Molecular dynamics studies of the interaction between water and oxide surfaces

E. Dushanov, Kh Kholmurodov, Kenji Yasuoka

研究成果: Article

2 引用 (Scopus)

抄録

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.

元の言語English
ページ(範囲)541-551
ページ数11
ジャーナルPhysics of Particles and Nuclei Letters
9
発行部数6-7
DOI
出版物ステータスPublished - 2012 11

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Molecular Dynamics Simulation
Oxides
molecular dynamics
oxides
Water
water
interactions
surface reactions
Adsorption
adsorption
Aluminum Oxide
hematite
anatase
density distribution
aluminum oxides
augmentation
profiles
Research

ASJC Scopus subject areas

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

これを引用

Molecular dynamics studies of the interaction between water and oxide surfaces. / Dushanov, E.; Kholmurodov, Kh; Yasuoka, Kenji.

:: Physics of Particles and Nuclei Letters, 巻 9, 番号 6-7, 11.2012, p. 541-551.

研究成果: Article

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