A multiscale scheme for modeling catalytic flow reactors

Debarshi Majumder, Linda J. Broadbelt*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

A multiscale modeling approach was developed to capture concentration variations in the fluid in two dimensions for catalytic flow reactors. The methodology couples continuum descriptions of the fluid phase and kinetic Monte Carlo simulations of the catalyst domain. A number of catalytic domains, placed as patches along the length of the reactor, were solved using kinetic Monte Carlo (kMC) and linked with a finite difference (FD) solver for the fluid phase. Patch dynamics concepts, such as lifting, restriction and interpolation, were employed to provide the complete set of boundary conditions to the continuum solver. A simple kinetic mechanism involving adsorption, desorption and a single-step surface reaction was used to validate the approach by comparing the solution obtained using the multiscale scheme with a model solved using a wholly implicit solution. Solutions from a mean-field model and the multiscale scheme for a system in which surface diffusion was low were then contrasted.

Original languageEnglish (US)
Pages (from-to)4214-4228
Number of pages15
JournalAIChE Journal
Volume52
Issue number12
DOIs
StatePublished - Dec 2006

Keywords

  • Gap-tooth scheme
  • Kinetic Monte Carlo
  • Membrane reactors
  • Molecular square catalysts
  • Monolith reactors
  • Multiscale hybrid technique
  • Patch dynamics

ASJC Scopus subject areas

  • Biotechnology
  • Environmental Engineering
  • Chemical Engineering(all)

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