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

• Autorzy: Liu Chunfu , Min Fan-fei , Chen Jun , Liu Ling-yun , Ren Bao , Lv Kai

Identyfikatory

DOI

10.37190/ppmp/147452

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

molecular dynamics; interaction energy; diffusion coefficient; hydration layer; quartz

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Physicochemical Problems of Mineral Processing
• Rocznik: 2022
• Tom: Vol. 58, iss. 3
• Strony: art. no. 147452

Twórcy

autor

Liu Chunfu

• Anhui University of Science and Technology

autor

Min Fan-fei

• Anhui University of Science and Technology

autor

Chen Jun

• Anhui University of Science and Technology

autor

Liu Ling-yun

• Anhui University of Science and Technology

autor

Ren Bao

• Anhui University of Science and Technology

autor

Lv Kai

• Anhui University of Science and Technology

Uwagi

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).