在水处理中去除全氟(2-甲基-3-氧杂己酸)酸(HFPO-DA)受到其疏水性和负电荷的阻碍。两种吸附剂,季铵官能化硅胶(Qgel),专门为阴离子疏水化合物设计,研究了常规颗粒活性炭(GAC)对HFPO-DA的去除效果。方差分析结果(p0.001)揭示了对初始浓度的显著影响,接触时间,和吸附剂类型。Qgel和GAC的Langmuir模型衍生能力分别为285.019和144.461mg/g,分别,无论pH如何,Qgel都表现出更高的容量。在柱实验中,观察到用Qgel选择性去除HFPO-DA;特别是,在NaCl的存在下,突破时间从26小时延长10小时至36小时。同时,NaCl的添加使GAC的穿透时间从32小时减少到14小时。然而,在卡马西平存在的情况下,两种吸附剂均未显著改变HFPO-DA的穿透时间。分子模拟还用于比较吸附能并确定HFPO-DA和盐或其他化学物质与Qgel和GAC的优先相互作用。分子模拟比较了吸附能,揭示了与Qgel和GAC的优先相互作用。值得注意的是,共存时,HFPO-DA在GAC上的吸附能超过其他离子。具体来说,Cl-浓度为1-10倍,Qgel对HFPO-DA的吸附能(-62.50±5.44eV)低于Cl-(-52.89±2.59eV),差异显著(p=0.036)。相反,GAC对HFPO-DA的吸附能(-18.33±40.38eV)高于Cl-(-32.36±29.89eV),无显著性差异(p=0.175)。这表明与GAC相比,Qgel对HFPO-DA去除的选择性提高。因此,我们的研究将Qgel定位为有效去除HFPO-DA的有希望的替代品,为该领域做出独特贡献。此外,我们对分子模拟预测微污染物去除的探索为我们的研究增加了新颖性。
Removing perfluoro(2-methyl-3-oxahexanoic) acid (HFPO-DA) in water treatment is hindered by its hydrophobicity and negative charge. Two adsorbents, quaternary-ammonium-functionalized silica gel (Qgel), specifically designed for anionic hydrophobic compounds, and conventional granular activated carbon (GAC) were investigated for HFPO-DA removal. ANOVA results (p ≪ 0.001) revealed significant effects on initial concentration, contact time, and adsorbent type. Langmuir model-derived capacities were 285.019 and 144.461 mg/g for Qgel and GAC, respectively, with Qgel exhibiting higher capacity irrespective of pH. In column experiments, selective removal of HFPO-DA removal with Qgel was observed; specifically, in the presence of NaCl, the breakthrough time was extended by 10 h from 26 to 36 h. Meanwhile, the addition of NaCl decreased the breakthrough time from 32 to 14 h for GAC. However, in the presence of carbamazepine, neither of the adsorbents significantly changed the breakthrough time for HFPO-DA. Molecular simulations were also used to compare the adsorption energies and determine the preferential interactions of HFPO-DA and salts or other chemicals with Qgel and GAC. Molecular simulations compared adsorption energies, revealing preferential interactions with Qgel and GAC. Notably, HFPO-DA adsorption energy on GAC surpassed other ions during coexistence. Specifically, with Cl- concentrations from 1 to 10 times, Qgel showed lower adsorption energy for HFPO-DA (-62.50 ± 5.44 eV) than Cl- (-52.89 ± 2.59 eV), a significant difference (p = 0.036). Conversely, GAC exhibited comparable or higher adsorption energy for HFPO-DA (-18.33 ± 40.38 eV) than Cl- (-32.36 ± 29.89 eV), with no significant difference (p = 0.175). This suggests heightened selectivity of Qgel for HFPO-DA removal compared to GAC. Consequently, our study positions Qgel as a promising alternative for effective HFPO-DA removal, contributing uniquely to the field. Additionally, our exploration of molecular simulations in predicting micropollutant removal adds novelty to our study.