Multi-scale Modelling of Structured Reactors

  • Author / Creator
  • 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.

  • Subjects / Keywords
  • Graduation date
  • Type of Item
  • Degree
    Doctor of Philosophy
  • DOI
  • License
    This thesis is made available by the University of Alberta Libraries with permission of the copyright owner solely for non-commercial purposes. This thesis, or any portion thereof, may not otherwise be copied or reproduced without the written consent of the copyright owner, except to the extent permitted by Canadian copyright law.
  • Language
  • Institution
    University of Alberta
  • Degree level
  • Department
    • Department of Chemical and Materials Engineering
  • Specialization
    • Chemical Engineering
  • Supervisor / co-supervisor and their department(s)
    • Hayes, Robert Edward (Chemical and Materials Engineering)
  • Examining committee members and their departments
    • Olfert, Jason (Mechanical Engineering)
    • Kolaczkowski, Stan (Chemical Engineering)
    • Semagina, Natalia (Chemical and Materials Engineering)
    • Yeung, Anthony (Chemical and Materials Engineering)