Assembling structures and dynamics properties of perfluorooctane sulfonate (PFOS) at water–titanium oxide interfaces

He, Guo‐Zhong; Pan, Gang; Zhang, Meiyi

doi:10.1016/j.jcis.2013.05.003

Cited by 24 publications

(21 citation statements)

References 42 publications

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“…The hydrogen bonds involved in PFOA sorption were derived from the reaction of PFOA carboxyl and functional groups (e.g., containing O or N) in the soil fractions, because C−F chains repel water molecules. 48 Moreover, there was a competitive sorption between water molecules and PFOA, with limited impact (<30%) of urea on PFOA sorption due to the capture of water molecules by the functional groups in the soil fractions (via the formation of hydrogen bonds). 25,44 To further investigate the mechanism of PFOA sorption, the Fourier-transform infrared spectroscopy (FTIR) spectra of the soil fractions with and without PFOA were analyzed.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Mechanism and Implication of the Sorption of Perfluorooctanoic Acid by Varying Soil Size Fractions

Xiang

Xiao

et al. 2018

J. Agric. Food Chem.

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Sorption of perfluorooctanoic acid (PFOA), a toxic and persistent organic pollutant, by various size fractions of an agricultural soil at environmentally relevant concentrations was evaluated. PFOA sorption to all fractions involved both film diffusion and intraparticle diffusion with the rate-limiting step by the latter. PFOA isotherm data fitted a linear model. Organic matter (OM), cation exchange capacity, pore volume, and the Brunauer−Emmett−Teller area played key roles in PFOA sorption. The sorption capacity followed the order of humic acid > clay (0.15−4.4 mm) > fine silt (1.9−39.8 mm) > coarse silt (17.3−79.4 mm) > fine sand (45.7−316.2 mm) > coarse sand (120−724.4 mm), opposite to their contributions to overall PFOA sorption due to the influence of their percentage weight in the original soil. Percentage OM content was the dominant factor controlling the fraction contributions to overall PFOA sorption, demonstrating influence of the hydrophobic force on sorption. PFOA should be highly mobile and bioavailable in soil-crop systems due to the low log K oc values.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Mechanism and Implication of the Sorption of Perfluorooctanoic Acid by Varying Soil Size Fractions

Xiang

Xiao

et al. 2018

J. Agric. Food Chem.

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“…The velocity Verlet algorithm was used to integrate the equations of motion . Initial velocities were randomly assigned according to a Boltzmann distribution, then used as current. The Ewald summation method was used to calculate the electrostatic interactions, and the atom-based summation method with a cutoff distance of 9.5 Å was chosen to handle the van der Waals interactions .…”

Section: Experimental Sectionmentioning

confidence: 99%

Multifunctional Fe₃O₄@SiO₂–Au Satellite Structured SERS Probe for Charge Selective Detection of Food Dyes

Sun

et al. 2016

ACS Appl. Mater. Interfaces

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Nanofabrication of multifunctional surface-enhanced Raman scattering (SERS) substrates is strongly desirable but currently remains a challenge. The motivation of this study was to design such a substrate, a versatile core−satellite Fe 3 O 4 @SiO 2 −Au (FA) hetero-nanostructure, and demonstrate its use for chargeselective detection of food dye molecules as an exemplary application. Our experimental results and three-dimensional finite difference time domain (FDTD) simulation suggest that tuning the Au nanoparticle (NP) gap to sub-10 nm, which could be readily accomplished, substantially enhanced the Raman signals. Further layer-by-layer deposition of a charged polyelectrolyte on this magnetic SERS substrate induced active adsorption and selective detection of food dye molecules of opposite charge on the substrates. Molecular dynamics (MD) simulations suggest that the selective SERS enhancement could be attributed to the high affinity and close contact (within a 20 Å range) between the substrate and molecules. Density function theory (DFT) calculations confirm the charge transfer from food dye molecules to Au NPs via the polyelectrolytes. This multifunctional SERS platform provides easy separation and selective detection of charged molecules from complex chemical mixtures.

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“…Equilibration and subsequent simulations were conducted in the canonical (NVT) ensemble. The system temperature was maintained at 298 K using the Andersen thermostat with an integration time step of 1.0 fs (He et al, 2013). The equations of motion were integrated using the velocity Verlet algorithm (Verlet, 1967).…”

Section: Simulationmentioning

confidence: 99%

“…The equations of motion were integrated using the velocity Verlet algorithm (Verlet, 1967). Initial velocities were randomly assigned according to the Boltzmann distribution (He et al, 2013), then used as the current velocity. The electrostatic interactions were calculated with the Ewald summation method (Plimpton, 1995), and the van der Waals interactions were handled by atom-based summation method with a cutoff distance of 9.5 Å (Zhao et al, 2010).…”

Section: Simulationmentioning

confidence: 99%

Experimental and molecular dynamic simulation study of perfluorooctane sulfonate adsorption on soil and sediment components

Zhang

Yan

Jing

2015

Journal of Environmental Sciences

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Soil and sediment play a crucial role in the fate and transport of perfluorooctane sulfonate (PFOS) in the environment. However, the molecular mechanisms of major soil/sediment components on PFOS adsorption remain unclear. This study experimentally isolated three major components in soil/sediment: humin/kerogen, humic/fulvic acid (HA/FA), and inorganic component after removing organics, and explored their contributions to PFOS adsorption using batch adsorption experiments and molecular dynamic simulations. The results suggest that the humin/kerogen component dominated the PFOS adsorption due to its aliphatic features where hydrophobic effect and phase transfer are the primary adsorption mechanism.Compared with the humin/kerogen, the HA/FA component contributed less to the PFOS adsorption because of its hydrophilic and polar characteristics. The electrostatic repulsion between the polar groups of HA/FA and PFOS anions was attributable to the reduced PFOS adsorption. When the soil organic matter was extracted, the inorganic component also plays a non-negligible role because PFOS molecules might form surface complexes on SiO 2 surface.The findings obtained in this study illustrate the contribution of organic matters in soils and sediments to PFOS adsorption and provided new perspective to understanding the adsorption process of PFOS on micro-interface in the environment.

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Assembling structures and dynamics properties of perfluorooctane sulfonate (PFOS) at water–titanium oxide interfaces

Cited by 24 publications

References 42 publications

Mechanism and Implication of the Sorption of Perfluorooctanoic Acid by Varying Soil Size Fractions

Mechanism and Implication of the Sorption of Perfluorooctanoic Acid by Varying Soil Size Fractions

Multifunctional Fe₃O₄@SiO₂–Au Satellite Structured SERS Probe for Charge Selective Detection of Food Dyes

Experimental and molecular dynamic simulation study of perfluorooctane sulfonate adsorption on soil and sediment components

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Assembling structures and dynamics properties of perfluorooctane sulfonate (PFOS) at water–titanium oxide interfaces

Cited by 24 publications

References 42 publications

Mechanism and Implication of the Sorption of Perfluorooctanoic Acid by Varying Soil Size Fractions

Mechanism and Implication of the Sorption of Perfluorooctanoic Acid by Varying Soil Size Fractions

Multifunctional Fe3O4@SiO2–Au Satellite Structured SERS Probe for Charge Selective Detection of Food Dyes

Experimental and molecular dynamic simulation study of perfluorooctane sulfonate adsorption on soil and sediment components

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Product

Resources

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Multifunctional Fe₃O₄@SiO₂–Au Satellite Structured SERS Probe for Charge Selective Detection of Food Dyes