The DOI matches its Crossref record; 81 of the 81 references it cites were found in a registry or an index; none of the 3 sources its claims cite is checked for support yet.
Probing the Microscopic Behavior of PFOS Clustering and Adsorption at LNAPL Interfaces; a PFOS–Water–Cyclohexane System
Open accessAbstract
Per- and polyfluoroalkyl substances (PFAS) are common soil and groundwater contaminants that persist in the environment. Perfluorooctanesulfonic acid (PFOS) has been a key component in aqueous film-forming foams, extensively used for firefighting in both military and civilian applications, including at oil refineries. During firefighting training, fuels have been historically used to ignite fires, and because of its use in foams, PFOS is often found alongside light nonaqueous phase liquid (LNAPL) petroleum hydrocarbons in subsurface soils and groundwater. The film-forming foams contain supersaturated PFOS, and upon contact with LNAPL and soil fluids, PFOS partitions between the phases. This phenomenon is challenging to investigate by using mesoscale approaches. Here, we use molecular-dynamics simulations to study the behavior of supersaturated PFOS, with a focus on micellization and partitioning at LNAPL-water interfaces. We demonstrate that large quantities of PFOS adsorb at LNAPL-water interfaces, suggesting that such interfaces may serve as major retention sites and long-term sources of PFOS contamination. Moreover, we show that both adsorption and micellization are considerably affected by the counterions used (sodium and hydronium). This may suggest a possible avenue for controlling the partitioning process through gaining a better understanding of the effect of water chemistry on PFOS.
Overview
AI snapshot
Written from the paper’s full text.
TL;DR
Molecular-dynamics simulations show that supersaturated PFOS forms micelles in water and adsorbs strongly at cyclohexane–water interfaces, with both clustering and adsorption depending on the counterion. The authors argue LNAPL–water interfaces may act as major retention sites and long-term sources of PFOS contamination.
Key findings
- PFOS adsorbed extensively at the cyclohexane–water interface: 34% of PFOS with sodium counterions and 59% with hydronium counterions; corresponding partitioning coefficients were 4.10 (170 PFOS adsorbed) and 11.31 (295 PFOS adsorbed), respectively.
- Mean PFOS cluster size increased with PFOS concentration and was larger for hydronium than sodium counterions; no elongated micelles or bilayer vesicles were observed.
- For the lowest concentration (10 PFOS molecules), PFOS diffusion coefficients were 0.32 × 10–9 m2 s–1 with hydronium and 0.51 × 10–9 m2 s–1 with sodium, comparable to prior experimental and simulation values.
- The force field benchmark gave a water–cyclohexane interfacial free-energy density of 55.6(3) mJ m–2 versus an experimental value of 48.9 mJ m–2, and a two-order-of-magnitude PFOS concentration increase reduced surface tension by approximately 10 mJ m–2 in both simulations and experiments.
Methods
- Molecular-dynamics simulations used GROMACS 2023.3 with a 2 fs time step, particle-mesh Ewald electrostatics, 1 bar pressure, 300 K, GROMOS 54A7 force field, and SPC/E water.
- PFOS clustering was studied at 10, 100, 500, and 1000 PFOS molecules with approximately 250,000 water molecules, sodium or hydronium counterions, and at least 500 ns after equilibration.
- LNAPL adsorption was modeled with 5000 cyclohexane molecules forming a nanodroplet in a 10 nm cubic box with 230,000 water molecules and 500 randomly inserted PFOS molecules, followed by 600 ns of isothermal–isobaric production.
Limitations
- The paper states that MD results depend heavily on force-field accuracy and that further research is needed on ion-specific interactions, polarization, and bond breaking/forming; additional ions, pH, temperature, and soil interactions also require future work.
- The paper states that the full four-phase vadose-zone system with solid soil, gas, LNAPL, and aqueous phases was not simulated.
- The text makes evident that the LNAPL model is a single cyclohexane nanodroplet, the counterion effect is treated qualitatively rather than systematically, and the hydronium systems correspond to pH 2.7–0.7, which the authors note would be buffered in realistic systems.
Model-written summary. Check it against the paper before relying on it.
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Claims the paper makes
0 of 3 cited sources checked · 0 supported · 0 flagged
- Findingown data
The computed interfacial free-energy density for a water-cyclohexane interface is 55.6(3) mJ m-2.
