1-(2-羟乙基)-2-烷基咪唑啉缓蚀剂在铁表面吸附的分子动力学模拟

Molecular dynamics simulation on adsorption behavior of 1-( 2-hydroxyethyl) -2-alkyl-imidazoline corrosion inhibitor at Fe surface

采用分子动力学(MD)模拟方法,分析液相条件下6种不同烷基链长的1-(2-羟乙基)-2-烷基咪唑啉缓蚀剂在Fe(001)表面的吸附。结果表明:6种缓蚀剂分子的极性头基均会吸附在铁表面,且头基中的咪唑环在铁表面上近似平行吸附,而分子的烷基碳链则背离金属表面,并以一定的倾角指向液相;随分子烷基链长的增加,缓蚀剂与铁表面的结合强度逐渐增大,同时缓蚀剂膜的致密性也逐渐增大;模拟的6种缓蚀剂分子缓蚀性能与实验结果吻合。

The adsorption behaviors of six kinds of 1-（ 2-hydroxyethyl） -2-alkyl-imidazoline corrosion inhibitors with different chain length on Fe（ 001） surface were studied in liquid conditions by molecular dynamics simulation method. The results show that all polar head groups of six corrosion inhibitors attached to the Fe surface,and the imidazoline rings were nearly paralleled to the surface. The alkyl chains located in the liquid phase and inclined toward the Fe surface with a certain angle. With the increase of the chain length,the binding stabilization of inhibitor molecules on the Fe surface gradually strengthened and the compactness of inhibitor monolayer also enhanced. The inhibition performances of six inhibitor molecules by theoretical method agree well with experimental results.