A Study on Numerical Simulation in Molecular Scale on Oxidation and Heating Processes of Metallic Surface

Abstract

Oxidation and heating processes of Ag surface are simulated using the molecular dynamics method in order to analyze adsorptive probability and energy transfer of O_2 molecule to Ag surface. We have investigated effects of surface temperature and adherent molecules, such as Ar, Kr and Xe molecules on reaction probability and energy transfer to Ag surface in molecular scale Reaction probability of O_2 molecules is much different depending on kinds of adherent molecules on Ag surface. Dynamic behaviors of adherent molecules on Ag surface affect reaction probability substantially when translation energy of O_2 molecules is relatively small. Energy transfer from O_2 molecule to Ag surface is also dependent on physical properties and dynamic behaviors of adherent molecules.