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Hydration Structures and Dynamics of the Sodium Fluoride Aqueous Solutions at Various Temperatures: Molecular Dynamics Simulations

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Abstract

Several arguments suggest sodium-ion batteries as a viable means of large-scale energy storage, among others: low cost of sodium and irreversible capacity of the carbon anodes in sodium-ion batteries are lower than those of lithium-ion batteries. Currently, the focus has been carried out on potassium and sodium-ion-based batteries. In this context, classical molecular dynamics (MD) simulations were performed to study the hydration of NaF ion pairs in water in a wide range of temperatures (278.15–373.15 K) using extended simple point charge (SPC/E) water model and the ions which are modeled as charged Lennard–Jones particles. The radial distribution function (RDF) and coordination number (CN) reveal the characteristics of ion–ion, ion–water, and water–water microstructures. There is significant water clustering near the Na+ and F− ions. The hydration structures and dynamic properties were determined at various temperatures and atmospheric pressure.

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The authors declare that this research received no financial support for research, authorship, and publication.

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Authors and Affiliations

  1. Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M’Sick, Hassan II University of Casablanca, Casablanca, Morocco

    Abdelkbir Errougui, Ayoub Lahmidi, Samir Chtita, Mhammed El Kouali & Mohammed Talbi

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  1. Abdelkbir Errougui
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  2. Ayoub Lahmidi
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  3. Samir Chtita
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  4. Mhammed El Kouali
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  5. Mohammed Talbi
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Contributions

AE and SC contributed to conceptualization, methodology, supervision, writing, and the original draft preparation. AL contributed to visualization, investigation, and software. ME and MT contributed to visualization and validation.

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Correspondence to Abdelkbir Errougui.

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Errougui, A., Lahmidi, A., Chtita, S. et al. Hydration Structures and Dynamics of the Sodium Fluoride Aqueous Solutions at Various Temperatures: Molecular Dynamics Simulations. J Solution Chem 52, 176–186 (2023). https://doi.org/10.1007/s10953-022-01222-7

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  • DOI: https://doi.org/10.1007/s10953-022-01222-7

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