Interactions between Per- and Polyfluoroalkyl Substances (PFAS) at the Water–Air Interface

Lemay, Amélie C.; Bourg, Ian C.

doi:10.1021/acs.est.4c08285

Interactions between Per- and Polyfluoroalkyl Substances (PFAS) at the Water–Air Interface

Journal Article · Mon Jan 20 23:00:00 EST 2025 · Environmental Science & Technology

DOI:https://doi.org/10.1021/acs.est.4c08285· OSTI ID:2893751

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Princeton University, NJ (United States)

Per- and polyfluoroalkyl substances (PFAS)--so-called “forever chemicals”--contaminate the drinking water of about 100 million people in the U.S. alone and are inefficiently removed by standard treatment techniques. A key property of these compounds that underlies their fate and transport and the efficacy of several promising remediation approaches is that they accumulate at the water−air interface. This phenomenon remains incompletely understood, particularly under conditions relevant to natural and treatment systems where water−air interfaces often carry significant loads of other organic contaminants or natural organic matter. To understand the impact of organic loading on PFAS adsorption, we carried out molecular dynamics simulations of PFAS at varying interfacial densities. We find that adsorbed PFAS form strong mutual interactions (attraction between perfluoroalkyl chains and electrostatic interactions among charged head groups) that give rise to ordered interfacial coatings. Furthermore, these interactions often involve near-cancellation of hydrophobic attraction and Coulomb repulsion. Our findings explain an apparent paradox whereby PFAS adsorption isotherms often suggest minimal mutual interactions while simultaneously displaying a high sensitivity to the composition and density of interfacial coatings. Consideration of the compounds present with PFAS at the interface has the potential to allow for more accurate predictions of fate and transport and the design of more efficient remediation approaches.

View Accepted Manuscript (DOE)

Research Organization:: Princeton University, NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0018419

OSTI ID:: 2893751

Journal Information:: Environmental Science & Technology, Journal Name: Environmental Science & Technology Journal Issue: 4 Vol. 59; ISSN 1520-5851; ISSN 0013-936X

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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