Complex Modelling and Design of Catalytic Reactors Using Multiscale Approach—Part 2: Catalytic Reactions Modelling with Cellular Automata Approach

Natalia Menshutina,Michael Shishanov,Igor Lebedev,Andrey Kolnoochenko,Ratmir Dashkin,Evgeniy Lebedev,Maxim Burdeyniy,Alexander Troyankin,Pavel Flegontov

doi:10.3390/computation8040087

Natalia Menshutina, Michael Shishanov + Show 7 more

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https://doi.org/10.3390/computation8040087

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Abstract

The presented work is devoted to reactions of obtaining 4,4’-Diaminodiphenylmethane (MDA) in the presence of a catalyst model. The work describes the importance of studying the MDA obtaining process and the possibility of the cellular automata (CA) approach in the modelling of chemical reactions. The work suggests a CA-model that makes it possible to predict the kinetic curves of the studied MDA-obtaining reaction. The developed model was used to carry out computational experiments under the following different conditions—aniline:formaldehyde:catalyst ratios, stirrer speed, and reaction temperature. The results of computational experiments were compared with the corresponding experimental data. The suggested model was shown to be suitable for predicting MDA-obtaining reaction kinetics. The proposed CA model can be used with the CFD model, suggested in Part 1, allowing the implementation of complex multiscale modeling of a flow catalytic reactor from the molecule level to the level of the entire apparatus.

Highlights

Polyurethane is probably one of the most sought-after products in the world
One of the main input parameters of the catalytic reaction model is the digital structure of the porous catalyst
Thethe structure cancan be obtained from the experimental conditions

Summary

Introduction

Polyurethane is probably one of the most sought-after products in the world. Polyurethane-based materials are of great practical importance and are used in different branches of industry. Isocyanates are one of the key components for the manufacture of polyurethanes. Several diisocyanates are used, but the most important of these are toluene diisocyanate (TDI) and methylene diphenyl diisocyanate (MDI) [3]. The production of MDI is more than 75% of the global market demand for isocyanates. The demand for both polyurethanes and their main raw material, isocyanates, increases by 4–6%, requiring the development of new production capacities for isocyanates, as the current amount of isocyanate produced is not adequate for the rising market

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