量子化学方法在缓蚀剂性能评价和机理研究中的应用  

Application of Quantum Chemistry Method in the Performance Evaluation and Mechanism Study of Corrosion Inhibitors

作　　者：张龄丹 龚敏[1] 郑兴文[1] 刘川[1] 杨俊[1] ZHANG Lingdan;GONG Min;ZHENG Xingwen;LIU Chuan;YANG Jun(Sichuan University of Science I~ Engineering, Zigong 643000, Chin)

机构地区：[1]四川理工学院,自贡643000

出　　处：《腐蚀与防护》2017年第11期829-833,839,共6页Corrosion & Protection

基　　金：四川理工研究生创新基金(y2015006);四川省科技厅应用基础研究项目(2014JY0007)

摘　　要：近年来,量子化学方法在缓蚀剂分子结构和缓蚀机理研究中得到了广泛应用。简要介绍了密度泛函理论、从头算法和半经验算法这三种基本量子化学计算方法,概述了量子化学方法在有机缓蚀剂研究中的应用现状,并对其在该领域的发展前景进行了展望。In recent years,quantum chemistry is widely used in the studies of molecular structure and inhibition mechanism of inhibitors.Three basic quantum chemical calculation methods are introduced in this paper,including density functional theory,ab initio and semi-empirical methods.The application status of quantum chemistry methods in the study of organic corrosion inhibitor is summarized,and its development prospects in this field are discussed.

关 键 词：量子化学方法 缓蚀剂 量化参数 缓蚀机理 

分 类 号：TG174[金属学及工艺—金属表面处理]