理论研究溴化-N-烷基吡啶炔丙醇类缓蚀剂的缓蚀性能

Theoretical Study on Corrosion Inhibition Performance of N-Alkyl Pyridine Propargyl Alcohol Bromide Corrosion Inhibitor

本文使用密度泛函理论和分子动力学模拟两种方法,从理论上研究了我们实验室自制的三种缓蚀剂(即m-6,m-8和m-10)对低碳钢的缓蚀性能。量子化计算结果表明,三种缓蚀剂分子具有较高的反应活性,m-10在腐蚀抑制过程中反应活性最高。分子动力学(MD)模拟表明三种缓蚀剂分子都能与铁表面相互作用,m-10在铁表面的吸附能力最强。理论计算结果表明,m-n缓蚀性能的大小为:m-10>m-8>m-6。

In this paper, two methods of density functional theory and molecular dynamics simulation are used to investigate the effects of three kinds of corrosion inhibitors （m-6, m-8 and m-10） for low carbon steel corrosion performance. The results of quantum calculation show that the three corrosion inhibitor molecules bave high reactivity, and m-10 has the highest reactivity in the process of corrosion inhibition. Molecular dynamics （MD） simulation reveals that thc three corrosion inhibitor molecules can interact with the iron surface, m-10 on the iron surface adsorption capacity of the strongest. The results of theoretical analysis show tbat the m-n corrosion inhibition pcrformance is m-10 〉 m-8 〉 m-6.