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Molecular Dynamics Study of Crystalline Swelling of Montmorillonite as Affected by Interlayer Cation Hydration

  • Advanced Characterization of Interfaces and Thin Films
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Abstract

Swelling of montmorillonite (Mt) is an important factor for many industrial applications. In this study, crystalline swelling of alkali-metal- and alkaline-earth-metal-Mt has been studied through energy optimization and molecular dynamics simulations using the clay force field by Materials Studio 8.0. The delamination and exfoliation of Mt are primarily realized by crystalline swelling caused by the enhanced interlayer cation hydration. The initial position of the interlayer cations and water molecules is the dominated factor for the accuracy of the Mt simulations. Crystalline swelling can be carried out in alkali-metal-Mt and Mg-Mt but with difficulty in Ca-Mt, Sr-Mt and Ba-Mt. The crystalline swelling capacity values are in the order Na-Mt > K-Mt > Cs-Mt > Mg-Mt. This order of crystalline swelling of Mt in the same group can be attributed to the differences between the interlayer cation hydration strengths. In addition, the differences in the crystalline swelling between the alkali-metal-Mt and alkaline-earth-metal-Mt can be primarily attributed to the valence of the interlayer cations.

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Acknowledgements

The financial support of this work from the National Natural Science Foundation of China under the Project Nos. 51474167, 51674183 and 51474011 is gratefully acknowledged.

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Authors and Affiliations

  1. College of Mining Engineering, Taiyuan University of Technology, Taiyuan, 030024, China

    Hongliang Li, Xianshu Dong & Yunliang Zhao

  2. School of Resources and Environmental Engineering, Wuhan University of Technology, Luoshi Road 122, Wuhan, 430070, Hubei, China

    Shaoxian Song

  3. School of Materials Science and Engineering, Anhui University of Science and Technology, Shungeng Road 168, Huainan, 232001, Anhui, China

    Fanfei Min

  4. Jinagxi University of Science and Technology, Ganzhou, 341000, China

    Chenliang Peng

  5. Doctorado Institucional de Ingenieria y Ciencia de Materiales, Universidad Autonoma de San Luis Potosi, Av. Sierra Leona 530, C.P. 78210, San Luis Potosí, Mexico

    Yuri Nahmad

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  1. Hongliang Li
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Correspondence to Shaoxian Song.

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Li, H., Song, S., Dong, X. et al. Molecular Dynamics Study of Crystalline Swelling of Montmorillonite as Affected by Interlayer Cation Hydration. JOM 70, 479–484 (2018). https://doi.org/10.1007/s11837-017-2666-2

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  • DOI: https://doi.org/10.1007/s11837-017-2666-2

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