Molecular dynamics studies of the interaction between water and oxide surfaces

E. Dushanov, Kh Kholmurodov, K. Yasuoka

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


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 TiO 2 (anatase), Al 2O 3 (corundum), and Fe 2O 3 (hematite). A comparison of the water-TiO 2 interaction with the water-Al 2O 3 and water-Fe 2O 3 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-TiO 2 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.

Original languageEnglish
Pages (from-to)541-551
Number of pages11
JournalPhysics of Particles and Nuclei Letters
Issue number6-7
Publication statusPublished - 2012 Nov

ASJC Scopus subject areas

  • Radiation
  • Atomic and Molecular Physics, and Optics
  • Nuclear and High Energy Physics
  • Radiology Nuclear Medicine and imaging


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