“Over four simulations, γ was computed to be 55.6(3) mJ m–2”
Quote in the paperSubstantial claim - Findingown data
Simulations initialized with a random distribution of PFOS molecules in water showed spontaneous formation of clusters.
“Simulations were initialized with a random distribution of PFOS molecules in water; these were then observed spontaneously to begin forming clusters.”
Quote in the paperSubstantial claim - Findingown data
In systems with 1000 PFOS molecules, there are more micelles for sodium than for hydronium.
“consistent with Figure b, there are more micelles for sodium (Figure a) than those for hydronium (Figure b).”
Quote in the paperNot a substantial claim - Findingown data
For the sodium counterion, the diffusion coefficient for PFOS is 0.51 × 10-9 m2 s-1.
“while for the sodium counterion, it is 0.51 × 10–9 m2 s–1.”
Quote in the paperSubstantial claim - Findingown data
Two micelles travel together in close proximity (within ∼3 to 4 nm), resulting in an effective transient confinement lasting for tens of nanoseconds.
“this is a typical time at which two micelles travel together in close proximity (within ∼3 to 4 nm), resulting in an effective transient confinement lasting for tens of nanoseconds.”
Quote in the paperNot a substantial claim
- Findingown data
For the pure water-vacuum interface using SPC/E, the surface tension decreases as the amount of PFOS increases.
“the surface tension then decreases as the amount of PFOS increases.”
Quote in the paperSubstantial claim - Findingown data
On average, the hydronium counterion is approximately 0.05 nm closer to PFOS than sodium is.
“on average, the hydronium counterion is approximately 0.05 nm closer to PFOS than sodium is”
Quote in the paperSubstantial claim - Findingnone given
The micelle size in the bulk mixture was similar to that of the two-component water-PFOS systems.
“Although the micelle size in the bulk mixture was similar to that of the two-component water–PFOS systems”
Quote in the paperNot a substantial claim - Findingown data
Both adsorption and micellization of PFOS are considerably affected by the counterions used (sodium and hydronium).
“Moreover, we show that both adsorption and micellization are considerably affected by the counterions used (sodium and hydronium).”
Quote in the paperSubstantial claim - Findingown data
The distribution of PFOS cluster sizes has positive skewness toward larger clusters.
“the distribution of sizes has a skewness in the positive direction (i.e., toward larger clusters)”
Quote in the paperNot a substantial claim - Findingown data
Molecular-dynamics simulations show that large quantities of PFOS adsorb at LNAPL-water interfaces.
“We demonstrate that large quantities of PFOS adsorb at LNAPL–water interfaces”
Quote in the paperSubstantial claim - Findingown data
Plateaux in the mean squared displacement are commonly observed once the system has evolved for approximately 400 ns and clusters have already formed, before the diffusive regime is reached.
“Plateaux in the mean squared displacement are commonly observed once the system has evolved for approximately 400 ns and clusters have already formed [Figure a], before the diffusive regime is reached.”
Quote in the paperNot a substantial claim - Findingown data
The PFOS cluster size is larger for hydronium than for sodium counterions.
“the cluster size is shown to be larger for hydronium than for sodium counterions”
Quote in the paperSubstantial claim - Findingcitation
These diffusion coefficients compare favorably with previously reported values in the literature.
“These results compare favorably with previously reported values in the literature.”
Quote in the paperSubstantial claim - Findingown data
No elongated micelles or bilayer vesicles were observed in the simulations.
“No elongated micelles or bilayer vesicles were observed.”
Quote in the paperNot a substantial claim - Findingown data
A two-order-of-magnitude increase in PFOS concentration in both experiments and simulations leads to an approximately 10 mJ m-2 reduction in surface tension.
“Specifically, a two-order-of-magnitude increase in PFOS concentration in both the experiments and the simulations leads to an approximately 10 mJ m–2 reduction in the surface tension.”
Quote in the paperSubstantial claim - Findingreasoning
The number of PFOS molecules adsorbed at the interface for the system with hydronium counterions was roughly double that for sodium counterions.
“The number of PFOS molecules adsorbed at the interface for the system with hydronium counterions was roughly double that for sodium counterions (Figure ).”
