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运用密度泛函(DFT)理论,在B3LYP／6—31G*水平下,系统研究了2-膦酸基丁烷-1,2,4-三羧酸(PBTCA)、1,2,2-三膦酸基丁烷-4-羧酸(TPBCA)、3,3-二膦酸基戊烷-1,5-二羧酸(DPPDCA)这3种羧酸膦酸型阻垢缓蚀剂的分子结构与阻垢缓蚀性能之间的构效关系。结果表明,3种膦酸分子中的羧基和膦酸基中氧原子的负电荷较多,氧原子与垢晶体中的钙离子产生静电,这些氧原子对间距与方解石晶体生长面上的钙离子对间距匹配,产生晶格畸变,阻止垢体生长。计算得到3种分子的缓蚀能力为PBTCA>DPPDCA>TPBCA,并且得到羧基中的O原子、膦酸基中的O原子对缓蚀能力贡献较大。
By using density functional theory (DFT), the effects of 2-phosphonobutane-1,2,4-tricarboxylic acid (PBTCA), 1,2,2-tris Phosphonobutane-4-carboxylic acid (TPBCA), 3,3-diphosphonic pentane-1,5-dicarboxylic acid (DPPDCA) These three carboxylic acid phosphonic acid type scale and corrosion inhibitor molecules Structure - Property Relationship between Scale and Scale Corrosion Inhibition. The results show that the three kinds of phosphonic acid molecules in the carboxyl and phosphonic acid oxygen atoms in the negative charge more, oxygen atoms and scale crystals in the calcium ion static electricity, the distance between these oxygen atoms and calcite crystal growth surface of calcium Match pitch, resulting in lattice distortion, to prevent scale growth. The calculated inhibitions of the three molecules were PBTCA> DPPDCA> TPBCA, and the O atom in the carboxyl group was obtained. The O atom in the phosphonic acid group contributed greatly to the corrosion inhibition.