Computer Simulation of Coke Sediments Burning from the Whole Cylindrical Catalyst Grain

Olga S. Yazovtseva (), Irek M. Gubaydullin, Elizaveta E. Peskova, Lev A. Sukharev and Andrey N. Zagoruiko
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Olga S. Yazovtseva: Faculty of Mathematics and Information Technologies, National Research Mordovia State University, 68 Bolshevistskaya Str., Saransk 430005, Russia
Irek M. Gubaydullin: Institute of Petrochemistry and Catalysis of the Russian Academy of Sciences, Ufa 450075, Russia
Elizaveta E. Peskova: Faculty of Mathematics and Information Technologies, National Research Mordovia State University, 68 Bolshevistskaya Str., Saransk 430005, Russia
Lev A. Sukharev: Faculty of Mathematics and Information Technologies, National Research Mordovia State University, 68 Bolshevistskaya Str., Saransk 430005, Russia
Andrey N. Zagoruiko: Boreskov Institute of Catalysis SB RAS, Novosibirsk 630090, Russia

Mathematics, 2023, vol. 11, issue 3, 1-15

Abstract: The article is devoted to the development of the mathematical model of oxidative regeneration of the cylindrical catalyst grain. The model is constructed using a diffusion approach to modeling catalytic processes. The model is based on the equations of material and thermal balance. Mass transfer in the catalyst grain is carried out due to diffusion and the Stefan flow resulting from a decrease in the reaction volume during sorption processes. Chemical transformations of substances are taken into account as a source term in the equation. The thermal balance of the catalyst grain is described by a thermal conductivity equation, with an inhomogeneous term responsible for heating the grain during exothermic chemical reactions. The effective coefficients of heat capacity and thermal conductivity of the catalyst grain, which are determined taking into account the porosity of the grain depending on temperature, were used to calculate the thermal balance of the catalyst grain. The dependencies are approximated using the method of least squares based on experimental data. Different boundary conditions for the developed model allow calculating the main characteristics of the oxidative regeneration process for a whole catalyst grain under different conditions. The mathematical model of oxidative regeneration of a cylindrical catalyst grain is described by a stiff system of differential equations. Splitting by physical processes is applied to avoid computational difficulties. The calculation of flows is carried out sequentially: first, chemical problems are solved using the Radau method, then the diffusion and thermal conductivity equations are solved by the finite volume method. The result of the algorithm implemented in C++ is a picture of the distribution of substances and temperature along the cylindrical grain of the catalyst.

Keywords: oxidative regeneration; chemical kinetics; diffusion equation; thermal conductivity equation; splitting by physical processes; numerical methods; mathematical modeling (search for similar items in EconPapers)
JEL-codes: C (search for similar items in EconPapers)
Date: 2023
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