Algorithms for optimizing conditions complex catalytic reactions

The paper developed a method for studying complex catalytic reactions using optimization algorithms. At the rst stage, an inverse kinetic problem of recovering the values of unknown parameters is solved using single-purpose optimization algorithms. At the second stage, on the basis of a kinetic model, a problem of determining the optimal conditions for the reaction using multi-purpose optimization algorithms is solved.The reported study was funded by the President of the Russian Federation SP- 669.2018.5 stipends and RFBR according to the research projects No. 18-07-00341, 18-37-00015 (p.4)

Information-computational system for optimizing the conditions for catalytic reactions

An information-computational system for multi-criteria optimization of catalytic reactions has been developed. Information and computing system combines subsystems for solving individual computing problems. Each subsystem is designed for separate calculations - direct kinetic task, calculation of the inverse kinetic problem, multi-criteria optimization of the reaction conditions. For the catalytic reaction of the benzylalkyl ethers synthesis, using the developed information- computational system, the problem of optimizing the conditions has been solved. Based on the kinetic model, the optimal values of temperature and reaction time are determined.This research was performed due to the Russian Scientific Fund grant (project No. 19-71-00006)

Heterogeneous catalytic reactions conditions optimization

Kinetic model of a heterogeneous catalytic reaction will be considered in this work and kinetic parameters will be determined. Based on the kinetic model, the problem of reaction conditions optimizations will be solved along with taking processes of reagents adsorption and desorption on solid catalyst into account.The reported study was funded by RFBR according to the research projects No 18-07-00341, 18-37-00015 and by the President of the Russian Federation SP-669.2018.5 stipends

Interrelation between single-cycled catalytic reaction objective functions optimization and multi-cycled production on a basis of a kinetic model

The optimal conditions for carrying out a complex catalytic reaction were searched based on the kinetic model. Physic-chemical optimization criteria and economic criteria (profitability, profit) were target optimization functions. Target optimization functions were considered for both single-cycle and multi-cycle production. Their interrelation was defined.The reported study was funded by RFBR according to the research projects No 18-07-00341, 18-37-00015 and by the President of the Russian Federation SP-669.2018.5 stipends

Development of a program for optimizing chemical reactions

A program is designed to optimize chemical reactions, allowing to carry out modeling and optimization of catalytic reactions has been developed. Implemented export and import of the reaction model and calculation of the direct kinetic problem. As an object of study, the catalytic reaction of the synthesis of benzyl butyl ether is considered. A mathematical reaction model is given and the concentrations of all reaction components are calculated.This research was performed due to the Russian Scientific Fund grant (project No. 19-71-00006)

Modern information technologies in construction of kinetic models for reactions of metal complex catalysis

AbstractFor detailed study of complex chemical reactions mechanisms experiment is conducted for selected private reactions. This causes a problem of kinetic parameters getting—the same set of rate constants must describe both public and private reaction stages, and also a general mechanism. In this paper, solution of this problem for a reaction of olefins hydroalumination is proposed. To optimize the computational process a methodology of parallelization is elaborated. On the base of parallel computations, a kinetic model for the reaction assigned is constructed, and on its base, the physical and chemical conclusions about reaction mechanism are done

Mathematical modeling of radical-chain reaction of isopropylbenzene oxidation

Kinetic model of radical-chain reaction of isopropylbenzene oxidation by air oxygen was studied. A comparison of various mathematical models describing this reaction are represented, as well as their results.The reported study was funded partially by RFBR according to the research projects №17-43-02-015r_a, №18-07-00341, 18-37-00015

Multiobjective optimization of temperature mode in reactor unit of catalytic reforming of gasoline based on the kinetic model

Based on the previously developed kinetic model of catalytic reforming gasoline, the temperature regimes of catalytic reforming gasoline are optimized. Several target optimization functions are considered — output of the target product, required octane number with limitation on benzene content (high-octane component, <2% by volume), etc. The optimal input temperatures of the reaction mixture for each reactor were determined.The reported study was funded by RFBR according to the research projects № 18-07-00341, 18-37-00015 (paragraph 5) and by the President of the Russian Federation SP-669.2018.5 stipends

Mathematical modeling of the synthesis reaction benzyl butyl ether

On the basis of experimental data, the mathematical model for the synthesis of benzyl butyl ether by intermolecular dehydration of benzyl and n-butyl alcohols under the influence of the catalyst CuBr2 is proposed. The values of the rate constants and activation energies of the stages are determined.The reported study was funded by RFBR according to the research projects №17-43-02-015r_a, №18-07-00341, 18-37-00015 (paragraph 2) and by the President of the Russian Federation SP-669.2018.5 stipends

Modeling of the catalytic of benzyland butyl alcohols etherification

On the basis of experimental data obtained at different temperatures and different initial components concentrations, mathematical model of catalytic reaction of benzylbutyl ether synthesis was developed.Value of kinetic parameters, such as the rate constants and activation energies of reaction stages are determined. Thus, the developed mathematical model within the limits of the permissible error allows to adequately describe the experimental data.Reported study was funded by RSF according to the research project№ 19-71-00006 (paragraph 2, 3), RFBR according to the research project №18-07-00341