ISSN Online: 2377-424X
International Heat Transfer Conference 12
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
Sinopsis
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.