作　　者： ; ; ; ; ; ;

机构地区： 哈尔滨工业大学市政环境工程学院

出　　处： 《材料科学与工艺》 2006年第6期608-611,共4页

摘　　要： 从常用水处理药剂中选择3种有机膦药剂PBTCA(2-膦酸基丁烷-1,2,4-三羧酸)、HEDP(羟基亚乙基二膦酸)、ATMP(氨基三亚甲基膦酸)与C lO2、ZnSO4复配,通过正交试验确定了最佳配方,并利用从头计算法对该配方进行了量子化学计算,分析了缓蚀性能和分子结构的关系.结果表明:P原子净电荷QP、电荷密度、分子的最低空轨道能ELUMO与缓蚀率有较好的相关性.同时,计算了Fe和C lO2的最高占有轨道能EHOMO和最低空轨道能ELUMO以及二者的差值ΔE,说明缓蚀剂供出电子与Fe作用的趋势要大于接受电子与Fe作用的趋势,而且PBTCA、HEDP和ATMP耐二氧化氯氧化的能力与缓蚀剂最低空轨道能与二氧化氯最高占有轨道能的差值(LUMOinh ib—HOMOC lO2值)有较好的相关性,试验数据也表明了缓蚀机理的正确性. The paper studied compatibility among three organic corrosion inhibitor（ PBTCA, HEDP,ATMP）, one inorganic corrosion inhibitor （ ZnSO4 ） and ClO2. Through orthogonal design experimentations investigators determined the dosage of complex corrosion inhibitors. A quantum chemical method with ab initio was used, then the relation of the capability of corrosion inhibitors and molecule structure were analysed. The results showed that the rate of corrosion inhibitors had the better relativity with electric charge of P , charge density, ELUMO of the molecular. In the mean time, the EHOMO, ELUMO and AE of Fe and ClO2 were calculated and showed that the trend of the action between Fe and the electron of corrosion inhibitors supplied was bigger than the trend of the action between Fe and the electron of corrosion inhibitors accepted. The capability of PBTCA, HEDP and ATMP bear C102 had the better relativity with LUMOinhib - HOMOClO2. The data of experiments proved the correctness of corrosion inhibitor mechanism.

关 键 词： 二氧化氯 膦酸基丁烷 三羧酸 羟基亚乙基二膦酸 氨基三亚甲基膦酸

领　　域： [金属学及工艺] [金属学及工艺]