中国石油大学学报（自然科学版）2011，Vol.35Issue(3)：148-153,162,7.DOI:10.3969/j.issn.1673-5005.2011.03.030
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 a-amino acids derivatives
摘要
Abstract
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 A＞B＞C＞D. Quantum chemistry calculation and molecular dynamics simulations show that the order of corrosion inhibition property for four inhibitors is as follows A＞B＞C＞D, which agrees well with the experimentad data.关键词
缓蚀剂/理论评价/量子化学计算/分子动力学模拟Key words
corrosion inhibitor/ theoretical evaluation/ quantum chemistry calculation/ molecular dynamics simulation分类
化学化工引用本文复制引用
胡松青,郭爱玲,陈生辉,胡建春,张军,郭文跃..α-氨基酸癸胺衍生物缓蚀性能的理论评价[J].中国石油大学学报（自然科学版）,2011,35(3):148-153,162,7.基金项目
中石化普光气田缓蚀剂技术研究专项课题(309003) （309003）
中国石油中青年创新基金项目(2008D-5006-02) （2008D-5006-02）
