3306 動的モンテカルロ法によるN, O原子のSiO_2表面における再結合反応の解析(S84-2 耐熱構造・材料(2),S84 耐熱構造・材料)

概要

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Many studies have been reported about the catalytic recombination of oxygen and nitrogen on silicon dioxide surface, which is quite important for the reentry of a space vehicle. But, the reaction mechanism is not fully understood. Hence, in this study, we are constructing a catalytic reaction model using the ab initio calculations and the Monte Carlo calculations in order to reveal the reaction mechanism. As the first step of this study, the Kinetic Monte Carlo (KMC) calculation was performed, in which the adsorption of incident atoms and the desorption events were considered. The recombination coefficient of oxygen molecules on a silicon dioxide surface was calculated and compared with the results in literatures.
2005-09-18