Quote in the paperSubstantial claim - Findingown data
In the LNAPL simulations, PFOS initially formed micelles.
“As in the simulations with no LNAPL, PFOS initially formed micelles.”
Quote in the paperSubstantial claim - Findingown data
Once a micelle adsorbed onto the cyclohexane surface, it dissociated into individual PFOS molecules.
“once a micelle adsorbed onto the cyclohexane surface, it dissociated into individual PFOS molecules.”
Quote in the paperSubstantial claim - Findingown data
For the hydronium counterion, the diffusion coefficient for PFOS was calculated to be 0.32 × 10-9 m2 s-1.
“For the hydronium counterion, the diffusion coefficient for PFOS was calculated to be 0.32 × 10–9 m2 s–1”
Quote in the paperSubstantial claim - Findingown data
The mean number of PFOS molecules in each cluster increases with PFOS concentration.
“the mean number of PFOS molecules in each cluster increases with the PFOS concentration”
Quote in the paperSubstantial claim - Findingown data
The computed water-cyclohexane interfacial free-energy density is in excellent agreement with the experimental value of 48.9 mJ m-2.
“which is in excellent agreement with the experimental value of 48.9 mJ m–2”
Quote in the paperSubstantial claim - Findingown data
Partitioning behavior depends significantly on water chemistry, particularly the type of counterion present (sodium or hydronium).
“with partitioning behavior shown to depend significantly on water chemistry, particularly the type of counterion present (i.e., sodium or hydronium).”
Quote in the paperSubstantial claim - Findingown data
There remains an appreciable reservoir of monomers in solution.
“there remains an appreciable reservoir of monomers in solution”
Quote in the paperSubstantial claim - Premisereasoning
Given the large system sizes and long time scales, it becomes computationally infeasible to use ab initio conditions.
“Given the large system sizes and long time scales, it becomes computationally infeasible to use ab initio conditions”
Quote in the paperSubstantial claim - Study design and conductown data
The force field used is able to adequately capture much of the underlying thermodynamics of the water-cyclohexane interface.
“suggesting that the force field used is able to adequately capture much of the underlying thermodynamics.”
Quote in the paperSubstantial claim - Interpretationreasoning
The formation of large micelles via the process identified may require further explicit acidification in realistic systems.
“consequently, the formation of large micelles via the process identified may require further explicit acidification.”
Quote in the paperNot a substantial claim - Premisecitation
Experimental studies have reported a wide range of partitioning coefficients based on different initial concentrations of PFOS, the type of LNAPL studied, and the LNAPL-water volumetric fraction.
“Experimental studies have reported a wide range of partitioning coefficients based on different initial concentrations of PFOS, the type of LNAPL studied, and the LNAPL–water volumetric fraction (the ratio of the saturation of each phase in the pore space).”
Quote in the paperSubstantial claim0 of 1 sources checked- cites Fang et al.
Couldn’t be matched to a paper in Crossref, so it can’t be checked.
- Interpretationreasoning
In the model used, hydronium ions can approach the head groups of PFOS molecules more closely and screen the PFOS negative charge more effectively than sodium ions.
“At least in the model used, these effects together enable hydronium ions to approach the head groups of the PFOS molecules more closely and can thus screen the PFOS negative charge more effectively.”
Quote in the paperSubstantial claim - Study design and conductown data
The empirical potential used in this study is sufficiently accurate to capture the correct order of magnitude of the diffusion coefficient.
“These results suggest that the empirical potential used in this study is sufficiently accurate to capture the correct order of magnitude of the diffusion coefficient.”
Quote in the paperSubstantial claim - Study design and conductown data
A simulation time of 500 ns appears sufficient for equilibration of PFOS clustering.
“these typical trajectories illustrate that a simulation time of 500 ns appears to be sufficient for equilibration.”
Quote in the paperSubstantial claim - Interpretationreasoning
These findings underscore the complexity of mixed contaminant soil/groundwater environments, where interactions between water chemistry, PFAS, and diverse LNAPL constituents drive variability in partitioning behavior.
“Together, these findings underscore the complexity of such mixed contaminant soil/groundwater environments, where interactions between water chemistry, PFAS, and diverse LNAPL constituents drive variability in partitioning behavior.”
