军[1] 段庆华[1] LI Yiya;ZHAO Yi;SU Shuo;LONG Jun;DUAN Qinghua(Research Institute of Petroleum Processing,SINOPEC,Beijing 100083,China)

机构地区：[1]中国石化石油化工科学研究院,北京100083

出　　处：《石油学报（石油加工）》2022年第6期1357-1366,共10页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：中国石油化工股份有限公司技术开发项目(120060-3)基金资助。

摘　　要：采用量子化学方法,以二烷基二硫化物为模型化合物,分析了二乙基二硫化物与Fe(110)表面的化学反应历程。结果表明:当工况较温和时,二乙基二硫化物更容易先与Fe表面发生不可逆的化学吸附,以吸附/反应历程为主;当工况较苛刻时,C—S键、S—S键较易断裂,活性硫很容易与Fe表面反应,以分解/反应历程为主。FeS膜内部主要是化学键合作用,其键合能很大,能够在高温下存在于Fe表面;同时FeS膜内原子间的键合能比Fe原子间的低,表面的剪切运动主要克服键合能相对较弱的Fe和S原子间作用,而非键合能很强的Fe和Fe原子间作用,一定的剪切作用使表面可以做相对运动,从而避免了Fe金属表面的卡咬,发挥抗烧结作用。The chemical reaction process of diethyldisulfide with Fe(110)surface was analyzed by quantum chemistry using dialkyl disulfide as model compound.The results show that in mild conditions,it is easier for diethyldisulfide to have irreversible chemisorption with Fe surface first,which is dominated by adsorption/reaction process;in severe conditions,the C—S bond and S—S bond are more easily to break,and active sulfur is easy to react with Fe surface,which is dominated by decomposition/reaction process.FeS films consist mainly of chemical bonding with very strong bonding energy,so that the films can exist on the Fe surface at high temperature.Meanwhile,the bonding energy among atoms inside FeS films is lower than that among Fe atoms,the shearing motion of the surfaces can mainly overcome the interaction among Fe and S atoms with relatively weak bonding energy,rather than the strong interaction between Fe and Fe atoms,and certain shearing action can enable the surface to move relatively,so as to avoid seizure on the Fe surface and play a role in anti-sintering.

关 键 词：含硫化合物 极压剂 量子化学 抗烧结作用 

分 类 号：TE626[石油与天然气工程—油气加工工程]