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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (20): 2235-2242. 上一篇    下一篇

研究论文

苯并三氮唑及其羧酸酯衍生物对铜缓蚀机理的分子动力学模拟研究

张曙光*,1，陈瑜2，王风云2   

  1. (1山东理工大学化工学院 淄博 255049)
    (2南京理工大学化学系 南京 210094)
  • 投稿日期:2006-12-18 修回日期:2007-03-25 发布日期:2007-10-28
  • 通讯作者: 张曙光

Molecular Dynamics Simulation of the Corrosion Inhibition Mechanism of Copper by Benzotriazole and Its Carboxylate Derivatives

ZHANG Shu-Guang*,1 ;CHEN Yu2 ;WANG Feng-Yun2   

  1. (1 School of Chemical Engineering, Shandong University of Technology, Zibo 255049)
    (2 Department of Chemistry, Nanjing University of Science & Technology, Nanjing 210094)
  • Received:2006-12-18 Revised:2007-03-25 Published:2007-10-28

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1409

被引次数

28

用分子动力学(MD)方法, 模拟计算了5种铜缓蚀剂[苯并三氮唑(BTA)、苯并三氮唑-5-羧酸甲酯(MBTC)、苯并三氮唑-5-羧酸丁酯(BBTC)、苯并三氮唑-5-羧酸己酯(HBTC)、苯并三氮唑-5-羧酸辛酯(OBTC)]与Cu2O晶体的相互作用. 结果发现, 中性条件下缓蚀剂分子与Cu2O晶体的结合能均大于酸性条件下的数值, 但两种条件下结合能的大小排序均为OBTC＞HBTC＞BBTC＞MBTC＞BTA. 对体系各种相互作用以及对关联函数g(r)的分析表明, 体系结合能主要由库仑作用提供, Cu2O晶体中的Cu原子与缓蚀剂分子中的N原子之间形成了配位键. 在与Cu2O(001)晶面结合过程中, BTA及其衍生物分子发生了扭曲变形, 但形变能远小于体系的非键相互作用能.

关键词: 分子动力学, 苯并三氮唑及其衍生物, 氧化亚铜, 缓蚀剂, 结合能, 对关联函数, 形变能

The interactions between kinds of corrosion inhibitors, benzotriazole (BTA), methyl benzotriazole-5-carboxylate (MBTC), butyl benzotriazole-5-carboxylate (BBTC), hexyl benzotriazole-5-carboxylate (HBTC), octyl benzotriazole-5-carboxylate (OBTC) and Cu2O crystal have been simulated by molecular dynamics (MD). The results showed that the binding energies of corrosion inhibitors with Cu2O crystal in neutral medium were bigger than those in acidic medium, but the orders of binding energy were both as follows: OBTC＞HBTC＞BBTC＞MBTC＞BTA. The analysis of various interactions and pair correlation functions of all systems indicated that binding energies were mainly determined by coulomb interaction, and coordination bonds were formed between the copper atoms in Cu2O crystal and the nitrogen atoms in corrosion inhibitors. Benzotriazole and its derivatives were deformed during their combining with the (001) face of Cu2O crystal, but all the deformation energies were far less than respective nonbond interaction energies.

Key words: molecular dynamics, benzotriazole and its derivative, cuprous oxide, corrosion inhibitor, binding energy, pair correlation function, deformation energy