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

• Published in: Mathematics (Basel) 2023-01, Vol.11 (3), p.669
• Main Authors: Yazovtseva, Olga S., Gubaydullin, Irek M., Peskova, Elizaveta E., Sukharev, Lev A., Zagoruiko, Andrey N.
• Format: Article
• Language: English
• Subjects: Algorithms; Boundary conditions; Carbon; Catalysts; chemical kinetics; Chemical properties; Chemical reactions; Coke; Combustion; Computational chemistry; Computer simulation; Differential equations; Diffusion; diffusion equation; Exothermic reactions; Finite volume method; Flow velocity; Food science; Heat conductivity; Heat transfer; Least squares method; Mass transfer; Mathematical models; Methods; numerical methods; Oxidation-reduction reaction; oxidative regeneration; Regeneration; Sediments; splitting by physical processes; Thermal conductivity; thermal conductivity equation; VOCs; Volatile organic compounds
• ISSN: 2227-7390; 2227-7390
• DOI: 10.3390/math11030669

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.