含氮杂环化合物在铜表面缓蚀行为的分子模拟  

Molecular Modeling of Corrosion Inhibition of Nitrogen-containing Heterocyclic Compounds on Cu(110) Surface

作　　者：姜欢欢[1] 乔青安[1] 孙笑[1] 刘昌春[1] 柳青[1] 任淑华[1] 朱冬冬[1] 王美山[2] 

机构地区：[1]鲁东大学化学与材料科学学院,山东烟台264039 [2]鲁东大学物理与光电工程学院,山东烟台264039

出　　处：《鲁东大学学报（自然科学版）》2016年第1期50-52,99,共3页Journal of Ludong University:Natural Science Edition

基　　金：山东省自然科学基金(ZR2014BM037)

摘　　要：采用分子动力学模拟方法研究了3种含氮杂环化合物在铜(110)表面的吸附情况,并且分析了吸附距离、吸附角、结合能等性质对缓蚀体系的影响.结果表明,含氮杂环的疏水性直接影响缓蚀剂的性能,相比而言,2-硫基-5-苯基-1,3,4-噻二唑(MPT)的缓蚀效果较好.The corrosion inhibitions of nitrogen-containing heterocyclic compounds on the copper （110） surface were investigated by the Molecular dynamics simulation. The distances of the adsorption molecule to the sur- face, the adsorption angles and the binding energies were achieved. The results showed that the hydrophobicity of the branched-chain, which was linked to the nitrogen-containing heterocycle, played a key role. By compari- son, MPT was the best one among the three corrosion inhibition compounds.

关 键 词：含氮杂环化合物 分子动力学模拟 缓蚀 

分 类 号：O641.13[理学—物理化学]