TY - JOUR
T1 - Molecular dynamics studies of the interaction between water and oxide surfaces
AU - Dushanov, E.
AU - Kholmurodov, Kh
AU - Yasuoka, K.
N1 - Funding Information:
This work was performed in the framework of a col laboration between the Joint Institute for Nuclear Research (Dubna, Russia) and Keio University, Japan. This work was supported in part by the Grant in Aid for the Global Center of Excellence Program of the Center for Education and Research of Symbiotic, Safe and Secure System Design from the Ministry of Education, Culture, Sport, and Technology of Japan. The MD simulations have been performed using com puting facilities, software, and clusters at JINR, Rus sia (CICC); RIKEN, Japan (RICC, MDGRAPE); and the Yasuoka Laboratory at Keio University, Japan. We thank Prof. Vladimir Korenkov (LIT, JINR) for providing us with computer time at CICC, and Prof. Evgeny Krasavin (LRB, JINR) for his encouraging support. The authors would like to especially thank Mr. Sergei Negovelov (JINR) for technical assistance and helpful comments.
PY - 2012/11
Y1 - 2012/11
N2 - 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.
AB - 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.
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U2 - 10.1134/S1547477112060064
DO - 10.1134/S1547477112060064
M3 - Article
AN - SCOPUS:84866451145
SN - 1547-4771
VL - 9
SP - 541
EP - 551
JO - Physics of Particles and Nuclei Letters
JF - Physics of Particles and Nuclei Letters
IS - 6-7
ER -