A Reducing Method of a Detailed Reaction Mechanism Based on the QSSA Method

概要

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A reducing method for a detailed reaction mechanism is presented. In the reducing procedure, a reduced mechanism is systematically constructed in three steps by using the parameters obtained in the computation of reaction kinetics. The reducing method is applied to the reduction of the detailed mechanism for NO formation from the oxidation of pyridine. The calculated results with the reduced mechanism obtained by the present method are in good agreement with those obtained by the detailed mechanism. The computational time is significantly shorter than that with the detailed mechanism, although the computational time for the reaction kinetics with the reduced mechanism by the present method is larger than that using the conventional method. Furthermore, the computational time required for the construction of the reduced mechanism by the present method is about one tenth of that required by the conventional method. Therefore, the present reducing method is a powerful tool for the construction of the reduced mechanism.
社団法人化学工学会の論文
2006-11-01