抗CO_2腐蚀咪唑啉衍生物缓蚀性能的密度泛函理论  

Density functional theory on inhibition performance of CO_2 corrosion-resistant imidazoline derivatives

作　　者：胡松青[1] 胡建春[1] 郁金华[2] 刘建成 张军[1] 石鑫[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 [2]克拉玛依职业技术学院机械工程系,新疆独山子833600 [3]华油二连分公司工程设计室,内蒙古锡林浩特026017

出　　处：《中国石油大学学报（自然科学版）》2009年第6期128-131,共4页Journal of China University of Petroleum(Edition of Natural Science)

基　　金：中石油中青年创新基金项目(2008D-5006-02及07E1021);中石化缓蚀剂研究开发专项课题(309003)

摘　　要：采用失重法测得4种咪唑啉衍生物(A～D)在CO2饱和的3%NaC l溶液中的缓蚀效率,利用量子化学密度泛函理论(DFT)中的B3LYP方法,在6-31G*基组水平上对它们的分子结构与缓蚀性能的关系进行理论研究,并使用Fuku i指数对分子的反应活性位进行分析。结果表明:咪唑啉类缓蚀剂分子与金属界面作用时,主要是咪唑环和亲水支链上的极性基团起作用;4种缓蚀剂在金属表面的吸附为化学吸附,且缓蚀效率与分子的最高占据轨道能量(EHOMO)和最低空轨道能量(ELUMO)的相关性较好。The inhibition efficiency of four imidazoline derivatives in CO2 saturated solution was measured by weight loss method and the relationship between corrosion inhibition efficiency and molecular structures was investigated at the genome level of 6-31G ＊ base sets by using the quantum chemistry density functional theory of B3LYP method. The reactivity was analyzed in terms of Fukui indices. The results show that the ring of imidazole and the polar group on the hydrophilic chain play the most important role when the corrosion inhibitors reacted with metal surface, and the adsorption is chemical adsorption. The corrosion inhibition efficiency has a good correlativity with the highest occupied molecular orbital energy and the lowest unoccupied molecular orbital energy.

关 键 词：咪唑啉衍生物 缓蚀效率 量子化学计算 密度泛函理论 

分 类 号：TG174.42[金属学及工艺—金属表面处理]