量子化学方法研究缓蚀剂结构与耐蚀性的关系

The Study on Relation Between Inhibitors Structure and Corrosion Resistance by Quantum Chemistry

本文概述了缓蚀剂研究中使用的量子化学计算方法,讨论了酸性介质中缓蚀剂分子的结构参数,如HOMO能量、LUMO能量、电荷分布和自由价与缓蚀剂效率间的关系.对于缓蚀剂量子化学研究中的一些问题,提出了看法.

In this paper, the quantum chemistry methods used in the field of corrosion inhibition were briefly narrated. The following relations were discussed: the inhibition efficience with all sorts parameters describing the inhibitor structures, such as HOMO energy, LUMO energy, charge distribution and free value. Finally, some suggestions were given out on the problems appeared in the inhibitor study by the quantum chemistry.