title: Experimental and molecular dynamic simulation study of perfluorooctane sulfonate adsorption on soil and sediment components.
abstract: 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.
authors.affiliation: State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China. Electronic address: zhangruim07@163.com.
authors.forename: Ruiming
authors.initials: R
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Yan
authors.affiliation: State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China. Electronic address: cyjing@rcees.ac.cn.
authors.forename: Chuanyong
authors.initials: C
authors.lastname: Jing
mesh_terms: D000327:Adsorption; D017738:Alkanesulfonic Acids / Q000737:chemistry*; D003198:Computer Simulation; D004785:Environmental Pollutants / Q000737:chemistry; D005466:Fluorocarbons / Q000737:chemistry*; D019015:Geologic Sediments / Q000737:chemistry*; D008962:Models, Theoretical; D012987:Soil / Q000737:chemistry*
chemical_list: D017738:Alkanesulfonic Acids; D004785:Environmental Pollutants; D005466:Fluorocarbons; D012987:Soil; C076994:perfluorooctane sulfonic acid
keywords: Adsorption; Humic/fulvic acid; Humin/kerogen; Molecular dynamics; PFOS