On Solving the Problem of Finding Kinetic Parameters of Catalytic Isomerization of the Pentane-Hexane Fraction Using a Parallel Global Search Algorithm

Konstantin Barkalov, Irek Gubaydullin, Evgeny Kozinov, Ilya Lebedev, Roza Faskhutdinova, Azamat Faskhutdinov and Leniza Enikeeva ()
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Konstantin Barkalov: Department of Mathematical Software and Supercomputing Technologies, Lobachevsky State University of Nizhny Novgorod, Nizhny Novgorod 603950, Russia
Irek Gubaydullin: Institute of Petrochemistry and Catalysis—Subdivision of the Ufa Federal Research Centre of RAS, Ufa 450075, Russia
Evgeny Kozinov: Department of Mathematical Software and Supercomputing Technologies, Lobachevsky State University of Nizhny Novgorod, Nizhny Novgorod 603950, Russia
Ilya Lebedev: Department of Mathematical Software and Supercomputing Technologies, Lobachevsky State University of Nizhny Novgorod, Nizhny Novgorod 603950, Russia
Roza Faskhutdinova: Institute of Petrochemistry and Catalysis—Subdivision of the Ufa Federal Research Centre of RAS, Ufa 450075, Russia
Azamat Faskhutdinov: Institute of Petrochemistry and Catalysis—Subdivision of the Ufa Federal Research Centre of RAS, Ufa 450075, Russia
Leniza Enikeeva: Department of Information Technology and Applied Mathematics, Ufa State Petroleum Technological University, Ufa 450064, Russia

Mathematics, 2022, vol. 10, issue 19, 1-13

Abstract: This article is devoted to the problem of developing a kinetic model of a complex chemical reaction using a parallel optimization method. The design of the kinetic model consists of finding the kinetic parameters of the reaction, which cannot be calculated analytically, and since the chemical reaction involves many stages, the optimization problem is multiextremal. As a chemical reaction, the process of catalytic isomerization of the pentane-hexane fraction is considered, which is now important due to the switch of the oil refining industry to the production of gasoline corresponding to the Euro-5 standard. On the basis of known industrial data on the concentrations of reaction components and the temperature at the outlet of the third reactor, the activation energies and pre-exponential factors of each reaction stage were calculated. To solve the optimization problem, the authors developed a parallel global search algorithm and a program based on Lipschitz optimization. The kinetic parameters found made it possible to develop a mathematical model of the process, which is in good agreement with industrial data. The developed mathematical model in future works will make it possible to study the dynamics of the gas–liquid flow in the reactor unit, taking into account diffusion and heat exchange processes through the catalyst layer.

Keywords: inverse problems of chemical kinetics; mathematical modeling; catalytic isomerisation; Lipschitz optimization; black-box functions; parallel computing (search for similar items in EconPapers)
JEL-codes: C (search for similar items in EconPapers)
Date: 2022
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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