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    Layer Charge Effects on Adsorption and Diffusion of Water and Ions in Interlayers and on External Surfaces of Montmorillonite

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    Type
    Article
    Authors
    Yang, Yafan
    Nair, Arun Kumar Narayanan cc
    Sun, Shuyu cc
    KAUST Department
    Computational Transport Phenomena Lab
    Earth Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2019-10-28
    Online Publication Date
    2019-10-28
    Print Publication Date
    2019-11-21
    Embargo End Date
    2020-01-01
    Permanent link to this record
    http://hdl.handle.net/10754/660412
    
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    Abstract
    Molecular simulations using classical force fields were performed to study the adsorption and diffusion properties of water and ions in the high-charge (Arizona-type) montmorillonite clays with varying relative humidity (RH) at 298.15 K. The simulation results of basal distances derived from swelling free energy curves and of water uptake are in good agreement with experiments. Overall, the simulated self-diffusion coefficients of the interlayer species are in reasonable agreement with experiments and lower than those estimated for the external surfaces. Influence of the magnitude of the layer charge was studied by comparing these simulation results with those obtained for the low-charge (Wyoming-type) montmorillonite clays. Most importantly, these comparisons confirm the experimental finding that the high-charge clay generally shifts swelling transitions toward lower RH values. Therefore, the adsorption and dynamics of water and ions are significantly different in the low- A nd high-charge clays near the transition RH values. We find that the amount of water in an interlayer hydration state is mostly independent of the layer charge, probably due to steric reasons. In contrast, the externally adsorbed water content increases with increasing layer charge. Furthermore, the mobility of water and ions is generally lower in the high-charge montmorillonite than in the corresponding low-charge system. However, mobility of cations in the mesopores of high-charge montmorillonite is typically higher than that of the corresponding low-charge system which might be attributed to the presence of the tetrahedral substitutions in the latter case.
    Citation
    Yang, Y., Narayanan Nair, A. K., & Sun, S. (2019). Layer Charge Effects on Adsorption and Diffusion of Water and Ions in Interlayers and on External Surfaces of Montmorillonite. ACS Earth and Space Chemistry. doi:10.1021/acsearthspacechem.9b00236
    Sponsors
    This publication is partly based upon work supported by the KAUST Office of Sponsored Research (OSR) under Award No. 2993. Y.Y. and A.K.N.N. thank KAUST for providing computer time.
    Publisher
    American Chemical Society (ACS)
    Journal
    ACS Earth and Space Chemistry
    DOI
    10.1021/acsearthspacechem.9b00236
    Additional Links
    https://pubs.acs.org/doi/10.1021/acsearthspacechem.9b00236
    ae974a485f413a2113503eed53cd6c53
    10.1021/acsearthspacechem.9b00236
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Earth Science and Engineering Program; Computational Transport Phenomena Lab

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