Geodesic
Numerical simulation of oxidative regeneration of a spherical catalyst grain
Matematičeskoe modelirovanie, Tome 34 (2022) no. 11, pp. 48-66.

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The article is devoted to construction of a numerical algorithm for modeling the oxidative regeneration of a spherical catalyst grain The model is described by a nonlinear system of partial differential equations. The equations reflecting the dynamics of the components of the gas phase of the reaction are compiled based on the law of active masses conservation. They take into account the diffusion of components into the pores of the grain, the Stefan flow responsible for the movement of reaction products to the grain surface and the kinetic features of chemical reactions accompanying oxidative regeneration. The equation corresponding to the change in the temperature of the catalyst grain includes heat transfer and heating of the grain due to exothermic reactions. The remaining variables are used to account for changes in the qualitative and quantitative composition of coke deposits. The numerical algorithm based on the integro-interpolation method is constructed to study the model. The constructed model was became dimensionless from for reducing stiffness to conduct the computational experiment. The computational experiment was implemented taking into account the actual technological conditions of catalyst oxidative regeneration. The pictures of the distribution of concentrations and mass fractions of coke in the pores of the catalyst grain are presented in conclusion.
Keywords: oxidative regeneration, nonlinear model, chemical kinetics, stiff system, integro-interpolation method. 
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I. M. Gubaydullin; E. E. Peskova; O. S. Yazovtseva; A. N. Zagoruiko. Numerical simulation of oxidative regeneration of a spherical catalyst grain. Matematičeskoe modelirovanie, Tome 34 (2022) no. 11, pp. 48-66. http://geodesic.mathdoc.fr/item/MM_2022_34_11_a3/

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