Inverse Problems of Chemical Kinetics on Volpert's Graph

Abstract

The present study is devoted to the mathematical and computer modeling of the kinetics of complex chemical reactions. The subject of this work is the inverse problems of the chemical kinetics of catalytic reactions. A graph and theoretic technique that allows one to determine 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 created. The program implements a graph and theoretic interpretation of the mechanisms of complex chemical reactions for constructing stationary kinetic models of catalytic reactions. Using this technique, the mechanism of methane vapor conversion on a nickel catalyst was studied.