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

Journal of Environmental Sciences (China)

Volumn 29, Issue , 2015, Pages 131-138

  Zhang, Ruiming ^a   Yan, Wei ^a   Jing, Chuanyong ^a  

^a RESEARCH CENTER FOR ECO ENVIRONMENTAL SCIENCES   (China)

Author keywords

Adsorption; Humic fulvic acid; Humin kerogen; Molecular dynamics; PFOS

Indexed keywords

BIOGEOCHEMISTRY; DYNAMICS; HYDROPHOBICITY; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS; SEDIMENTS; SILICA; SOILS;

ADSORPTION MECHANISM; BATCH ADSORPTION EXPERIMENTS; ELECTROSTATIC REPULSION; HUMIN/KEROGEN; INORGANIC COMPONENTS; PERFLUOROOCTANE SULFONATES; PFOS; SOIL ORGANIC MATTERS;

ADSORPTION;

ADSORPTION; FULVIC ACID; HUMIC ACID; KEROGEN; MOLECULAR ANALYSIS; SOIL ORGANIC MATTER; SULFONATE;

ALKANESULFONIC ACID; FLUOROCARBON; PERFLUOROOCTANESULFONIC ACID; POLLUTANT; SOIL;

ADSORPTION; CHEMISTRY; COMPUTER SIMULATION; POLLUTANT; SEDIMENT; SOIL; THEORETICAL MODEL;

ADSORPTION; ALKANESULFONIC ACIDS; COMPUTER SIMULATION; ENVIRONMENTAL POLLUTANTS; FLUOROCARBONS; GEOLOGIC SEDIMENTS; MODELS, THEORETICAL; SOIL;

EID: 84924230130     PISSN: 10010742     EISSN: 18787320     Source Type: Journal    
DOI: 10.1016/j.jes.2014.11.001     Document Type: Article

References (36)

