Computational aspects of Simplification of Mathematical Models of Chemical Reaction Systems

Abstract

The primary objective of this study is to develop a procedure for simplifying the mathematical model of a chemical reaction by reducing the number of steps and species in the reaction scheme. The procedure is based on the sensitivity analysis of the functional model 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. The efficiency of using this procedure was demonstrated by comparative results of modeling of formaldehyde oxidation in terms of detailed and reduced schemes. Computational aspects of the solution to the problems of chemical kinetics by the global sensitivity method using the example of the formaldehyde oxidation reaction are presented.