動的感度解析によるラジカル反応モデルの簡略化 : SoftCADs の性能評価

概要

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Modeling of radical reactions is usually achieved by collecting many possible elementary reactions without any experimental verification. This operation excessively increases the number of differential equations, which in turn increases difficulties in the estimation of true reaction mechanisms. However, this problem may be solved by dynamic sensitivity analysis. The present work evaluates the performance of SoftCADS (Software for calculation of dynamic sensitivities) through its application to a complicated mathematical model for the oxidation of CO in vapor phase. As a result, SoftCADS is shown to easily simplify such a mathematical model through the computation of dynamic sensitivities, in which only the differential equations for reactant concentrations are given as a sole input. Also, SoftCADS allows the computation of dynamic sensitivities with high accuracy and reliability. The computation is time-costly for the original mathematical model when the reactive species are large in number and a system of the differential equations is stiff. However, after simplification of the model, the computation time is significantly shortened.
生態工学会の論文
2009-07-31