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Mechanistic insights into electrolyte-PFAS interfacial interactions through molecular simulations and experimental
Xuejia Zhang1, Jiamin Mai1, Alireza Arhami Dolatabad1
1Department of Civil and Environmental Engineering, University of Missouri, Columbia, MO, 65211, United States.
Environmental Pollution (Barking, Essex : 1987)
|July 25, 2026
Summary
Electrolytes significantly impact per- and polyfluoroalkyl substances (PFAS) behavior at water surfaces. Understanding these interactions is key for predicting PFAS environmental fate and developing effective remediation strategies.
Area of Science:
- Environmental Chemistry
- Surface Science
- Computational Chemistry
Background:
- Per- and polyfluoroalkyl substances (PFAS) are persistent environmental contaminants.
- Understanding PFAS interfacial behavior is crucial for environmental fate prediction and remediation.
- Electrolyte composition influences PFAS interactions in natural and engineered waters.
Purpose of the Study:
- To investigate how various inorganic salts affect the surface activity and interfacial partitioning of different PFAS.
- To evaluate the applicability of the Szyszkowski equation, extended with mean ionic activity, for modeling PFAS-electrolyte interactions.
- To elucidate the molecular mechanisms of cation-PFAS interactions at the air-water interface using computational methods.
Main Methods:
- Experimental measurement of surface tension and interfacial partitioning of PFAS in the presence of eight different inorganic salts.
- Modeling surface tension data using the Szyszkowski equation with mean ionic activity correction.
- Multivariate analysis (PCA, clustering) to identify patterns in PFAS-electrolyte interactions.
- Density Functional Theory (DFT) simulations to explore cation-PFAS interactions at the molecular level.
Main Results:
- Electrolyte type and PFAS chain length significantly influence PFAS surface activity and partitioning.
- The extended Szyszkowski model effectively described short-chain PFAS but showed limitations for long-chain PFAS due to ion-specific effects.
- DFT simulations revealed diverse cation-binding mechanisms (electrostatic, polarization, co-localization) influencing PFAS adsorption.
- Distinct patterns of PFAS-electrolyte interactions were identified based on PFAS chain length and ion identity.
Conclusions:
- Conventional activity-based models have limitations for predicting long-chain PFAS interfacial behavior.
- Incorporating specific ion effects into interfacial transport models is necessary for accurate PFAS fate assessment.
- The study provides a framework for understanding PFAS-electrolyte interactions, with implications for water treatment and environmental remediation.
- Electrolyte composition can alter PFAS accumulation, transport, and aerosolization, impacting environmental risk assessments.
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