咪唑啉缓蚀剂在Fe(001)表面吸附行为的分子动力学模拟  

Molecular Dynamics Simulation of the Adsorption Behavior of Imidazoline Corrosion Inhibitors on a Fe(001) Surface

作　　者：张军[1] 于维钊[1] 燕友果[1] 于立军[1] 任振甲[1] 

机构地区：[1]中国石油大学物理科学与技术学院,山东东营257061

出　　处：《物理化学学报》2010年第5期1385-1390,共6页Acta Physico-Chimica Sinica

基　　金：中国石油中青年创新基金(07E1021;2008D-5006-02);山东省自然科学基金(Y2006B35)资助项目~~

摘　　要：采用分子动力学模拟方法研究了5种不同烷基链长的咪唑啉类缓蚀剂在Fe(001)表面的吸附行为和成膜机制,并对其缓蚀机理进行了深入分析.研究结果表明:咪唑啉分子的极性头基会吸附在金属表面上,而烷基碳链则背离金属表面,并通过自身的扭转形变实现稳定吸附;随着烷基链长的增加,缓蚀剂与金属基体的结合强度逐渐增加,所形成缓蚀剂膜的致密性也逐渐增大;致密的缓蚀剂膜能有效地阻碍腐蚀介质向金属表面扩散,从而达到延缓金属腐蚀的目的.5种缓蚀剂缓蚀性能的理论评价结果与实验结果吻合.The adsorption behaviors of five imidazoline corrosion inhibitors with different alkyl chain lengths on a Fe（001） surface were investigated by molecular dynamics simulation method,and the inhibition mechanism was also discussed in depth.The results demonstrate that the head group of the imidazoline molecule is attached to the metal surface while the alkyl chain deviates from the metal surface.Stable corrosion inhibitor molecule absorption is achieved by self-distortion.Additionally,the combination of corrosion inhibitor and metal surface strengthens with the elongation of the alkyl chain,and the density of the corrosion inhibitor monolayer also increases.As a result,the formed dense corrosion inhibitor monolayer efficiently restrains the diffusion of the corrosive media from the liquid phase to the metal surface,which delays its corrosion.A theoretical evaluation of the corrosion inhibition performance of five corrosion inhibitors agrees well with the experimental results.

关 键 词：咪唑啉 分子动力学模拟 吸附能 缓蚀效率 缓蚀剂膜 

分 类 号：O647.31[理学—物理化学]