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： 《化学学报》 2010年第20期2051-2058,共8页

摘　　要： 采用量子化学计算与分子动力学模拟相结合的方法,对1-(2-氨基-硫脲乙基)-2-十五烷基咪唑啉(A)、1-(2-甲基-硫脲乙基)-2-十五烷基咪唑啉(B)、1-(2-苯基-硫脲乙基)-2-十五烷基咪唑啉(C)三种新设计的咪唑啉类缓蚀剂抑制H2S,CO2腐蚀的缓蚀性能进行了理论研究,并通过失重法和电化学极化曲线法进行了实验验证.理论计算结果表明,三种分子都具有较强的反应活性,反应活性区域集中在咪唑环和亲水支链上,其中C分子的反应活性最强;与金属表面发生吸附时,分子上的咪唑环和亲水支链上的极性官能团优先吸附,分子在Fe表面的吸附稳定性按C,A,B的顺序逐渐减弱.失重法和电化学极化曲线法实验结果显示,三种缓蚀剂在H2S,CO2共存的腐蚀介质中对Q235钢均具有良好的缓蚀作用,最高缓蚀效率都在87%以上.三种新型缓蚀剂的缓蚀效率大小顺序为:C>A>B,理论分析与实验结果相吻合. The inhibition performance of three corrosion inhibitors against H2S and CO2 corrosions,including 1-（2-amido-thioureaethyl）-2-pentadecyl-imidazoline （A）,1-（2-methyl-thioureaethyl）-2-pentadecyl-imidazoline （B）,and 1-（2-phenyl-thioureaethyl）-2-pentadecyl-imidazoline （C）,has been theoretically studied using quantum chemistry calculations and molecular dynamics simulations.The present conclusions were experimentally verified by weight loss and electrochemical polarization curves methods.Theoretical results indicated that all the three molecules display high reaction activity.The reaction activity sites mainly concentrated in the imidazole ring and heteroatoms.C bore the highest reaction activity among the three molecules.The ring imidazole and heteroatoms of the polar group on the hydrophilic chain preferentially adsorbed when the inhibitors reacted with metal surface,and the adsorption stability weaken gradually in the order of C,A,B.Experimental results of weight loss and electrochemical polarization curves showed that the three inhibitors have excellent corrosion inhibition performance in H2S and CO2 corrosion environment,to Q235 steel corrosions,and the highest inhibition efficiencies are more than 87%.With the help of the theoretical results,the efficiency order of the three inhibitors was found to be C〉A〉B,which accorded well with experimental results.

关 键 词： 咪唑啉衍生物 缓蚀剂 量子化学计算 分子动力学模拟 电化学测试

领　　域： [金属学及工艺] [金属学及工艺]