Quote in the paperSubstantial claim - Interpretationreasoning
Many of the discrepancies in partitioning behavior of PFAS may not solely result from LNAPL composition but could also arise from environmental parameters that were not measured or accounted for.
“Indeed, many of the discrepancies in partitioning behavior of PFAS may not solely result from LNAPL composition but could also arise from environmental parameters that were not measured or accounted for.”
Quote in the paperSubstantial claim - Interpretationown data
LNAPL-water interfaces may serve as major retention sites and long-term sources of PFOS contamination.
“suggesting that such interfaces may serve as major retention sites and long-term sources of PFOS contamination.”
Quote in the paperSubstantial claim- Rests on an assumption: The simulated systems mimic the early stage conditions when AFFFs interact with entrapped LNAPL.
- Interpretationown data
The observed differences in partitioning coefficients suggest that water chemistry could substantially influence the interaction of PFOS molecules with the LNAPL-water interface, potentially altering their adsorption strength and phase distribution.
“The observed differences in partitioning coefficients suggest that the water chemistry could substantially influence the interaction of PFOS molecules with the LNAPL–water interface, potentially altering their adsorption strength and phase distribution.”
Quote in the paperSubstantial claim - Interpretationown data
These seemingly high partitioning and retention results suggest the potential for long-term PFOS contamination at the LNAPL-water interface, particularly near the source zone.
“These seemingly high partitioning and retention characteristic results suggest the potential for long-term PFOS contamination at the LNAPL–water interface, particularly near the source zone.”
Quote in the paperSubstantial claim
- It may state two separate claims as one. 17
- Probably not a substantial claim. 22
- The quote only partly states this claim. 2
It may state two separate claims as one.
Findingown dataThe system does not undergo Ostwald ripening; the cluster distribution appears relatively stable over time.
“the system does not undergo Ostwald ripening: the cluster distribution appears relatively stable over time”
Quote in the paperSubstantial claimIt may state two separate claims as one.
Findingown dataThe partitioning coefficients of PFOS in the simulations were 4.10 (with 170 PFOS molecules adsorbed) and 11.31 (with 295 PFOS molecules adsorbed) for the sodium and hydronium counterions, respectively.
“Given that the volume of the cyclohexane nanodroplet is approximately 900 nm3, the partitioning coefficients of PFOS in our simulations were 4.10 (with 170 PFOS molecules adsorbed) and 11.31 (with 295 PFOS molecules adsorbed) for the sodium and hydronium counterions, respectively.”
Quote in the paperSubstantial claimIt may state two separate claims as one.
Findingown dataIn the long-time limit, the mean squared displacement enters a linear regime, allowing a diffusion coefficient to be determined.
“in the long-time limit (i.e., post subdiffusive region), the mean squared displacement enters a linear regime, and so a diffusion coefficient can be determined.”
Quote in the paperNot a substantial claimIt may state two separate claims as one.
Findingown dataThese micelles diffused in solution and were ultimately able to adsorb onto the surface of the cyclohexane droplet and then remained at the cyclohexane-water interface.
“These micelles then diffused in solution and were ultimately able to adsorb onto the surface of the cyclohexane droplet and then remained at the cyclohexane–water interface.”
Quote in the paperSubstantial claimIt may state two separate claims as one.
FindingreasoningThe key finding of this study is that there is a significant impact of both the counterion and PFOS concentration on the number of micelles and their sizes, as well as on the adsorption behavior on a cyclohexane droplet.
“The key finding of this study is that there is a significant impact of both the counterion and PFOS concentration on the number of micelles and their sizes, as well as on the adsorption behavior on a cyclohexane droplet.”
Quote in the paperSubstantial claimIt may state two separate claims as one.
Findingown dataMolecular-dynamics simulations demonstrated the high capacity of LNAPLs to adsorb PFOS and act as retention zones.
“Our molecular-dynamics simulations demonstrated the high capacity of LNAPLs to adsorb PFOS and act as retention zones”
Quote in the paperSubstantial claimIt may state two separate claims as one.
Findingown dataIn both cases considered, large numbers of PFOS adsorbed on the surface of the cyclohexane droplet; 34% when the counterion was sodium and 59% when it was hydronium.
“However, in both cases considered, large numbers of PFOS adsorbed on the surface of the cyclohexane droplet; 34% when the counterion was sodium and 59% when it was hydronium.”
