Structure and dynamics of Cs+ in kaolinite: Insights from molecular dynamics simulations

Zhongcun Chen,Yaolin Zhao, Xuewen Xu,Chunli Liu,Lin Yang

Computational Materials Science（2020）

引用 12|浏览8

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摘要

•The diffusion behavior of Cs+ in kaolinite is investigated by MD method.•Elevating temperature facilitates the adsorption of Cs+ and increases diffusion coefficient.•Compared with monovalent cations, bivalent cations have a greater influence on Cs+ adsorption percent.

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关键词

Cs+,Adsorption,Diffusion,Kaolinite,Molecular dynamics

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