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- W4293447365 abstract "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." @default.
- W4293447365 created "2022-08-29" @default.
- W4293447365 creator A5010180208 @default.
- W4293447365 creator A5075870619 @default.
- W4293447365 date "2022-08-29" @default.
- W4293447365 modified "2023-10-02" @default.
- W4293447365 title "Interaction of Short-Chain PFAS with Polycationic Gels: How Much Fluorination is Necessary for Efficient Adsorption?" @default.
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- W4293447365 doi "https://doi.org/10.1021/acsmacrolett.2c00383" @default.
- W4293447365 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36036717" @default.
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