SEARCH FOR OPTIMAL INITIAL CONCENTRATIONS OF SUBSTANCES IN A CATALYTIC REACTION BASED ON A KINETIC MODEL
E.V. Antipina1, S.A. Mustafina1, A.F. Antipin2
1Ufa University of Science and Technology, Ufa, Russia
2Sterlitamak Branch of Ufa University of Science and Technology, Sterlitamak, Russia
Keywords: kinetic model of the reaction, optimal initial concentrations, differential evolution
Abstract
The paper formulates a numerical algorithm for searching for optimal initial concentrations of substances in a catalytic reaction, which combines the principles of kinetic modeling and evolutionary calculations. The problem of optimal control of the catalytic reaction is formulated, where the control parameter is the vector of the initial concentrations of the initial substances. A step-by-step algorithm for solving the problem is described, which is based on the method of differential evolution. A computational experiment is carried out for the reaction of aminomethylation of thiols with the help of tetramethylmethanediamine. With the help of the above-described algorithm, the optimal concentrations of the initial substances are calculated, at which the highest value of the concentration of the reaction product is reached. It is shown that the calculated values of the initial concentrations of substances are consistent with the results of a chemical experiment.
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