【作者】 战风涛； 陈亚如； 徐玉晶； 吕志凤；

【Author】 Fengtao Zhan;Yaru Chen;Yujing Xu;Zhifeng LYu;College of Science,China University of Petroleum (East China);

【机构】 中国石油大学(华东)化学化工学院；

【摘要】 方法通过量子化学计算研究了萘甲基吡嗪（PzN）及萘甲基三嗪（TzN）季铵盐的缓蚀性能,提出了以电子转移数（N）和亲电指数（ω）为指标判断季铵离子的缓蚀性能。通过静态失重法研究了萘甲基吡嗪和萘甲基三嗪季铵盐在15%盐酸中90℃对N80钢的缓蚀性能,结果结果表明两种季铵盐在N80表面的吸附类型为化学吸附,吸附自由能分别为-43.32 kJ.mol^-1和-49.94 kJ.mol^-1。结论分子动力学模拟结果表明,缓蚀剂PzN和TzN可显著降低水合氢离子在金属表面的浓度,计算结果与静态失重法一致。更多还原

【Abstract】 The corrosion inhibitions Naphthalenylmethyl Pyrazinium（PzN） and Naphthalenylmethyl triazinium（TzN）were investigated by quantum chemical calculation,in which the electron transfer number（ΔN） and electrophilicity index（ω）were proposed as parameters to predict the corrosion inhibitions of quaternary ammoniums.The corrosion inhibitions of PzN and TzN in 15% HCl at 90℃ for N80 were investigated by weight-loss test.The standard adsorption free energies of PzN and Tz N were-43.32kJ.mol^-1 and-49.94kJ.mol^-1,respectively,which indicate that the adsorptions of NPz and NTz belong to chemisorption.The maximum relative concentration of hydronium ions（H₃O⁺） near the surface of N80 obtained by molecular dynamics simulation were decreased obviously by NPz and NTz.The results of corrosion inhibition by theoretical calculation are in good agreement with the experimental results.更多还原