聚天冬氨酸阻垢缓蚀剂的量子化学研究

用量子化学计算的方法,探讨了聚天冬氨酸（PASP）的分子结构和阻垢缓蚀性能的构效关系,计算结果显示,在阻垢性能方面,聚天冬氨酸分子氮原子和羧基团中氧原子呈负电性,这使得羧基上的氧原子易与晶面上的钙离子发生静电交互作用,且PASP分子中两个氮氧原子间距与方解石有关晶面上钙离子间距匹配,因而显著加强了阻垢剂分子与特定晶面之间的吸附力,从而起到了碳酸钙晶体的阻垢效能。在缓蚀性能方面,计算得到了PASP分子最高占据轨道能量、最低空轨道能量以及最低空轨道能量与最高占据轨道能量的差。计算表明结果与机理描述相符合。

Quantum Chemistry Study on Microscopic Mechanism of Scale and Corrosion Inhibition for Polyaspartic Acid

Quantum chemistry calculations have been performed for polyaspartic acid,PASP) Quantum chemistry calculations indicate that polyaspartic acid molecules exhibit negatively charged,which demonstrates that strong electrostatic interaction between these functional groups and calcium cations on the calcite surface may occur,if the distance between two nitrogen oxygens and neighbour calcium cations are exactly matched.The coulombic interaction results in the excellent scale inhibition efficiency of PASP.In concern with its corrosion inhibition effectiveness,the calculated HOMO energy levels,which satisfactorily compared with their measured corrosion inhibition efficiency.The formation of the chelate bonds between organic molecules and metal surface has been studied by analysising the contribution of each Atom Orbital to the density of the electronic charge in HOMO.The mechanism accords with the results.