吸附
粘土矿物
菲
化学
范德瓦尔斯力
阳离子交换容量
土壤水分
化学工程
环境化学
矿物学
有机化学
分子
地质学
土壤科学
工程类
作者
Nan Zhao,Feng Ju,Quanwei Song,Hui Pan,Hao Ling
标识
DOI:10.1016/j.jhazmat.2021.127849
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-π 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.
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