作　　者： ; ; ; ; ; ;

机构地区： 中国石油大学华东物理科学与技术学院

出　　处： 《中国石油大学学报（自然科学版）》 2009年第4期141-144,149,共5页

摘　　要： 采用分子动力学模拟和分子力学的方法,研究5种不同烷基链长的1-(2-氨乙基)-2-烷基-咪唑啉缓蚀剂在Fe-CO3表面的自组装成膜机制,并对其抑制CO2对碳钢腐蚀的缓蚀性能进行理论评价。单分子吸附能、膜的内聚能、吸附角和链间距的计算数据表明:缓蚀剂膜的稳定性以及膜与金属基体的结合强度随链长的增加而增大;当正构烷基碳链长度大于13时,缓蚀剂可在金属表面形成一层高覆盖度、致密的疏水膜,能有效阻碍溶液中的腐蚀介质向金属表面扩散,从而达到阻碍或延缓腐蚀的目的;5种缓蚀剂缓蚀效率的理论评价结果与实验结果完全吻合。 The forming mechanism of self-assembly membrane （SAM） of five kinds of 1- （2-aminoethyl） -2-alkyl-imidazolin inhibitors with different alkyl chain lengths was studied by molecular dynamics modeling and molecular mechanics method. The inhibition performance for carbon steel against CO2 corrosion was evaluated theoretically. The calculation results of single molecular adsorption energies, membrane cohesive energies, adsorption angles and inter-chain distances indicate that the sta- bility of inhibitor membrane and binding strength between the membrane and metal substrate increase with the growth of alkyl chain. And when the carbon number of n-alkyl is more than 13, the inhibitor molecules could form a dense and high coverage hydrophobic membrane to prevent corrosion media in solutions diffusing to the metal surface in order to avoid or delay metal corrosion. The theoretical evaluation results of inhibition efficiencies of the five kinds of inhibitors agree well with results of corrosion experiments.

关 键 词： 咪唑啉缓蚀剂 腐蚀 自组装膜 分子动力学模拟 分子力学

领　　域： [金属学及工艺] [金属学及工艺]