α-氨基酸癸胺衍生物缓蚀性能的理论评价  

Theoretical evaluation of corrosion inhibition performance of decylamides of α-amino acids derivatives

作　　者：胡松青[1] 郭爱玲[1] 陈生辉[1] 胡建春[1] 张军[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：《中国石油大学学报（自然科学版）》2011年第3期148-153,162,共7页Journal of China University of Petroleum(Edition of Natural Science)

基　　金：中石化普光气田缓蚀剂技术研究专项课题(309003);中国石油中青年创新基金项目(2008D-5006-02)

摘　　要：采用量子化学计算和分子动力学模拟相结合的方法,在液相条件下对2-氨基-N-癸烷-3-(4-羟基苯基)丙酸(A)、2-氨基-N-癸烷-乙酰胺(B)、2-氨基-N-癸烷-丙酸(C)和2-氨基-N-癸烷-3-甲基-丁酰胺(D)4种缓蚀剂分子抑制盐酸对低碳钢腐蚀的性能进行理论分析,考察其前线轨道能量、全局反应活性参数、Fukui指数、重原子对前线轨道的贡献,计算缓蚀剂分子与金属Fe(001)表面的吸附能。结果表明:缓蚀剂分子A具有最强的反应活性;缓蚀剂分子B拥有较高的局部反应活性,C次之,D最小;缓蚀剂分子与金属表面的结合力由强到弱依序为A、B、C、D;4种缓蚀剂分子的缓蚀性能由高到低依次为A、B、C、D,缓蚀性能与实验数据相吻合。The corrosion inhibition performances of four corrosion inhibitors in HCl on mild steel,including 2-amino-N-decyl-3-（4-hydroxyphenyl） propionamid（A）,2-amino-N-decylacetamide（B）,2-amino-N-decylpropionamide（C） and 2-amino-N-decyl-3-methylbutyramide（D）,were theoretically evaluated using quantum chemistry calculations and molecular dynamics simulations.Frontier orbital theory and global activity,Fukui indices and the contributions of heavy atoms to frontier orbital were studied.Adsorption energy of corrosion inhibitors on Fe（001） surface was calculated.The results indicate that inhibitor A shows the highest reaction activity among the four molecules.The inhibitor B displays higher local reaction activity,followed by C and D minimum.The order of bonding energy between corrosion inhibitors and metal surface is defined as ABCD.Quantum chemistry calculation and molecular dynamics simulations show that the order of corrosion inhibition property for four inhibitors is as follows ABCD,which agrees well with the experimental data.

关 键 词：缓蚀剂 理论评价 量子化学计算 分子动力学模拟 

分 类 号：O647[理学—物理化学] TG174.42[理学—化学]