Mechanism reduction of chemical reaction based on sensitivity analysis: development and testing of some new procedure

Abstract

This paper proposes a procedure for simplifying the mathematical model of a chemical reaction by reducing the number of steps and species in the reaction scheme. This procedure is based on the sensitivity analysis of the model functional to the change in the model parameters. The application of this procedure makes it possible to accelerate and improve the construction of mathematical models for chemical reactions, as this does not require the calculation of sensitivity coefficients at various time points or sensitivity matrix analysis. This scheme was predicted the same behavior of the main reaction components as the detailed reaction scheme but includes much fewer steps. The efficiency of using this procedure was demonstrated by comparative results of modeling of formaldehyde oxidation and hydrogen oxidation in terms of detailed and reduced schemes. The sensitivity analysis was performed by Sobol’s method.