咪唑啉衍生物缓蚀性能的密度泛函理论和分子动力学模拟  

MOLECULAR DYNAMICS SIMULATION AND DENSITY FUNCTIONAL THEORY ON CORROSION INHIBITION OF IMIDAZOLINE DERIVATIVES

作　　者：胡松青[1] 胡建春[1] 张军[1] 石鑫[1] 郭文跃[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：《石油学报（石油加工）》2010年第2期250-256,共7页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：中国石油中青年创新基金(2008D-5006-02);中国石化普光气田缓蚀剂研究项目(309003)资助

摘　　要：采用挂片失重法测得A、B、C、D 4种咪唑啉衍生物缓蚀剂在CO2饱和的3%NaCl溶液中的缓蚀效率,并利用量子化学计算和分子动力学模拟相结合的方法对它们的缓蚀性能进行了理论分析。结果表明,咪唑啉类缓蚀剂对金属的缓蚀作用,主要是其分子中的咪唑环和极性基团起作用;发生吸附时,咪唑啉衍生物分子上的咪唑环优先吸附在金属表面,然后牵引烷基支链R平行吸附在金属上。综合量子化学和分子动力学模拟计算得出4种新型缓蚀剂的缓蚀效率从大到小依次为B、C、A、D,与实验结果相吻合。the corrosion inhibition performance of four imidazoline derivatives in CO2 saturated 3% NaCl solution was tested by mass loss experiment and the inhibition mechanism was analyzed by using quantum chemistry calculations and molecular dynamics simulations. The results indicated that the imidazole ring and the polar group in the molecule of imidazoline derivatives played the most important role in corrosion inhibition performance for metal surface. Molecular dynamics was calculated to simulate the adsorptive behavior of one inhibitor molecule on the （001） miller plane of siderite surface, which showed that the ring of imidazole and the polar group were firstly adsorbed to the metal surface, and then the alkyl chain was towed with a parallel model. So, with the help of the theoretical results, the corrosion inhibition efficiency order of the four corrosion inhibitors was found to be B, C, A and D, which accorded well with experimental results.

关 键 词：咪唑啉衍生物 量子化学计算 密度泛函理论(DFT) 分子动力学模拟 

分 类 号：TG174.42[金属学及工艺—金属表面处理]