Pareto Regions in Multicriteria Optimization of Conditions for Conducting Chemical Experiments Using a Kinetic Model

Multicriteria optimization methods are considered using kinetic models of multistage chemical processes. Catalytic reaction of the synthesis of benzyl alkyl ethers with the formation of target benzyl butyl and side dibenzyl and dibutyl ethers is investigated. The necessity of calculating Pareto regions is formulated with the help of a kinetic model. An algorithm is proposed for solving the problem of multicriteria optimization using the Monte Carlo method, allowing one to obtain all theoretically optimal variants of the solution. The problem of multicriteria optimization is reduced to the identification of Pareto regions using the clustering method: dividing possible solutions into separate sets on the basis of the similarity of solutions by minimum distances between them. The number of clusters is in agreement with the practical goals of the process. An algorithm and a flow chart of clustering are formulated for determining Pareto regions. This approach is used to calculate Pareto regions for the catalytic synthesis of benzyl butyl ethers. The influence of temperature, reactant ratio, and reaction time on Pareto regions of variable parameters is analyzed in multicriteria optimization of the catalytic synthesis of benzyl butyl ether.