Effect of Na+, Ca2+ on the hydration properties of quartz surface: a molecular dynamics simulation study

Effects of metal ions on the surface hydration of fine quartz are investigated by the theoretical methodologies. The hydration layer on the quartz surface is made up of three layers of water molecules, about 8-10 Å. The interaction energy of ions changes from -1.071 eV in water to -1.821 eV (Na+) and -1.896 eV (Ca2+) when ions are present. Metal ions improve the interaction of water molecules with the quartz surface, allowing more water molecules to enter the second and third hydration layers. In the presence of Na+, the diffusivity of water molecules is greater than in Ca2+ solutions. Increased interaction between water molecules and surfaces in the order Ca2+ > Na+ is consistent with metal ions’ propensity to hydrate.

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Opracowanie rekordu ze środków MEiN, umowa nr SONP/SP/546092/2022 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2022-2023).