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Multi-scale Modelling of Structured Reactors Open Access


Other title
data mapping
multi-scale modelling
Structured Reactor
monolith reactor
gauze reactor
Type of item
Degree grantor
University of Alberta
Author or creator
Supervisor and department
Hayes, Robert Edward (Chemical and Materials Engineering)
Examining committee member and department
Yeung, Anthony (Chemical and Materials Engineering)
Kolaczkowski, Stan (Chemical Engineering)
Semagina, Natalia (Chemical and Materials Engineering)
Olfert, Jason (Mechanical Engineering)
Department of Chemical and Materials Engineering
Chemical Engineering
Date accepted
Graduation date
Doctor of Philosophy
Degree level
The overall objective is to research methods for the efficient simulation of structured reactors using models that can capture as much of the real micro scale phenomena as possible within the constraint of running in a realistic amount of computer time. The problem of modelling a complete reactor can be visualized as one of multi-scale modelling. Taking monolith reactors as an example, at the molecular level (micro-scale) there are the mechanistic models for the reaction kinetics. The meso scale can be defined as the channel level, in which the diffusion and reaction steps in the washcoat are considered, as is the mass and energy transfer between the fluid in the channel and the solid wall. The macro-scale is defined as the entire reactor that is modelled as a continuum. The challenge is to determine a method to capture the micro-scale information in the macro-scale model. Furthermore, the micro-scale model will be based on data determined in an appropriate experimental apparatus. In this study, the use of data based models for the monolith reactor and a gauze type reactor are explored. The information for the small scales is pre-compiuted and stored in a look-up table, which is accessed during execution of the macro-model. Through the analysis of the CFD simulation, it has been shown that this method can reduce the computation time significantly with good results.
Permission is hereby granted to the University of Alberta Libraries to reproduce single copies of this thesis and to lend or sell such copies for private, scholarly or scientific research purposes only. Where the thesis is converted to, or otherwise made available in digital form, the University of Alberta will advise potential users of the thesis of these terms. The author reserves all other publication and other rights in association with the copyright in the thesis and, except as herein before provided, neither the thesis nor any substantial portion thereof may be printed or otherwise reproduced in any material form whatsoever without the author's prior written permission.
Citation for previous publication
T. Nien, J.P. Mmbaga, R.E. Hayes and M. Votsmeier, Hierarchical multi-scale model reduction in the simulation of catalytic converters, Chemical Engineering Science, 93 362-375 2013.R. Litto, T. Nien, R.E. Hayes, J.P. Mmbaga, M. Votsmeier, Parametric Study of a Recuperative Catalytic Converter, Catalysis Today, 188 106-112 2012.A. Fadic, T. Nien, J.P. Mmbaga, R.E. Hayes and M. Votsmeier, A Case Study in Multiscale Model Reduction: Effect of Cell Density on Methane Ignition in Monolith Reactors, to be submitted to the Cdn J. of Chem. Eng.

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