曼尼希碱和钨酸钠溶液与铜的分子动力学模拟  

Molecular Dynamics Simulation of Mannich Base and Sodium Tungstate Solution with Copper

作　　者：王祯[1] 胡军[1] 王超明[1] 王赟[1] 余历军[1] 

机构地区：[1]西北大学化工学院

出　　处：《化工机械》2015年第6期824-827,837,共5页Chemical Engineering & Machinery

基　　金：国家自然科学基金项目(51301132);高等学校博士点基金项目(20136101120009);中国博士后基金项目(2014M550507);陕西省教育厅专项基金项目(14JK1751);陕西省工业攻关项目(2014K08-28)

摘　　要：利用分子动力学模拟研究了曼尼希碱与钨酸钠溶液中各粒子在铜表面的吸附作用,并分析了吸附能力随温度的变化。计算结果表明:铜的不同切平面对缓蚀剂分子的吸附能不同;曼尼希碱和钨酸钠与铜的交互作用能远大于腐蚀液中其他粒子与铜的交互作用能,说明曼尼希碱和钨酸钠可以较容易的吸附在铜表面形成缓蚀层,有效阻止铜的腐蚀;该缓蚀剂在较大的温度跨度下有较好的缓蚀效率,尤其在60℃左右时钨酸钠与曼尼希碱在铜表面的吸附能分别能达到-25.38kcal/mol与-76.07kcal/mol,缓蚀效率最高。Molecular dynamics simulation was applied to investigate absorption of different particles on copper surface in the Mannich base and sodium tungstate solution,including the adsorption's variation with temperatures. The calculation results show that the absorption energy of copper's different surfaces becomes different to corrosion inhibitor's molecules; and both Mannich base and sodium tungstate have great interaction energy on copper surface and this interaction energy outperforms other particles' in corrosion solution. Therefore,the Mannich base and sodium tungstate can be more easily adsorbed by the copper surface as the inhibitor layer to effectively prevent the copper from corrosion; this corrosion inhibitor has good efficiency when the temperature stays high; and at 60℃,the adsorption energy can reach- 25. 38 kcal / mol and- 76. 07 kcal / mol for sodium tungstate and Mannich base respectively along with the highest corrosion inhibition efficiency.

关 键 词：缓蚀剂 曼尼希碱钨酸钠溶液分子动力学 吸附交互能量 

分 类 号：TQ050.9[化学工程]