SEARCHING FOR AN EXTREME COMPONENT CONTENT IN A REACTING SYSTEM USING GRAPH OF CHEMICAL REACTIONS

Abstract

The article presents a technique for calculating a maximum amount of a substance in a closed system using a step-by-step graph of chemical reactions. A list of probable one- and two-particle reversible reactions is generated based on the substances that may be a part of the reacting system. The list is narrowed down according to the research objectives and conditions of the reacting system. The obtained list corresponds to the incidence matrix, which is suitable for analyzing the graph via a computer. The search for the maximum amount of the component in question is conducted through the comparison of weights of the graph’s edges at each stage of its intermediate reactions. The graph’s weights are calculated based on the kinetic coefficients of reactions. They also determine the dominant reaction. The amount is calculated under the premise that the dominant reaction is equilibrium. The maximum amount of hydroperoxyl radical HO2 in a hydrogen H and oxygen O reacting system is calculated.