Algorithm for Optimizing the Initial Conditions for a Chemical Reaction Based on a Kinetic Model

Abstract

A numerical algorithm has been developed to search for the optimal values of the concentrations of chemical reaction reagents. The statement of the problem of determining the optimal initial concentrations of the initial substances on the basis of the kinetic model of the reaction, which is a system of ordinary differential equations, is formulated. To solve the problem, a genetic algorithm with real coding is given. The algorithm is modified taking into account the restriction on the values of the initial concentrations and the condition imposed on the total initial concentration of the reagents. A computational experiment was carried out for the reaction of the synthesis of benzyl butyl ether under the action of copper-containing catalysts. The initial concentrations of the initial substances are determined at which the highest values of the concentrations of the target reaction products are achieved.