Unveiling the adsorption mechanism of perfluorooctane sulfonate onto polypropylene nanoplastics: A combined theoretical and experimental investigation

Water Research, Journal Year: 2025, Volume and Issue: 278, P. 123324 - 123324

Published: Feb. 25, 2025

Polypropylene (PP) is a key component of nanoplastics detected globally in water, which can carry pollutants through co-transport. In this regard, the co-transport perfluoroalkyl substances (PFAS) by (NPs) raises significant concern, as NPs act vectors that enhance PFAS uptake and bioaccumulation organisms during co-exposure. context, research has shown interactions between PFAS, but adsorption mechanism remains still unclear. work, powerful synergic approach combining several computational experimental techniques been used to unveil perfluorooctanesulfonate (PFOS), one most widespread contaminants emerging concerns (CECs) on PP nanoparticles. According our DFT results, PFOS adsorbs onto outer inner surface nanoparticle, with maximum energy ≈ 18 kcal/mol an mainly governed dispersion forces two fragments. Batch experiments have confirmed rapidly showing pH reduce capacity thus affecting Moreover, dipole moment PFOS-nanoparticle complex found be significantly larger compared bare resulting more pronounced transport aqueous environment making PFOS-PP nanoparticle much dangerous than nanoparticle. Altogether, results allowed us disentangle nanoparticles, fundamental step understand co-occurrence such environmental matrices, well obtain new information for toxicity risk-models development.

Language: Английский

---

PFAS removal via adsorption: A synergistic review on advances of experimental and computational approaches

Chemosphere, Journal Year: 2025, Volume and Issue: 377, P. 144323 - 144323

Published: March 29, 2025

Language: Английский

---

One-step synthesis of reduced graphene oxide/activated carbon composite for efficient removal of per- and polyfluoroalkyl substances from drinking water: Adsorption mechanisms and DFT study

Separation and Purification Technology, Journal Year: 2025, Volume and Issue: unknown, P. 132797 - 132797

Published: April 1, 2025

Language: Английский

---

Insight into the Self-Assembly Behaviors of Per- and Polyfluoroalkyl Substances Using a “Computational Microscope”

Environmental Science & Technology Letters, Journal Year: 2025, Volume and Issue: unknown

Published: April 24, 2025

Language: Английский

---

First principles study of perfluoroalkyl substance adsorption in M-MOF-74 metal organic frameworks

Computational Materials Science, Journal Year: 2024, Volume and Issue: 245, P. 113334 - 113334

Published: Sept. 3, 2024

Language: Английский

---