文献类型：期刊文献

英文题名：A simple empirical model for phenanthrene adsorption on soil clay minerals

作者：Zhao, Nan[1];Ju, Feng[1];Song, Quanwei[2,3];Pan, Hui[1];Ling, Hao[1]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]State Key Lab Petr Pollut Control, Beijing 102206, Peoples R China;[3]CNPC Res Inst Safety & Environm Technol, Beijing 102206, Peoples R China

年份：2022

卷号：429

外文期刊名：JOURNAL OF HAZARDOUS MATERIALS

收录：;EI(收录号：20220611594926);WOS:【SCI-EXPANDED(收录号:WOS:000752477200001)】；

基金：This study was supported by the National Key R&D Program of China (Grant No. 2019YFC1806004) and the Shanghai Sailing Program (No. 19YF1410800).

语种：英文

外文关键词：soil clay minerals; phenanthrene (Phe) adsorption; mechanism; molecular simulation; empirical model

摘要：Soil clay minerals are effective substrate adsorbents of polycyclic aromatic hydrocarbons (PAHs) in natural soil. The adsorbed PAHs result in long-term contamination of soils. In this paper, a typical PAH phenanthrene (Phe) and nine high purity clay minerals are selected as representative PAH pollutants and adsorbents, respectively. A series of experiments have been conducted to disclose the relationship between the Phe adsorption effect of these clay minerals and their physical properties, including specific surface area (SSA), cation exchange capacity (CEC) and contact angle (CA). Molecular simulation methods are performed to explore the mechanism of clay mineral structure on Phe adsorption at the molecular level. Density functional theory (DFT) calculation suggests that the adsorption of Phe on clay minerals is mainly due to the van der Waals effect. The strength of the O-H-pi effect is greater than that of the hydrophobic effect of Phe adsorption. Molecular dynamic (MD) simulations imply that the hydration effect of cations hinders the Phe hydrophobic adsorption by occupying the adsorption sites. Based on the mechanism explored, a simple empirical model is proposed, and the adsorption distribution coefficient Kd of clay mineral and water phases can be precisely predicted by the three physical properties of clay minerals, without rigorous quantitative analysis of soil clay minerals.