Determination of the basis for nonlinear parametric functions of chemical reactions

Настоящая работа посвящена математическому и компьютерному моделированию кинетики сложных химических реакций. Сформулирована и доказана теорема о соответствии структуры механизма сложной химической реакции с матрицей связей. Разработан и автоматизирован алгоритм определения базиса нелинейных параметрических функций. Реализована теоретико-графовая интерпретация механизма сложной химической реакции Mathematical and computer modelling of the kinetics of complex chemical reactions is considered in the present study. It was formulated that the structural mechanism of complex chemical reaction corresponds to the matrix of bonds. The appropriate theorem was proved. A graph and theoretical technique that allows determining the functional dependences of kinetic parameters directly from the graph of the reaction mechanism is developed. Based on the proposed algorithm, a program for determining the basis of nonlinear parametric functions of kinetic parameters is proposed. The program implements a graph and theoretic interpretation of the mechanisms of complex chemical reactions for constructing stationary kinetic models of catalytic reactions. An algorithm for determining the basis of nonlinear parametric functions is developed and automated. A graph and theoretical interpretation of the mechanism of a complex chemical reaction is implemented

ANALYSIS INFORMATIVITY OF KINETIC PARAMETERS OF COMPLEX CHEMICAL REACTIONS

Настоящая работа посвящена параметрической идентификации сложных химических реакций. Сформулирована и доказана теорема о соответствии структуры механизма сложной химической реакции с матрицей связей. Разработан и автоматизирован теоретико-графовый алгоритм для решения обратных задач химической кинетики, позволяющий выделить число и вид независимых комбинаций констант скоростей элементарных стадий непосредственно из графа химической реакции. In this paper parametric identification of complex chemical reactions is presented. The theorem on the correspondence of the structure of the mechanism of a complex chemical reaction with a matrix of bonds is formulated and proved. The graph and theoretic algorithm to solve of the inverse problems of the chemical kinetic allowing to show the number and type of independent combinations of the rate constants of the elementary stages directly from the graph of the chemical reactions is developed.