基于AM1量子化学方法的醇胺类缓蚀剂在模拟混凝土孔溶液中对钢筋缓蚀作用研究

Quantum chemistry based AM1 studies of amino-ethanol corrosion inhibitors for the reinforced concrete in concrete simulation solution

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。

The electrochemistry polarization curve was used to appraise the corrosion effect of the steel bar by several kinds of aminoethanol compounds around the concrete solution.And the quantum chemistry parameters were calculated by the semiempirical method, AMl,in Gaussian03.The matrix has a nicer linear correlation between relative corrosion inhibition efficiency and the energy level of the frontier molecular orbital,the charge of N and O atoms,the molecule dipole moment,and with the parameter with the least sq...