トリチウムガスの紫外線効果酸化反応 : 計算機シュミレーションによる酸化機構の解明

概要

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The kinetics of the UV-stimulated HT oxidation in oxygen atmosphere has been studied in combination with computer simulation, where 30 elementary reactions were considered. The rate of HTO formation was observed and proved to be proportional to the pressure of O2 and the fraction of HT with respect to total hydrogen pressure, (H2+HT), and 1/2 order to the total hydrogen pressure. The simulation resulted in the same pressure dependence as the observed one. The contributions of the elementary reactions to the HTO formation were calculated, assuming steady states for intermediates species. It has been revealed that the HT oxidation is initiated by photolysis of O2 to O(3P) (λ<242nm) and subsequently the formed O3 and OH play important roles in the HTO formation. The paths were examined in detail with computer simulation.