Abstract
The water-surface interaction is a research target of great importance for a broad spectrum of technological applications and fundamental scientific disciplines. In the present study, a comparative analysis is performed to clarify the structural and diffusion properties of water on a number of oxide surfaces. Based on the molecular dynamics (MD) simulation method, the water-surface interaction mechanism was investigated for the oxide materials TiO2 (anatase), Al2O3 (corundum), and Fe2O3 (hematite). A comparison of the water-TiO2 interaction with the water-Al2O3 and water-Fe2O3 systems demonstrates the specificity of the adsorption and layer formation on the atomic/molecular level scale. The obtained MD analysis data point to a considerable enhancement of water-TiO2 surface adsorption and a relatively high density distribution profile near the surface. The novel data on water structure and diffusion on oxide surfaces are discussed from the point of view of possible material innovation and design.
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Dushanov, E., Kholmurodov, K. & Yasuoka, K. Molecular dynamics studies of the interaction between water and oxide surfaces. Phys. Part. Nuclei Lett. 9, 541–551 (2012). https://doi.org/10.1134/S1547477112060064
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DOI: https://doi.org/10.1134/S1547477112060064