Analysis and simulation of the nonlinear kinetics of reacting chemical systems

Abstract

A new scientific approach to the simulation of the nonlinear kinetics of chemically reacting systems has been devised in order to elucidate the stepwise mechanism of complex chemical reactions and to construct high-precision kinetic models describing this mechanism. A procedure has been developed for obtaining a finite set of kinetic models for given chemical reactions. Based on these models, kinetic models are constructed for estimating the subsets of the set of kinetic constants selected to solve particular scientific problems or for constructing high-precision kinetic models for a priori specified regimes of the chemical process. A relaxation method has been devised for kinetic models of the total number of estimable constants or their combinations. This method is based on the theory of testing statistical hypotheses and on experimental design theory. Procedures have been developed for point estimation of the constants of nonlinearly parameterized models and for additional construction of the distribution density function for the constants’ estimates and of the response vector of the chemical system. These data are used to precisely calculate the confidence intervals for the estimates of the constants and for the responses of the system and to validate the kinetic models and to discriminate between them.