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The presented work is dedicated to the modeling of catalytic reactors using a multiscale approach, based on the combination of cellular automata and Computational Fluid Dynamics (CFD). This work describes the first step in the development of a complex model of catalytic reactors and considers the diffusion of components inside a porous structure of an aluminosilicate catalyst. Various cellular automata were used to generate virtual porous structures of catalysts with specific surface areas equal to 250, 500, and 700 m2/g and to calculate the effective diffusion coefficient for the substance transfer inside the catalysts. The obtained effective diffusion coefficient was included in the CFD model of a laboratory scale reactor simulating extraction of aniline from the catalyst with methanol. Results of numerical experiments carried out using the CFD model were compared with the corresponding experimental data. It is shown that the proposed approach is suitable for describing macroscopic and microscopic mass transfer phenomena on consideration of the catalyst’s structure.

Complex Modeling and Design of Catalytic Reactors Using Multiscale Approach—Part 1: Diffusion in Porous Catalyst