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

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 环境化学与生态毒理学国家重点实验室

	Experimental and molecular dynamic simulation study of perfluorooctane sulfonate adsorption on soil and sediment components
	Zhang, Ruiming; Yan, Wei; Jing, Chuanyong
刊名	JOURNAL OF ENVIRONMENTAL SCIENCES-CHINA
	2015-03-01
卷号	29 页码:131-138
关键词	Humic/fulvic acid Humin/kerogen PFOS Adsorption Molecular dynamics
英文摘要	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 SiO2 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. (C) 2014 The Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences.
研究领域[WOS]	Environmental Sciences
WOS记录号	WOS:000352181300015
公开日期	2016-03-15
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/32573]
专题	生态环境研究中心_环境化学与生态毒理学国家重点实验室
推荐引用方式 GB/T 7714	Zhang, Ruiming,Yan, Wei,Jing, Chuanyong. Experimental and molecular dynamic simulation study of perfluorooctane sulfonate adsorption on soil and sediment components[J]. JOURNAL OF ENVIRONMENTAL SCIENCES-CHINA,2015,29:131-138.
APA	Zhang, Ruiming,Yan, Wei,&Jing, Chuanyong.(2015).Experimental and molecular dynamic simulation study of perfluorooctane sulfonate adsorption on soil and sediment components.JOURNAL OF ENVIRONMENTAL SCIENCES-CHINA,29,131-138.
MLA	Zhang, Ruiming,et al."Experimental and molecular dynamic simulation study of perfluorooctane sulfonate adsorption on soil and sediment components".JOURNAL OF ENVIRONMENTAL SCIENCES-CHINA 29(2015):131-138.