文章基本信息

标题：Complex Modeling and Design of Catalytic Reactors Using Multiscale Approach—Part 1: Diffusion in Porous Catalyst
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作者：Natalia Menshutina ; Evgeniy Lebedev ; Andrey Kolnoochenko 等
期刊名称：Computation
电子版ISSN：2079-3197
出版年度：2020
卷号：8
期号：1
页码：11-27
DOI：10.3390/computation8010011
出版社：MDPI Publishing
摘要：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.
关键词：catalytic reactors; Computational Fluid Dynamics; CFD; cellular automata; porous structure; diffusion catalytic reactors ; Computational Fluid Dynamics ; CFD ; cellular automata ; porous structure ; diffusion