Mathematical Modeling and Computational Aspects of Multi-Criteria Optimization of the Conditions of a Laboratory Catalytic Reaction

Based on a previously developed kinetic model of a catalytic reaction of synthesis of benzyl alkyl ethers, two- and three-criteria optimization of the conditions is carried out. The problem of multicriteria optimization is formulated with definition of variable parameters: reaction temperature, proportionality coefficient of the starting reagents, reaction time; optimality criteria: yield of the target product and by-products; restrictions on the variable parameters. Computational aspects of the multicriteria optimization by using a grid algorithm (sensing) are examined. The calculated front values (optimality criteria) and Pareto sets (variable parameters) determine exhaustive values of the reaction conditions and allow the decision maker to choose the most optimal ones. This makes it possible to give technological recommendations for industrial implementation of the process of synthesis of benzyl butyl ether in the presence of a metal complex catalyst with a maximum yield of the target products and a minimum content of the by-products.