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Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface

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    C: Physical Properties of Materials and Interfaces

    Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2023, 127, 15, 7389–7401
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    https://doi.org/10.1021/acs.jpcc.2c07563
    Published April 11, 2023
    Copyright © 2023 American Chemical Society
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    Abstract

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    Understanding the electrochemical properties of mineral–water interfaces tends to rely upon electrical double layer (EDL) models, but these models are based on the assumption that electrostatic equilibrium is constantly maintained. In reality, interfacial reactions, ion diffusion, and their electrochemical signatures are based in nonequilibrium conditions of locally or globally imbalanced electrical fields where current EDL models have limited purview. Here, we performed molecular dynamics (MD) simulations of the orthoclase (001) surface in contact with a 1 M NaCl aqueous solution under various electric fields, to explore the interplay between EDL structure and dynamics when perturbed by electric fields of different directions and strengths, by confinement, and by different distributions of structural surface charge. The simulations showed that confinement between two opposing (001) surfaces led to the development of an induced field when the applied field was perpendicular to the surfaces and, as a result, to ionic diffusion coefficients that were independent of electric field strength. In contrast, when the applied field was parallel to the surfaces, confinement resulted in ionic diffusion coefficients that were more strongly dependent on the magnitude of the electric field than in bulk water. Differences in the density and distribution of aluminol groups on the two surfaces had a significant impact on how the interfacial structure and dynamics varied in the presence of an electric field. Notably, these differences resulted in an electro-osmotic flow with opposite directions at the two surfaces under parallel applied electric field. Overall, the MD simulations highlighted the importance of considering atomic-level structure and heterogeneities when developing models of the electrochemical properties of mineral–water interfaces.

    Copyright © 2023 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcc.2c07563.

    • Force field parameters; Na+, Cl–, and water O diffusion coefficients parallel (perpendicular) to the orthoclase (001) surface for electric fields perpendicular (parallel) to the surface; K+, Na+, and Cl– density profiles perpendicular to the orthoclase (001) surface for electric fields perpendicular or parallel to the surface and three water slab thicknesses; and water oxygen diffusion coefficients as a function of distance to the orthoclase (001) surface for various water slab thicknesses and water oxygen diffusion coefficients for bulk water simulation cells of comparable size (PDF)

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    This article is cited by 11 publications.

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    6. Xi Zhang, Xiandong Liu, Yingchun Zhang, Xiancai Lu, . Interfacial structure and acidity of the orthoclase (001) surface: Understanding the effect of the surface metal cation. American Mineralogist 2025, 110 (3) , 446-451. https://doi.org/10.2138/am-2023-9207
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2023, 127, 15, 7389–7401
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcc.2c07563
    Published April 11, 2023
    Copyright © 2023 American Chemical Society
    Request reuse permissions

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