Quote in the paperSubstantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it. It may state two separate claims as one.
PremisecitationReported partitioning coefficients include 0.18 ± 0.12 for a water-dodecane system, 0.98 ± 0.93 for a water-trichloroethylene (TCE) system, 2.23 ± 1.07 for water-TCE, and 25.9 ± 15.3 for a weathered LNAPL mixture-water system.
“Reported values include 0.18 ± 0.12 for a water–dodecane system and 0.98 ± 0.93 for a water–trichloroethylene (TCE) system, 2.23 ± 1.07 for water–TCE, and 25.9 ± 15.3 for a weathered LNAPL mixture–water system.”
Quote in the paperNot a substantial claim0 of 1 sources checked- cites Fang et al.
Couldn’t be matched to a paper in Crossref, so it can’t be checked.
Probably not a substantial claim. The paper’s conclusions may not depend on it. The paper may give no reason why it holds.
Premisenone givenEven very small differences in the interaction potential can significantly affect thermodynamic properties, including phase coexistence and solubilities.
“even very small differences in the interaction potential can significantly affect thermodynamic properties, including phase coexistence and solubilities.”
Quote in the paperNot a substantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it.
PremisecitationFang et al. reviewed these studies and emphasized that the composition and weathering state of the LNAPL strongly influences PFAS partitioning.
“Fang et al. reviewed these studies and emphasized that the composition and weathering state of the LNAPL strongly influences PFAS partitioning.”
Quote in the paperNot a substantial claim0 of 1 sources checked- cites Fang et al.
Couldn’t be matched to a paper in Crossref, so it can’t be checked.
It may state two separate claims as one.
InterpretationreasoningFor larger PFOS concentrations, PFOS molecules will travel together in progressively larger clusters, and therefore, the diffusion coefficient will decrease.
“For larger PFOS concentrations, PFOS molecules will travel together in progressively larger clusters, and therefore, the diffusion coefficient will decrease.”
Quote in the paperSubstantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it.
InterpretationreasoningAssuming hydronium is fully dissociated and molar concentration is a good approximation for activity, the hydronium systems considered here have a pH ranging from 2.7 to 0.7.
“if we assume that hydronium is fully dissociated and that the molar concentration is a good approximation for the activity, then the hydronium systems considered here have a pH ranging from 2.7 to 0.7.”
Quote in the paperNot a substantial claim- The authors state this as an assumption: Hydronium is fully dissociated and molar concentration is a good approximation for activity.
It may state two separate claims as one.
Interpretationown dataThe plateau region corresponds to a dip below zero in the velocity autocorrelation function, which may indicate some constrained motion.
“The plateau region corresponds to a dip below zero in the velocity autocorrelation function, which may indicate some constrained motion.”
Quote in the paperNot a substantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it.
Premisenone givenDiffusion coefficients are used to quantify the transport properties of the species of interest.
“Often, diffusion coefficients are used to quantify the transport properties of the interest.”
Quote in the paperNot a substantial claimThe quote only partly states this claim.
Study design and conductown dataThe force field used provides an acceptable description of the effect of PFOS on water.
“good agreement was observed between the experimental measurements and simulation results.”
Quote in the paperSubstantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it. The paper may give no reason why it holds.
Interpretationnone givenIn realistic systems, buffering would reduce the effective hydronium concentration and hence increase the pH.
“In realistic systems, buffering would reduce the effective hydronium concentration and hence increase the pH”
Quote in the paperNot a substantial claimProbably not a substantial claim. The paper may give no reason why it holds.
Premisenone givenThe GROMOS 54A7 force field has successfully been used in simulating relatively similar systems, including PFAS.
“The GROMOS 54A7 force field has successfully been used in simulating relatively similar systems, including PFAS”
Quote in the paperNot a substantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it. The paper may give no reason why it holds. It may state two separate claims as one.
Premisenone givenIn the long-time limit, the system can be expected to be in the diffusive regime and should be governed by the Einstein relation.
“In the long-time limit (as t → ∞), the system can be expected to be in the diffusive regime, and so should be governed by the Einstein relation”
Quote in the paperNot a substantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it.
