AVS 53rd International Symposium
    Surface Science Thursday Sessions
       Session SS-ThP

Paper SS-ThP25
Computational Simulations on the Interaction of Water and Hydrophobic Surface

Thursday, November 16, 2006, 5:30 pm, Room 3rd Floor Lobby

Session: Surface Science Poster Session
Presenter: Y. Kameshima, KAST and Tokyo Institute of Technology, Japan
Authors: Y. Kameshima, KAST and Tokyo Institute of Technology, Japan
S. Suzuki, KAST and Tokyo Institute of Technology, Japan
M. Sakai, KAST, Japan
A. Hashimoto, KAST, Japan
N. Yoshida, KAST and CCR, Tokyo University, Japan
K. Okada, Tokyo Institute of Technology, Japan
A. Nakajima, KAST and Tokyo Institute of Technology, Japan
Correspondent: Click to Email
Wettability is an important phenomenon of solid surfaces from theoretical, practical, and technological aspects. And the wettability of the solid surface is a characteristic property of materials and is controlled by the surface energy and roughness. If the wettability and the water repellency are simulated by the theoretical calculation, the obtained information is useful to design the hydrophobic surface. The interaction of water with hydrophobic surface was evaluated by the theoretical calculation. Molecular orbital (MO) calculations were used to determine the energy change of water molecular by their distance to typical model surface of hydrophobic coatings. Molecular dynamics (MD) calculations were used to study nanoscale water dynamics phenomenon. Clusters of C13H22 and C13F22 consisted by three hexagon of carbon were used for the model clusters for MO calculation. The water molecule was placed center of the substrate cluster. The distance of water molecule and the surface hydrogen or fluorine was set to be 1.0ï½z4.0â"«. On each system, the optimization of the structure was done so that the total energy of each system may become a minimum. As the result, the water molecule could not be separated from the surface of C13F22 cluster. CH4 and CF4 molecules in water cell were used for the typical model for MD calculation. Under 1 ns calculations, there were no difference in radial distributions for CH4 and CF4 calculations.