Molecular dynamics simulations of hydration shell on montmorillonite (001) in water |
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| Authors: | Hao Yi Xian Zhang Yunliang Zhao Lingyun Liu Shaoxian Song |
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| Affiliation: | 1. School of Resources and Environmental Engineering, Wuhan University of Technology, Wuhan, Hubei, China;2. Hubei Key Laboratory of Mineral Resources Processing and Environment, Wuhan, Hubei, China;3. Hubei Provincial Collaborative Innovation Center for High Efficient Utilization of Vanadium Resources, Wuhan, Hubei, China;4. School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan, Anhui, China |
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| Abstract: | Molecular dynamics simulations (MDS) of montmorillonite (001)/water interface system were used for studying the hydration shell on the montmorillonite surface in this work. The study was performed on the simulation of concentration profile and self‐diffusion coefficients. The results have shown that there was a hydration shell on the surface with the thickness of approximately 1.74 nm, which was composed of six ordered water molecule layers, including ordered layers and transition layers. The water molecules in the shell were closely and orderly arranged than those in bulk water, leading to a higher concentration of water molecules. Copyright © 2016 John Wiley & Sons, Ltd. |
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| Keywords: | montmorillonite hydration shell molecular dynamics simulation concentration profile self‐diffusion coefficient |
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