Interaction of Short-Chain PFAS with Polycationic Gels: How Much Fluorination is Necessary for Efficient Adsorption?,ACS Macro Letters

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Interaction of Short-Chain PFAS with Polycationic Gels: How Much Fluorination is Necessary for Efficient Adsorption?
ACS Macro Letters ( IF 5.1 ) Pub Date : 2022-08-29 , DOI: 10.1021/acsmacrolett.2c00383
Aditya Choudhary ₁ , Dmitry Bedrov ₁

Affiliation

The short-chain per- and polyfluorinated alkyl substances (PFAS), introduced to replace the legacy PFAS compounds, turned out to be as toxic and harmful as their longer-chain predecessors and even harder to sequester from contaminated water sources. In this work, molecular dynamics (MD) simulations are employed to investigate the adsorption mechanism of GenX, a representative compound for short-chain PFAS, on a polycationic hydrogel with various extents of fluorination in its backbone and cross-linkers. Simulations indicate that the presence of fluorinated segments next to cationic groups in the polymer gel structure provides the most efficient environment for GenX adsorption. The combination of electrostatic and hydrophobic interactions offered by the cationic-fluorophilic segments amplifies the binding of GenX molecules compared to polymer segments with nonfluorinated cationic or noncationic fluorinated segments. Moreover, such a gel demonstrates high selectivity toward GenX against its hydrogenated analogue.

中文翻译：

短链 PFAS 与聚阳离子凝胶的相互作用：有效吸附需要多少氟化物？

为取代传统 PFAS 化合物而引入的短链全氟和多氟烷基物质 (PFAS) 与它们的长链前身一样有毒和有害，而且更难从受污染的水源中隔离。在这项工作中，分子动力学 (MD) 模拟用于研究 GenX（短链 PFAS 的代表性化合物）在其骨架和交联剂中具有不同程度氟化的聚阳离子水凝胶上的吸附机制。模拟表明，在聚合物凝胶结构中靠近阳离子基团的氟化链段的存在为 GenX 吸附提供了最有效的环境。与具有非氟化阳离子或非阳离子氟化链段的聚合物链段相比，阳离子-亲氟链段提供的静电和疏水相互作用的组合增强了 GenX 分子的结合。此外，这种凝胶表现出对 GenX 对其氢化类似物的高选择性。

更新日期：2022-08-29

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