Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 环境纳米材料实验室

	Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces
	He, Guangzhi; Zhang, Meiyi; Zhou, Qin; Pan, Gang
刊名	CHEMOSPHERE
	2015-08
卷号	134 期号:1 页码:272-278
关键词	Perfluorinated compounds Interfacial behavior Assembling structure Environmental factors Concentration effect Salinity effect
英文摘要	Concentration and salinity conditions are the dominant environmental factors affecting the behavior of perfluorinated compounds (PFCs) on the surfaces of a variety of solid matrices (suspended particles, sediments, and natural minerals). However, the mechanism has not yet been examined at molecular scales. Here, the structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces induced by changes of the concentration level of PFOS and salt condition was investigated using molecular dynamics (MD) simulations. At low and intermediate concentrations all PFOS molecules directly interacted with the rutile (110) surface mainly by the sulfonate headgroups through electrostatic attraction, yielding a typical monolayer structure. As the concentration of PFOS increased, the molecules aggregated in a complex multi-layered structure, where an irregular assembling configuration was adsorbed on the monolayer structure by the van der Waals interactions between the perfluoroalkyl chains. When adding CaCl2 to the system, the multi-layered structure changed to a monolayer again, indicating that the addition of CaCl2 enhanced the critical concentration value to yield PFOS multilayer assemblies. The divalent Ca2+ substituted for monovalent K+ as the bridging counterion in PFOS adsorption. MD simulation may trigger wide applications in study of perfluorinated compounds (PFCs) from atomic/molecular scale. (C) 2015 Elsevier Ltd. All rights reserved.
研究领域[WOS]	Environmental Sciences
WOS记录号	WOS:000356549500037
公开日期	2016-03-15
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/32713]
专题	生态环境研究中心_环境纳米材料实验室
推荐引用方式 GB/T 7714	He, Guangzhi,Zhang, Meiyi,Zhou, Qin,et al. Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces[J]. CHEMOSPHERE,2015,134(1):272-278.
APA	He, Guangzhi,Zhang, Meiyi,Zhou, Qin,&Pan, Gang.(2015).Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces.CHEMOSPHERE,134(1),272-278.
MLA	He, Guangzhi,et al."Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces".CHEMOSPHERE 134.1(2015):272-278.