Search for the Optimal Initial Concentrations of Catalytic Reaction Compounds on the Basis of a Kinetic Model

Abstract—A numerical algorithm of search for the optimal initial concentration of catalytic reaction compounds that combines kinetic modelling with evolutionary calculations was developed. The problem of optimal control over a catalytic reaction, where the control parameter is the vector of the initial concentrations of reagents was formulated. A stepwise algorithm of solving the formulated problem on the basis of the differential evolution method was described. Numerical experiment was performed for the reaction of thiols aminomethylation with tetramethylmethanediamine. The described algorithm was used to calculate the optimal concentrations of reagents that provided the highest concentration of the reaction product. The calculated initial concentrations were shown to agree with chemical experiment results.