Complex Modelling and Design of Catalytic Reactors Using Multiscale Approach—Part 2: Catalytic Reactions Modelling with Cellular Automata Approach
-
Published:2020-10-10
Issue:4
Volume:8
Page:87
-
ISSN:2079-3197
-
Container-title:Computation
-
language:en
-
Short-container-title:Computation
Author:
Menshutina Natalia,Lebedev Igor,Lebedev Evgeniy,Kolnoochenko Andrey,Troyankin Alexander,Dashkin Ratmir,Shishanov Michael,Flegontov Pavel,Burdeyniy Maxim
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.
Funder
Ministry of Higher Education and Science of The Russian Federation
Subject
Applied Mathematics,Modelling and Simulation,General Computer Science,Theoretical Computer Science
Reference38 articles.
1. Beiträge zur Kenntniss der flüchtigen organischen Basen
2. Notizen
3. MDI, TDI and the Polyurethane Industry/MDI and TDI: Safety, Health and the Environment: A Source Book and Practical Guide;Allport,2003
4. Trends in industrial catalysis in the polyurethane industry