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author:

Wang, Q. (Wang, Q..) [1] | Xu, R. (Xu, R..) [2] | Zha, F. (Zha, F..) [3] | Liu, S. (Liu, S..) [4] | Yan, H. (Yan, H..) [5]

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Abstract:

Vapour-phase per- and polyfluoroalkyl substances (PFASs), such as Fluorotelomer alcohols (FTOHs), significantly contribute to their global dissemination and bioaccumulation. Adsorption and diffusion are the fundamental processes that govern the environmental fate of PFASs in soil. This study investigates the adsorption and diffusion of vapour-phase FTOHs in unsaturated nanopores of montmorillonite and kaolinite using molecular dynamics simulations. Results show that FTOH adsorption is higher on montmorillonite than that on kaolinite. Adsorption capacity in montmorillonite nanopores increases with decreasing moisture content and decreasing FTOHs chain length. At 5 % moisture, the peak density for 4:2 FTOH on montmorillonite is 2.6 times greater than at 10 % moisture. FTOH adsorption on kaolinite shows minimal dependence on moisture content, with the peak density of FTOH remaining relatively constant at different moisture levels. Moreover, the distance of FTOHs adsorbed at both montmorillonite and kaolinite surface increases with increasing moisture content. FTOHs in unsaturated nanopores adsorbed mainly via interactions between the oxygenated head and the mineral surface, with FTOHs adsorbing at an angle on kaolinite and parallel to the montmorillonite surface at 5 % moisture content. At 15 % moisture content, FTOHs adsorption on montmorillonite adopts an angle of approximately 32.3°. Configurational entropy of FTOHs in both minerals decreases with increasing moisture content due to FTOH molecular aggregation. The interaction between FTOHs and kaolinite is weaker, leading to greater mobility in nanopores of kaolinite, particularly for long-chain FTOHs (10:2 and 8:2). These findings suggest that while FTOHs, as precursors to PFASs, can be immobilized in soils, and may still migrate under fluctuating moisture conditions. © 2025 Elsevier B.V.

Keyword:

Adsorption Diffusion Molecular dynamics simulations Unsaturated clay Vapour-phase PFAS

Community:

  • [ 1 ] [Wang Q.]School of Resources and Environmental Engineering, Hefei University of Technology, Hefei, 230009, China
  • [ 2 ] [Xu R.]School of Resources and Environmental Engineering, Hefei University of Technology, Hefei, 230009, China
  • [ 3 ] [Zha F.]School of Resources and Environmental Engineering, Hefei University of Technology, Hefei, 230009, China
  • [ 4 ] [Liu S.]Institute of Geotechnical Engineering, Southeast University, Jiangsu, Nanjing, 211189, China
  • [ 5 ] [Yan H.]Zijin School of Geology and Mining, Fuzhou University, Fujian, Fuzhou, 350108, China

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Source :

Chemical Engineering Journal

ISSN: 1385-8947

Year: 2025

Volume: 517

1 3 . 4 0 0

JCR@2023

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ESI Highly Cited Papers on the List: 0 Unfold All

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Chinese Cited Count:

30 Days PV: 2

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