PremisereasoningAn increase of micelle size as the hydrated radius of the counterion decreases is consistent with experimental observations on similar systems.
“An increase of micelle size as the hydrated radius of the counterion decreases is consistent with experimental observations on similar systems.”
Quote in the paperNot a substantial claimProbably not a substantial claim. It may state two separate claims as one.
Premisenone givenThe counterions were chosen because sodium ions are commonly found in the vadose zone and groundwater and have previously been studied as a PFAS counterion, while hydronium ions reflect the acidity of the soil.
“The counterions were chosen because sodium ions are commonly found in the vadose zone and groundwater and have previously been studied as a PFAS counterion, while hydronium ions reflect the acidity of the soil.”
Quote in the paperSubstantial claimProbably not a substantial claim. The paper may give no reason why it holds.
Premisenone givenThe smallest systems exhibiting relevant behaviors may entail of the order of 50,000 atoms, with about 10,000 water molecules and several hundred PFAS molecules.
“The smallest systems exhibiting relevant behaviors may entail of the order of 50,000 atoms, with about 10,000 water molecules and several hundred PFAS molecules.”
Quote in the paperNot a substantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it. The paper may give no reason why it holds.
Premisenone givenIn previous PFAS studies, the systems considered comprised ∼10,000 water molecules and up to a few hundred PFAS molecules, with tens to hundreds of nanoseconds of simulation time.
“in previous PFAS studies, the systems considered comprised ∼10,000 water molecules and up to a few hundred PFAS molecules, with tens to hundreds of nanoseconds of simulation time.”
Quote in the paperNot a substantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it. The paper may give no reason why it holds. It may state two separate claims as one.
Interpretationnone givenOccasionally micelles may trap one another for some time and move in concert, reducing the effective diffusivity even further.
“occasionally micelles may trap one another for some time and move in concert, reducing the effective diffusivity even further.”
Quote in the paperNot a substantial claimIt may state two separate claims as one. The quote only partly states this claim.
InterpretationreasoningThe closer approach and more effective screening by hydronium allows PFOS head groups to approach one another more closely, resulting in a lower curvature of the micelle surface and facilitating the formation of larger micelles.
“As a result, the heads of PFOS molecules can approach one another more closely, resulting in a lower curvature of the micelle surface and thereby facilitating the formation of larger micelles.”
Quote in the paperSubstantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it.
Study design and conductown dataResults were not significantly different when calculations were repeated with the TIP4P water model.
“however, results were not significantly different when calculations were repeated with the TIP4P water model, as shown in the Supporting Information (SI).”
Quote in the paperNot a substantial claimIt may state two separate claims as one.
InterpretationreasoningIt provides another piece of evidence to suggest that PFOS may be retained on LNAPL in soils and groundwater and may be released slowly over time into subsurface systems.
“it provides another piece of evidence to suggest that PFOS may be retained on LNAPL in soils and groundwater and may be released slowly over time into subsurface systems.”
Quote in the paperSubstantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it. The paper may give no reason why it holds.
Premisenone givenPFOS concentrations in AFFF can reach up to 1.5% by weight, depending on the foam formulation.
“However, PFOS concentrations in AFFF can reach up to 1.5% by weight, depending on the foam formulation.”
Quote in the paperNot a substantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it. The paper may give no reason why it holds.
Premisenone givenCyclohexane has in the past been used as a generic model of a LNAPL.
“Cyclohexane, which is a nonpolar molecule with poor miscibility with water, has in the past been used as a generic model of a LNAPL.”
Quote in the paperNot a substantial claimProbably not a substantial claim. The paper may give no reason why it holds. It may state two separate claims as one.
Premisenone givenPFOS is a strong acid, so the molecule is expected to be fully dissociated into a PFOS anion and a hydronium cation.
“PFOS is a strong acid, so the molecule is expected to be fully dissociated into a PFOS anion and a hydronium cation.”
Quote in the paperNot a substantial claimProbably not a substantial claim.
Study design and conductnone givenThe diffusion coefficients were calculated using trajectories for the lowest PFOS concentrations, where only small clusters are formed.
“The diffusion coefficients were calculated by using trajectories for the lowest PFOS concentrations, where only small clusters are formed.”
Quote in the paperSubstantial claimProbably not a substantial claim. The paper may give no reason why it holds.