1. Aquino A.J.A., Tunega D., Pašalić H., Schaumann G.E., Haberhauer G., Gerzabek M.H., et al. Molecular dynamics simulations of water molecule-bridges in polar domains of humic acids. Environ. Sci. Technol. 2011, 45(19):8411-8419.
2. Beach S.A., Newsted J.L., Coady K., Giesy J.P. Ecotoxicological evaluation of perfluorooctanesulfonate (PFOS). Rev. Environ. Contam. Toxicol. 2006, 186:133-174.
3. Betts K.S. Perfluoroalkyl acids: what is the evidence telling us?. Environ. Health Perspect. 2007, 115(5):250-266.
4. Betts K.S. Not immune to PFOS effects?. Environ. Health Perspect. 2008, 116(7):A290.
5. Chen H., Zhang C., Yu Y.X., Han J.B. Sorption of perfluorooctane sulfonate (PFOS) on marine sediments. Mar. Pollut. Bull. 2012, 64(5):902-906.
6. Chen L.D., Lai C.Z., Granda L.P., Fierke M.A., Mandal D., Stein A., et al. Fluorous membrane ion-selective electrodes for perfluorinated surfactants: trace level detection and in-situ monitoring of adsorption. Anal. Chem. 2013, 85(15):7471-7477.
7. 2+ on restricted phyllomorphous clay. Langmuir 2006, 22(16):6863-6873.
8. Gump B.B., Wu Q., Dumas A.K., Kannan K. Perfluorochemical (PFC) exposure in children: associations with impaired response inhibition. Environ. Sci. Technol. 2011, 45(19):8151-8159.
9. Han W., Luo L., Zhang S.Z. Adsorption of tetrabromobisphenol A on soils: contribution of soil components and influence of soil properties. Colloids Surf. A Physicochem. Eng. Asp. 2013, 428:60-64.
10. He G.Z., Pan G., Zhang M.Y. Assembling structures and dynamics properties of perfluorooctane sulfonate (PFOS) at water-titanium oxide interfaces. J. Colloid Interface Sci. 2013, 405:189-194.
11. Higgins C.P., Luthy R.G. Sorption of perfluorinated surfactants on sediments. Environ. Sci. Technol. 2006, 40(23):7251-7256.
12. Higgins C.P., Luthy R.G. Modeling sorption of anionic surfactants onto sediment materials: an a priori approach for perfluoroalkyl surfactants and linear alkylbenzene sulfonates. Environ. Sci. Technol. 2007, 41(9):3254-3261.
13. Howard J.A.K., Hoy V.J., O'Hagan D., Smith G.T. How good is fluorine as a hydrogen bond acceptor?. Tetrahedron 1996, 52(38):12613-12622.
14. Hu Y.F., Lü W.J., Shang Y.Z., Liu H.L., Wang H.L., Suh S.H. DMSO transport across water/hexane interface by molecular dynamics simulation. Ind. Eng. Chem. Res. 2013, 52(19):6550-6558.
15. Johnson R.L., Anschutz A.J., Smolen J.M., Simcik M.F., Penn R.L. The adsorption of perfluorooctane sulfonate onto sand, clay, and iron oxide surfaces. J. Chem. Eng. Data 2007, 52(4):1165-1170.
16. Kang S.H., Xing B.S. Phenanthrene sorption to sequentially extracted soil humic acids and humins. Environ. Sci. Technol. 2005, 39(1):134-140.
17. Kannan K., Yun S.H., Rudd R.J., Behr M. High concentrations of persistent organic pollutants including PCBs, DDT, PBDEs and PFOS in little brown bats with white-nose syndrome in New York, USA. Chemosphere 2010, 80(6):613-618.
18. Liu P., Zhu D.Q., Zhang H., Shi X., Sun H.Y., Dang F. Sorption of polar and nonpolar aromatic compounds to four surface soils of eastern China. Environ. Pollut. 2008, 156(3):1053-1060.
19. Luebker D.J., York R.G., Hansen K.J., Moore J.A., Butenhoff J.L. Neonatal mortality from in utero exposure to perfluorooctanesulfonate (PFOS) in Sprague-Dawley rats: dose-response, and biochemical and pharamacokinetic parameters. Toxicology 2005, 215(1-2):149-169.
20. Luo L., Zhang S.Z., Ma Y.B. Evaluation of impacts of soil fractions on phenanthrene sorption. Chemosphere 2008, 72(6):891-896.
21. Mikutta R., Kleber M., Kaiser K., Jahn R. Review: organic matter removal from soils using hydrogen peroxide, sodium hypochlorite, and disodium peroxodisulfate. Soil Sci. Soc. Am. J. 2005, 69(1):120-135.
22. Nakayama S.F., Strynar M.J., Reiner J.L., Delinsky A.D., Lindstrom A.B. Determination of perfluorinated compounds in the upper Mississippi river basin. Environ. Sci. Technol. 2010, 44(11):4103-4109.
23. Nelson J.W., Hatch E.E., Webster T.F. Exposure to polyfluoroalkyl chemicals and cholesterol, body weight, and insulin resistance in the general US population. Environ. Health Perspect. 2010, 118(2):197-202.
24. Ochoa-Herrera V., Sierra-Alvarez R. Removal of perfluorinated surfactants by sorption onto granular activated carbon, zeolite and sludge. Chemosphere 2008, 72(10):1588-1593.
25. Plimpton S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 1995, 117(1):1-19.
26. Shi X., Ji L.L., Zhu D.Q. Investigating roles of organic and inorganic soil components in sorption of polar and nonpolar aromatic compounds. Environ. Pollut. 2010, 158(1):319-324.
27. Sun H. COMPASS: an ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds. J. Phys. Chem. B 1998, 102(38):7338-7364.
28. 60. Chemosphere 2013, 92(4):429-434.
29. Tang C.Y., Shiang Fu Q., Gao D., Criddle C.S., Leckie J.O. Effect of solution chemistry on the adsorption of perfluorooctane sulfonate onto mineral surfaces. Water Res. 2010, 44(8):2654-2662.
30. Verlet L. Computer "Experiments" on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules. Phys. Rev. 1967, 159(1):98-103.
31. Wang X.L., Guo X.Y., Yang Y., Tao S., Xing B.S. Sorption mechanisms of phenanthrene, lindane, and atrazine with various humic acid fractions from a single soil sample. Environ. Sci. Technol. 2011, 45(6):2124-2130.
32. You C., Jia C.X., Pan G. Effect of salinity and sediment characteristics on the sorption and desorption of perfluorooctane sulfonate at sediment-water interface. Environ. Pollut. 2010, 158(5):1343-1347.
33. Zhang K.L., Huang J., Yu G., Zhang Q.W., Deng S.B., Wang B. Destruction of perfluorooctane sulfonate (PFOS) and perfluorooctanoic acid (PFOA) by ball milling. Environ. Sci. Technol. 2013, 47(12):6471-6477.
34. Zhao Q., Burns S.E. Molecular dynamics simulation of secondary sorption behavior of montmorillonite modified by single chain quaternary ammonium cations. Environ. Sci. Technol. 2012, 46(7):3999-4007.
35. Zhao Q., Burns S.E. Modeling sorption and diffusion of organic sorbate in hexadecyltrimethylammonium-modified clay nanopores-a molecular dynamics simulation study. Environ. Sci. Technol. 2013, 47(6):2769-2776.
36. Zhao T.T., Xu G.Y., Yuan S.L., Chen Y.J., Yan H. Molecular dynamics study of alkyl benzene sulfonate at air/water interface: effect of inorganic salts. J. Phys. Chem. B 2010, 114(15):5025-5033.