环保型阻垢剂对水垢的抑制及其相互作用模拟

doi:10.11944/j.issn.1000-0518.2019.11.190089

摘要/Abstract

摘要：

为解决聚天冬氨酸(PASP)在高钙离子质量浓度下阻垢效果不佳及分散氧化铁效果差的问题,通过对中间体聚琥珀酰亚胺(PSI)开环改性将酪氨酸(Tyr)接枝到PASP的侧链,合成了具有羧基、氨基、酰胺基、酚羟基等多种功能性官能团的环保型阻垢剂——酪氨酸/聚天冬氨酸共聚物(Tyr-PASP)。静态阻垢实验表明Tyr-PASP对水垢的抑制能力明显优于PASP。当n(Tyr):n(PSI)=1:1时,Tyr-PASP对CaCO₃表现出最佳的抑制效果,且质量浓度为4 mg/L时阻垢效率达到了100%,在5 mg/L时,对CaSO₄的抑制效率也达到100%。添加Tyr-PASP后,水垢晶形从稳定的方解石和文石变成了不稳定的球霰石,形貌也变得松散。分子动力学模拟表明,Tyr-PASP和方解石之间的相互作用是放热的,并且远高于传统的吸附能,静电力在Tyr/PASP和方解石之间的结合中起主要作用。此外,Tyr-PASP对氧化铁的分散效果显著提高。

关键词: 酪氨酸/聚天冬氨酸共聚物, 阻垢, 晶型, 分散, 分子动力学模拟

Abstract:

In order to solve the problem that polyaspartic acid (PASP) has poor scale inhibition effect at high Ca²⁺ concentration and poor effect of dispersing iron oxide, tyrosine (Tyr) was grafted to the side chain of PASP by ring-opening modification of the intermediate polysuccinimide (PSI). An environmentally friendly scale inhibitor of tyrosine-polyaspartic acid copolymer (Tyr-PASP) was synthesized and possessed a plurality of functional groups such as carboxyl group, amino group, amide group and phenolic hydroxyl group. The static scale inhibition experiment proved that Tyr-PASP possessed a better scale inhibition ability than PASP. When the molar ratio of n(Tyr):n(PSI)=1:1, Tyr-PASP showed the best scale inhibition effect against CaCO₃, and the inhibition efficiency reached up to 100% with a mass concentration of 4 mg/L. At 5 mg/L, the inhibition efficiency against CaSO₄ also achieved 100%. After the addition of Tyr-PASP, the crystal form of scale changed from stable calcite and aragonite to unstable vaterite, and the morphology became loose. Molecular dynamics simulations show that the binding between Tyr/PASP and calcite is exothermic and the binding energy is much higher than that of conventional adsorption energy. Electrostatic forces play a major role in the binding between Tyr-PASP and calcite. In addition, the dispersion effect of Tyr-PASP on iron oxide is also significantly improved.

Key words: tyrosine-polyaspartic acid copolymer, scale inhibition, crystal form, dispersion, molecular dynamics simulation

郑丹丹,张颖. 环保型阻垢剂对水垢的抑制及其相互作用模拟[J]. 应用化学, 2019, 36(11): 1308-1316.

ZHENG Dandan,ZHANG Ying. Inhibition of Scale by Environmentally Friendly Scale Inhibitor and the Interaction Simulation[J]. Chinese Journal of Applied Chemistry, 2019, 36(11): 1308-1316.

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