Premisenone givenFor compounds comprising long chains such as PFOS, the time scale for equilibrated micelle formation is estimated to be of the order of hundreds of nanoseconds.
“For compounds comprising long chains such as PFOS, the time scale for equilibrated micelle formation is estimated to be of the order of hundreds of nanoseconds”
Quote in the paperNot a substantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it. It may state two separate claims as one.
Premisenone givenIn a limited number of previous studies, the sorption of PFAS in the presence of LNAPLs has been investigated, but the conclusions drawn are not consistent.
“In a limited number of previous studies, the sorption of PFAS in the presence of LNAPLs has also been investigated; , however, the conclusions drawn are not consistent.”
Quote in the paperNot a substantial claimProbably not a substantial claim. It may be too vague to check against evidence. The paper’s conclusions may not depend on it. The paper may give no reason why it holds.
Interpretationnone givenThe behavior observed is likely to be generic.
“Although the behavior observed is likely to be generic, it is important to bear in mind the limitations of the current approach.”
Quote in the paperNot a substantial claimProbably not a substantial claim. The paper’s conclusions may not depend on it. The paper may give no reason why it holds.
Premisenone givenPFOS is water-soluble, with a solubility between 570 mg L-1 and 680 mg L-1 at 20 °C in pure water.
“PFOS is water-soluble, with a solubility between 570 mg L–1 and 680 mg L–1 (at 20 °C) in pure water.”
Quote in the paperNot a substantial claim
The authors state this as an assumption.
Hydronium is fully dissociated and molar concentration is a good approximation for activity.
“if we assume that hydronium is fully dissociated and that the molar concentration is a good approximation for the activity”
The paper relies on this without support.
The simulated systems mimic the early stage conditions when AFFFs interact with entrapped LNAPL.
“The aim of our approach is to mimic the early stage conditions when AFFFs interact with entrapped LNAPL.”
The paper relies on this without support.
MD simulations depend heavily on the accuracy of the applied force fields.
“MD simulations depend heavily on the accuracy of the applied force fields, and further research is required to assess their reliability in this context.”
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Metadata
- Authors
- Sookhak Lari, K., Reinhardt, A., Warden, A. C., Rayner, J. L., & Davis, G. B.
- Affiliations
- CSIRO Environment, 7 Conlon Street, Waterford, Western Australia 6152, Australia
- University of Cambridge (GB)
- Commonwealth Scientific and Industrial Research Organisation (AU)
- Venue
- Environmental Science & Technology
- Publisher
- American Chemical Society (ACS)
- Published
- 2025-07-10
- Volume
- 59
- Issue
- 28
- Pages
- 14615-14624
- ISSN
- 0013-936X (ISSN-L)
- 1520-5851
- PMC
- PMC12288058
- OpenAlex
- W4412143252
- Semantic Scholar
- 44d75aa5857eb84ab8d45e0d47b55bddb074c9f1
- Cited by
- 11
- References
- 79
- Citations by year
- 2026: 9 · 2025: 2
- FWCI
- 2.73
- Type
- journal article
- Language
- en
- Open access
- hybrid
- doi.org
- Licence
- Locations
- Environmental Science & Technology (publishedVersion, cc-by-nc-nd)
- Europe PMC (PubMed Central) (publishedVersion, cc-by-nc-nd)
- PubMed Central (publishedVersion, cc-by-nc-nd)
- PubMed (publishedVersion)
- Apollo (University of Cambridge) (submittedVersion, cc-by)
- Apollo (cc-by)
- Funders
- Commonwealth Scientific and Industrial Research Organisation
- Topics
- Physical Sciences › Environmental Science › Environmental Chemistry › Per- and polyfluoroalkyl substances research
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Surfactants and Colloidal Systems
- Physical Sciences › Environmental Science › Environmental Chemistry › Environmental Chemistry and Analysis
- Keywords
- PFOS, light non-aqueous phase liquids, PFAS adsorption, micellization, aqueous film-forming foam, petroleum hydrocarbons, counterion effects, sodium, hydronium ion, groundwater contamination, soil contamination, water chemistry
- MeSH terms
- Adsorption, Cyclohexanes, Fluorocarbons, Water, Water Pollutants, Chemical, Alkanesulfonic Acids, Groundwater
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
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