利用分子动力学（MD）方法分别研究了5种苯并咪唑类化合物：苯并咪唑（BIM），2-丙基苯并咪唑（2-PBIM），2-戊基苯并咪唑（2-ABIM），2-己基苯并咪唑（2-HBIM）以及2-对氯苄基苯并咪唑（2-C1-BBIM）在铁表面的吸附行为。同时利用腐蚀失重法、极化曲线等方法测试缓蚀效率。结果表明，计算得出的5种缓蚀剂吸附能大小排序为：BIM％2-PBIM％2-ABIM％2-HBIM％2-C1-BBIM，与失重法得出的缓蚀效率排序-致。径向分布函数分析表明，5种缓蚀剂都能与铁表面形成化学吸附。
The adsorption behavior of five corrosion inhibitors including benzimidazole, 2-propyl benzimidazole, 2-amyl benzimidazole, 2-hexyl benzimidazole and 2-chloro-benzyl benzimidazole on Fe surface was studied by using molecular dynamics（MD） method. The inhibition efficiency of the five corrosion inhibitors was measured by weight loss method and polarization curve testing. The results show that the order of the adsorption energy of five corrosion inhibitors calculated by the molecular dynamics method is benzimidazole 〈 2-propyl benzimidazole % 2-amyl benzimidazole〈2-hexyl benzimidazole〈2-chloro-benzyl benzimidazole, which is in good accordance with the inhibition efficiency obtained by weight loss method. Radial distribution function of the five adsorbing systems was analyzed and it is found that the five corrosion inhibitors can all establish chemical adsorption with Fe surface.
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