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International Heat Transfer Conference 12

ISSN: 2377-424X (online)
ISSN: 2377-4371 (flashdrive)

Molecular dynamics study on energy transfer and reaction probability in collision processes of oxygen molecules onto Ag surface: Effects of internal molecular motion and adhered molecules

Masahiko Shibahara
Department of Mechanical Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka, 565-0871, JAPAN

Eiji Takami
Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka, 565-0871, JAPAN

Masashi Katsuki
Department of Mechanical Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka, 565-0871, JAPAN

DOI: 10.1615/IHTC12.4030
6 pages

要約

In the process of surface deoxidization by flame treatment and nano-fabrication on metallic surface, it is necessary to establish fundamental knowledge of heat transfer, oxidation and reduction on metallic surfaces for the optimized technology of surface treatments. In order to investigate the effects of internal energy distribution of oxygen molecules on reaction probability and energy transfer to silver surface simultaneously, we carried out a classical molecular dynamics simulation by using LEPS potential energy surface between an oxygen molecule and silver surface. In the present study we investigated and discussed the effects of initial translation, rotation and vibration energy of an oxygen molecule, incident angles onto surface and initial adhered molecules on reaction probability and energy transfer to silver surface. Molecular adsorption probability calculated in the present study is relatively small in comparison with the dissociative adsorption probability as observed in experiments. The dissociative adsorption probability increases with the increase of initial translation and vibration energy of oxygen molecules. On the other hand, the dissociative adsorption probability decreases substantially with the increase of initial rotational energy. The energy transfer to the surface has been enhanced with the increase of initial translation and rotation energy of oxygen molecules. Surface reaction probability that depends on the incident angles has a linear relation to the surface coverage ratio of adhered molecules. The energy transfer to silver surface becomes a function of the coverage ratio of adhered molecules and is proportional to the coverage ratio only when it is averaged over incident angles and the coverage ratio is less than 0.5.

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