盐酸介质中喹诺酮类衍生物缓蚀机理的分子模拟研究
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摘要：
采用密度泛丽理论(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1mol/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;全局活性參数研究表明反应活性从高到低依次是:环丙沙星,诺沙星,左氣氟沙星.径向分布雨数(RDF)表明,在平衡吸附时喹诺酮类行生物与 Fe(110)表面的距离由小到大依次为:诺氟沙星,环丙沙星,左氧氣沙星，DFT和 MD模拟研究结果可以很好揭示3种峰诺酮行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 funetional theory( DF'T) and moleeular dynamies simulation(MD) were used to investigate the frontier orbital distribution, global reactivity and loeal reactivity of three quinolone derivatives as well as to simulate their adsorption be-havior on Fe(110) surface in 1 mol/l, hydrochloric acid solution, The results show that the HOMO orbitals of the three quin-olone 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, norlloxacin, levolloxacin.The radial distribution funetion(RDF) reveals that the distance between quinolone derivatives and the surface of Fe(110)during equilibrium adsorption inereases in the order of norloxacin, ciproloxacin, 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 DF'T and MD to optimize corrosion inhibitors and study the partial mechanism of corrosion inhibition.
作者：
丁玲，陈武，冯晓君，赖璐，吴达，张政
DingLing，Chen Wu Feng Xiaojun，Lai Lu，Wu Da，Zhang Zheng
机构地区：
长江大学化学与环境工程学院；长江大学中石油HSE重点实验室；中国地质大学(北京)水资源与环境学院；中国石油大学(华东)石油工程学院
引用本文：
丁玲，陈武，冯晓君等，盐酸介质中喹诺酮类行生物缓蚀机理的分子模拟研究[]].betway官方app 学报(自然科学版),2024,52(6):119-127.
(Ding Ling,Chen Wu, Feng &iaojun,et al.Molecular simulation of corrosion inhibi.tion mechanism of quinolone derivatives in hydrochloric acid medium[j.Joural of Henan Normal University(Natural Scienee Edition),2024,52(6):119-127.D01:10.16366/j.cnki1000-2367.2024.02.02.0002.)
基金：
国家科技重大专项；中国石油天然气集团有限公司科学研究与技术开发项目
关键词：
喹诺酮；缓蚀剂；密度泛函理论；分子动力学模拟
guinolone；corrosion inbibitorss ；density functional theory； molecuar dynamies simuaton
分类号：
TG174.4
