摘要：

采用量子化学计算方法，研究聚天冬氨酸（PASP）分子结构和阻垢缓蚀性能之间的构效关系。结果表明，PASP分子在阻垢性能方面，由于分子中亚胺基上的氮原子和羧基上的氧原子均具有较强的负电性，使得羧基上的氧原子非常容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的相对间距与方解石晶面上钙离子间距非常相近，这样良好的匹配性显著增强PASP分子与特定晶面之间的吸附力，从而达到对碳酸钙晶体的阻垢效果，静态阻垢实验结论与计算结果完全一致；PASP分子在缓蚀性能方面，通过量化计算得到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值，计算结果与机理描述基本相符，实验验证结论与计算结果完全一致。

关键词: 量子化学, 聚天冬氨酸, 阻垢, 缓蚀

Abstract:

The structure-activity relationship between molecule structure of polyaspartic acid(PASP) and its scale-corrosion inhibition performance was studied by quantum chemical calculation method. The results showed that PASP had good scale inhibition performances, the nitrogen atom on the imine group and the oxygen atom on the carboxyl group had strong negative electricity, which made the oxygen atom on the carboxyl group very easy to interact with calcium ion on the crystal surface. The relative distance between the two nitrogen and oxygen ions in the PASP molecule was very close to the calcium ion spacing on the calcite crystal surface, the excellent matching could significantly enhance the adsorption force between PASP molecule and specific crystal face, therefore, the aim that inhibiting CaCO₃ scale was achieved. The static scale inhibition experiment conclusion was completely consistent with the calculation results. PASP molecule in the corrosion inhibition performance was obtained by quantitative calculation. The maximum occupied orbital energy, the lowest space orbit energy and the difference between the lowest space orbit energy and the highest occupied orbit energy of PASP molecule were obtained by quantitative calculation. The calculation results were basically consistent with the mechanism description, and the experimental results were completely consistent with the calculated results.

Key words: quantum chemistry, polyaspartic acid, scale inhibition, corrosion inhibition

中图分类号: 

• TU991.4

• O621.13