Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces
作者： Guangzhi He , Meiyi Zhang , Qin Zhou , Gang Pan
DOI: 10.1016/J.CHEMOSPHERE.2015.04.056
关键词:
摘要: Concentration and salinity conditions are the dominant environmental factors affecting behavior of perfluorinated compounds (PFCs) on surfaces a variety solid matrices (suspended particles, sediments, natural minerals). However, mechanism has not yet been examined at molecular scales. Here, structural transformation perfluorooctane sulfonate (PFOS) water/rutile interfaces induced by changes concentration level PFOS salt condition was investigated using dynamics (MD) simulations. At low intermediate concentrations all molecules directly interacted with rutile (110) surface mainly headgroups through electrostatic attraction, yielding typical monolayer structure. As increased, aggregated in complex multi-layered structure, where an irregular assembling configuration adsorbed structure van der Waals interactions between perfluoroalkyl chains. When adding CaCl2 to system, changed again, indicating that addition enhanced critical value yield multilayer assemblies. The divalent Ca2+ substituted for monovalent K+ as bridging counterion adsorption. MD simulation may trigger wide applications study from atomic/molecular scale.
core.ac.uk
harvard.edu
rcees.ac.cn
irgrid.ac.cn
elsevier.com参考文章(39)
Kalliat T. Valsaraj, Preeti M. Jain, Joe Smith, Reusable adsorbents for dilute solution separation Separation and Purification Technology. ,(1999)
Qin Zhou, Gang Pan, Jun Zhang, Effective sorption of perfluorooctane sulfonate (PFOS) on hexadecyltrimethylammonium bromide immobilized mesoporous SiO2 hollow sphere. Chemosphere. ,vol. 90, pp. 2461- 2466 ,(2013) , 10.1016/J.CHEMOSPHERE.2012.11.009
Gang Pan, Chun You, Sediment-water distribution of perfluorooctane sulfonate (PFOS) in Yangtze River Estuary. Environmental Pollution. ,vol. 158, pp. 1363- 1367 ,(2010) , 10.1016/J.ENVPOL.2010.01.011
Deming Zhao, Jie Cheng, Chad D. Vecitis, Michael R. Hoffmann, Sorption of Perfluorochemicals to Granular Activated Carbon in the Presence of Ultrasound Journal of Physical Chemistry A. ,vol. 115, pp. 2250- 2257 ,(2011) , 10.1021/JP111784K
Qingzhong Yuan, R. Ravikrishna, K.T. Valsaraj, Reusable adsorbents for dilute solution separation. 5. Photodegradation of organic compounds on surfactant-modified titania Separation and Purification Technology. ,vol. 24, pp. 309- 318 ,(2001) , 10.1016/S1383-5866(01)00136-8
Fei Wang, Kaimin Shih, Adsorption of perfluorooctanesulfonate (PFOS) and perfluorooctanoate (PFOA) on alumina: Influence of solution pH and cations Water Research. ,vol. 45, pp. 2925- 2930 ,(2011) , 10.1016/J.WATRES.2011.03.007
B. Prathab, Tejraj M. Aminabhavi, R. Parthasarathi, P. Manikandan, V. Subramanian, Molecular modeling and atomistic simulation strategies to determine surface properties of perfluorinated homopolymers and their random copolymers Polymer. ,vol. 47, pp. 6914- 6924 ,(2006) , 10.1016/J.POLYMER.2006.07.034
B. Prathab, V. Subramanian, T.M. Aminabhavi, Molecular dynamics simulations to investigate polymer–polymer and polymer–metal oxide interactions ☆ Polymer. ,vol. 48, pp. 409- 416 ,(2007) , 10.1016/J.POLYMER.2006.11.014
Andreas Kornherr, Andreas Tortschanoff, Erwin Portuondo-Campa, Frank van Mourik, Majed Chergui, Gerhard Zifferer, Modelling of aqueous solvation of eosin Y at the rutile TiO2(110)/water interface Chemical Physics Letters. ,vol. 430, pp. 375- 379 ,(2006) , 10.1016/J.CPLETT.2006.09.014
Qiaoying Zhang, Shubo Deng, Gang Yu, Jun Huang, Removal of perfluorooctane sulfonate from aqueous solution by crosslinked chitosan beads: sorption kinetics and uptake mechanism. Bioresource Technology. ,vol. 102, pp. 2265- 2271 ,(2011) , 10.1016/J.BIORTECH.2010.10.040