Quality Control of Chemical Kinetics Models for Optimizing the Process of Obtaining 4-tert-Butylpyrocatechol

The inverse problem of determining the reaction rate constants on the basis of experimental data in the framework of the adopted model of obtaining 4-tert-butylpyrocatechol from the standpoint of achieving a given qualitative level of mathematical description has been studied. The intervals of the reaction rate constants, which ensure the achievement of the specified qualitative characteristics, have been determined for two temperature conditions based on the results of the numerical implementation of the developed method of parametric identification. The presented method also identifies experimental data to be clarified. Based on the use of the kinetic models, the problem of optimizing the studied chemical process has been solved, which made it possible to determine the split oxidizer feeding mode, providing an increase in the yield of 4-tert-butylpyrocatechol, and to obtain the necessary quantitative estimates of the concentrations of the observed substances.