盐酸介质中喹诺酮类衍生物缓蚀机理的分子模拟研究  

Molecular simulation of corrosion inhibition mechanism of quinolone derivatives in hydrochloric acid medium

作　　者：丁玲 陈武[1,2] 冯晓君 赖璐[1,2] 吴达 张政 Ding Ling;Chen Wu;Feng Xiaojun;Lai Lu;Wu Da;Zhang Zheng(School of Chemical and Environmental Engineering,Yangtze University,Jingzhou 434023,China;Key HSE Laboratory of PetroChina,Yangtze University,Jingzhou 434023,China;School of Water Resources and Environment,China University of Geosciences(Beijing),Beijing 100083,China;College of Petroleum Engineering,China University of Petroleum(Huadong),Qingdao 266580,China)

机构地区：[1]长江大学化学与环境工程学院,湖北荆州434023 [2]长江大学中石油HSE重点实验室,湖北荆州434023 [3]中国地质大学(北京)水资源与环境学院,北京100083 [4]中国石油大学(华东)石油工程学院,山东青岛266580

出　　处：《河南师范大学学报（自然科学版）》2024年第6期119-127,共9页Journal of Henan Normal University(Natural Science Edition)

基　　金：国家科技重大专项(2016ZX05040003);中国石油天然气集团有限公司科学研究与技术开发项目(2021DJ6606)。

摘　　要：采用密度泛函理论(DFT)和分子动力学模拟(MD)研究了3种喹诺酮类衍生物的前线轨道分布、全局反应活性和局部反应活性,并模拟其在1 mol/L盐酸溶液中与Fe(110)表面的吸附行为.结果表明,3种喹诺酮类衍生物分子的HOMO轨道在喹诺酮和哌嗪环上,而LUMO轨道在喹诺酮和羧基上,这种分布使喹诺酮类衍生物在吸附时形成多吸附中心;全局活性参数研究表明反应活性从高到低依次是:环丙沙星,诺氟沙星,左氧氟沙星.径向分布函数(RDF)表明,在平衡吸附时喹诺酮类衍生物与Fe(110)表面的距离由小到大依次为:诺氟沙星,环丙沙星,左氧氟沙星.DFT和MD模拟研究结果可以很好揭示3种喹诺酮衍生物在酸化介质中的缓蚀行为及作用机理,表明DFT和MD用于优选缓蚀剂及研究缓蚀部分机理具有一定可行性.Density functional theory(DFT)and molecular dynamics simulation(MD)were used to investigate the frontier orbital distribution,global reactivity and local reactivity of three quinolone derivatives as well as to simulate their adsorption behavior on Fe(110)surface in 1 mol/L hydrochloric acid solution.The results show that the HOMO orbitals of the three quinolone derivatives are on the quinolone and piperazine rings,while the LUMO orbitals are on the quinolone and carboxyl groups,and this distribution will allow the quinolone derivatives to form multiple adsorption centers during adsorption.The study of global activity parameters reveals that the reactivity decreases in the following order:ciprofloxacin,norfloxacin,levofloxacin.The radial distribution function(RDF)reveals that the distance between quinolone derivatives and the surface of Fe(110)during equilibrium adsorption increases in the order of norfloxacin,ciprofloxacin,levofloxacin.The simulation results of DFT and MD can well reveal the corrosion inhibition behavior and mechanism of three quinolone derivatives in acidizing media,indicating that it is feasible for DFT and MD to optimize corrosion inhibitors and study the partial mechanism of corrosion inhibition.

关 键 词：喹诺酮 缓蚀剂 密度泛函理论 分子动力学模拟 

分 类 号：TG174.4[金属学及工艺—金属表面处理]