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

Natalia Menshutina,Evgeniy Lebedev,Igor Lebedev,Andrey Kolnoochenko,Pavel Tsygankov

doi:10.3390/computation8010011

Natalia Menshutina, Evgeniy Lebedev + Show 3 more

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https://doi.org/10.3390/computation8010011

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Abstract

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.

Highlights

Introduction400 units) [1], in large-capacity and fine chemicals (the annual output of large-capacity plants alone exceeds $700 billion in cash equivalent) [2], to prevent environmental pollution via development of low-waste technologies [3], to reduce the pollution level of wastewater [4], industrial emissions [5], and transport exhaust gases [6]
The importance of heterogeneous catalysis for modern chemical production processes is doubtless.Catalytical technologies are used for fuel production [1], in large-capacity and fine chemicals [2], to prevent environmental pollution via development of low-waste technologies [3], to reduce the pollution level of wastewater [4], industrial emissions [5], and transport exhaust gases [6]
When using porous materials with a complex disordered structure, an important task is to study the dynamics of the processes occurring both in the internal pore volume and outside the structure

Summary

Introduction

400 units) [1], in large-capacity and fine chemicals (the annual output of large-capacity plants alone exceeds $700 billion in cash equivalent) [2], to prevent environmental pollution via development of low-waste technologies [3], to reduce the pollution level of wastewater [4], industrial emissions [5], and transport exhaust gases [6] Such relevance of catalytic processes leads to the fact that research and development activities aimed at improving efficiency of catalysts, development of new technological processes using catalysts, new equipment designs, etc., are continuously growing.

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