Molecular dynamics simulation of the adsorption of per- and polyfluoroalkyl substances (PFASs) on smectite clay

Willemsen, Jennifer A. R.; Bourg, Ian C.

doi:10.1016/j.jcis.2020.11.071

Title: Molecular dynamics simulation of the adsorption of per- and polyfluoroalkyl substances (PFASs) on smectite clay

Journal Article · Mon Mar 01 00:00:00 EST 2021 · Journal of Colloid and Interface Science

DOI:https://doi.org/10.1016/j.jcis.2020.11.071· OSTI ID:1770503

Willemsen, Jennifer A. R.; Bourg, Ian C.

Molecular dynamics (MD) simulations are used to predict the partitioning of per- and polyfluoroalkyl substances (PFASs) to smectite clay, a high surface area adsorbent ubiquitous in temperate soils. Simulated systems model a stack of flexible smectite lamellae in contact with a bulk aqueous reservoir containing PFAS molecules. Perfluorobutanesulfonic acid (PFBS), perfluorohexanesulfonic acid (PFHxS), and perfluorooctanesulfonic acid (PFOS) are simulated at various aqueous chemistry conditions to exam- ine the effect of PFAS size, salinity, and coordinating cation type (K⁺, Na⁺, and Ca²⁺) on adsorption. The metadynamics technique is employed to facilitate the exploration of the simulation cell and to recon- struct the underlying free energy landscape. Adsorption is favorable on the hydrophobic domains of the external basal surfaces with the fluorinated chain adopting a flat orientation on the surface. Analysis of the adsorption energetics reveals large favorable entropic contributions to adsorption. The enthalpy of adsorption is unfavorable, though much less so in the presence of Ca²⁺ due to stabilizing ‘lateral cation bridging’ interactions between divalent cations and PFAS sulfonate head groups. Overall, this research advances the mechanistic understanding of PFAS-smectite interactions and provides new insights that could help inform fate and transport models and the development of adsorbents and remediation techniques.

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Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; National Science Foundation (NSF)

Grant/Contract Number:: SC0018419; CBET 1931611

OSTI ID:: 1770503

Alternate ID(s):: OSTI ID: 1784317

Journal Information:: Journal of Colloid and Interface Science, Journal Name: Journal of Colloid and Interface Science Vol. 585 Journal Issue: C; ISSN 0021-9797

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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58 GEOSCIENCES
54 ENVIRONMENTAL SCIENCES
Clay mineral geochemistry
smectite
molecular dynamics
meta dynamics
adsorption
emerging organic contaminants
per- and polyfluoroalkyl substances

Title: Molecular dynamics simulation of the adsorption of per- and polyfluoroalkyl substances (PFASs) on smectite clay

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