TY - JOUR

T1 - On Solving the Problem of Finding Kinetic Parameters of Catalytic Isomerization of the Pentane-Hexane Fraction Using a Parallel Global Search Algorithm

AU - Barkalov, Konstantin

AU - Gubaydullin, Irek

AU - Kozinov, Evgeny

AU - Lebedev, Ilya

AU - Faskhutdinova, Roza

AU - Faskhutdinov, Azamat

AU - Enikeeva, Leniza

N1 - Funding Information: This research was funded by RFBR, project No. 19-37-60014 (L.E.; mathematical model), and by the Russian Science Foundation, project No. 21-11-00204 (K.B., I.L., E.K.; parallel global optimization algorithm). Publisher Copyright: © 2022 by the authors.

PY - 2022/10

Y1 - 2022/10

N2 - 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.

AB - 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.

KW - black-box functions

KW - catalytic isomerisation

KW - inverse problems of chemical kinetics

KW - Lipschitz optimization

KW - mathematical modeling

KW - parallel computing

UR - http://www.scopus.com/inward/record.url?scp=85139751758&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/04629e23-483d-3b3c-80d4-88bb3ec2c9ef/

U2 - 10.3390/math10193665

DO - 10.3390/math10193665

M3 - Article

AN - SCOPUS:85139751758

VL - 10

JO - Mathematics

JF - Mathematics

SN - 2227-7390

IS - 19

M1 - 3665

ER -