文献类型：会议论文

中文题名：Molecular insights on the adsorption of polycyclic aromatic hydrocarbons(PAHs)on typical soil clay minerals

作者：Nan Zhao[1];Yixin Tan[1];Feng Ju[1];Hui Pan[1];Zhihe Tang[1];Hao Ling[1];

机构：[1]State Key Laboratory of Chemical Engineering,School of Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China;

会议论文集：第七届土壤与地下水学术研讨会论文集

会议日期：20201100

会议地点：上海

主办单位：中国环境科学学会;华东理工大学

语种：英文

中文关键词：Polycyclic aromatic hydrocarbons;Soil clay minerals;Adsorption;Monte Carlo;Molecular

摘要：The role of soil clay minerals is often ignored in the study of the polycyclic aromatic hydrocarbons(PAHs)adsorption in soil.In this work,Monte Carlo(MC)and molecular dynamics(MD)simulations are used to study the adsorption of PAHs on several typical soil clay mineral surface(kaolinite(0 0 1)and(0 0-1),pyrophyllite,mica and montmorillonite).The interaction between PAHs and mineral surfaces include van der Waals interaction and cation-π interaction.The bridging oxygen atom on the mineral surface is the main site of hydrophobic interaction with PAHs.The cation-π effect,which increases with the electrical charge of cations,can significantly enhance the adsorption energy without water.What's more,with the increase of the number of aromatic rings,the adsorption on clay minerals enhance.In water environment,however,a layer of water molecules is formed close to the kaolinite(0 0 1)surface,which reduces the adsorption of PAHs.The self-diffusion coefficient(D)of PAHs in Ca2+-montmorillonite is larger than that in K+-mica,due to the different hydration properties of mineral cations.These findings reveal the adsorption mechanism of PAHs on typical clay minerals surface at molecular scale and provide a new perspective for soil adsorption of PAHs.