Search Algorithm to Find Optimal Initial Concentrations of the Catalytic Reaction Substances Based on the Evolutionary Computation

Abstract

The paper proposes a numerical algorithm to determine optimal initial concentrations of the catalytic reaction substances. In general, it presents the problem statement in searching for optimal reagents based on the reaction mathematical description. To solve the problem, an algorithm is formulated that is based on the differential evolution method. The method advantage lies in the lack of sensitivity in problem solving to select a starting point, where the iterative procedure for finding a solution begins. Differential evolution algorithm is modified taking into account the problem physico-chemical limitations. A software program implementing the created algorithm is used to conduct a computational experiment in regard to the N-(adamantyl)acetamide synthesis catalytic reaction. Kinetic model of the N-(adamantyl)acetamide synthesis reaction is presented, which formulates the problem of determining the reagent optimal concentrations. Maximum value of the target product concentration at the reaction final stage is considered as the optimality criterion. Vector of the reagents initial concentrations is determined, where the reaction product highest concentration is achieved. Insignificant deviation is demonstrated in solving the problem of finding the substances optimal initial concentrations obtained using the developed algorithm from the solution found by the penalty and Hook --- Jeeves methods

This research was funded by the Ministry of Science and Higher Education of the Russian Federation (scientific code FZWU-2023-0002)

Please cite this article in English as:

Antipina E.V., Mustafina S.A., Antipin A.F. Search algorithm to find optimal initial concentrations of the catalytic reaction substances based on the evolutionary computation. Herald of the Bauman Moscow State Technical University, Series Natural Sciences, 2024, no. 2 (113), pp. 4--21 (in Russ.). EDN: HIUULJ

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