论文部分内容阅读
用电化学极化曲线的方法评价了几种醇胺化合物在混凝土模拟孔溶液中对钢筋的缓蚀效果,用Gaussian03程序中的AM1方法计算了这几种醇胺化合物的量子化学参数,并采用最小二乘法,分别将它们的前线分子轨道能级、氮氧原子上的净电荷、分子偶极距以及热力学参数与相对缓蚀效率进行拟合。用所拟合的方程预测了这些醇胺的缓蚀效率,预测结果与实验结果基本相符。
Electrochemical polarization curve was used to evaluate the corrosion inhibition effect of several alkanolamine compounds on the steel bars in concrete simulated pore solution. The quantum chemical parameters of these alkanolamine compounds were calculated by AM1 method in Gaussian03 program. The least squares method is used to fit their frontier molecular orbital energy levels, the net charge on nitrogen and oxygen atoms, the molecular dipole moment, and the thermodynamic parameters and the relative inhibition efficiency respectively. The fitted equations were used to predict the corrosion inhibition efficiency of these alkanolamines. The predicted results are in good agreement with the experimental results.