摘要
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2个氮氧离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,从而起到了对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、最低空轨道能量和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。
The structure-activity relationship between molecule structure of polyaspartic acid（PASP） and its scale-corrosion inhibition performance was discussed based on the quantum chemistry calculation method,the calculation results showed that,for scale inhibition,as the nitrogen atoms of PASP molecules and the oxygen atoms in carboxyl group were electronegative,which caused the electrostatic interaction easily happened between the oxygen ions of carboxyl and the calcium ions on the calcite surface,in addition,the space between the two nitrogen,oxygen ions in PASP molecule was exactly matched the space between the calcium ions on the calcite surface,the adsorption effect of the scale inhibitor to the calcite surface was obviously improved,thereby,the aim that inhibiting CaCO3 scale was achieved.For corrosion inhibition performance,the homo energy,the lumo energy and the difference of the two values was gotten through the calculation.The results were coincident with the mechanism description.
出处
《工业用水与废水》
CAS
2007年第5期12-15,共4页
Industrial Water & Wastewater
关键词
聚天冬氨酸
半经验分子轨道理论
阻垢缓蚀剂
结构性能相关性
polyaspartic acid
semi-empirical molecular orbitals theory
scale-corrosion inhibitior
quantita-tive structure-activity relationships
