4.7 Article

Adsorption behavior of benzene on clay mineral surfaces at different temperatures and air humidity based on molecular simulation

期刊

APPLIED CLAY SCIENCE
卷 243, 期 -, 页码 -

出版社

ELSEVIER
DOI: 10.1016/j.clay.2023.107068

关键词

Benzene; Clay minerals; Adsorption; Grand Monte Carlo method; Air humidity

向作者/读者索取更多资源

Benzene adsorption behavior on clay mineral surfaces plays a significant role in its migration and retention in soils. The adsorption mechanisms were investigated through Grand Monte Carlo (GCMC) simulations under various temperatures and air humidity. The results show that benzene forms multiple layers on mineral surfaces, and the temperature has an impedance effect on benzene adsorption due to its temperature-dependent chemical potential. Humidity inhibits benzene adsorption differently due to different surface hydration behavior and competitive adsorption between water and benzene.
Benzene poses a severe threat to human health due to its prevalence and carcinogenicity. The adsorption behavior of benzene on clay mineral surfaces is significant to its migration and retention in soils. Therefore, it is crucial to understand the mechanism of benzene adsorption behavior under different environmental conditions. In this study, a series of Grand Monte Carlo (GCMC) simulations were performed to obtain benzene isotherms on clay under various temperatures and air humidity. The adsorption mechanisms were investigated via analysis of the distribution of interaction energy, density, and orientation of adsorbed benzene and water. Results show that benzene form multiple layers on mineral surfaces, and surfaces have a great impact on the first layer of adsorbed benzene. The impedance effect of temperature on benzene adsorption is attributed to the temperature-dependent chemical potential of benzene, but not the interaction between benzene and surfaces, which is slightly temperature-reliant. Humidity shows different inhibition effects on benzene adsorption due to different surface hydration behavior and competitive adsorption between water and benzene. Benzene tends to be adsorbed on hollow sites on kaolinite surfaces, which is the same as water. The surface cations on montmorillonite and mica are significant to benzene and water adsorption, and their density distribution causes different competitive adsorption behavior.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.7
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据