采用量子化学和分子动力学计算方法可以得到表征缓蚀剂分子结构的一系列结构参数,并通过分析体系的结合能与对关联函数,可从微观上探讨其缓蚀机理,进而为设计及合成新型高效缓蚀剂提供有力的理论指导。并讨论了氨基酸缓蚀剂发展趋势。 A series of structural parameters that characterize the molecular structure of the corrosion inhibitor can be obtained by quantum chemistry and molecular dynamics calculations. By analyzing the binding energy and the correlation function of the system, the corrosion inhibition mechanism can be discussed microscopically, and then the design and synthesis New and efficient corrosion inhibitors provide a powerful theoretical guidance. The development trend of amino acid corrosion inhibitor is also discussed.