Continuum multiscale modeling of absorption processes in micro- and nanocatalysts

authored by: Maximilian Köhler, Philipp Junker, Daniel Balzani
Abstract: In this paper, we propose a novel, semi-analytic approach for the two-scale, computational modeling of concentration transport in packed bed reactors. Within the reactor, catalytic pellets are stacked, which alter the concentration evolution. Firstly, the considered experimental setup is discussed and a naive one-scale approach is presented. This one-scale model motivates, due to unphysical fitted values, to enrich the computational procedure by another scale. The computations on the second scale, here referred to as microscale, are based on a proper investigation of the diffusion process in the catalytic pellets from which, after continuum-consistent considerations, a sink term for the macroscopic advection–diffusion–reaction process can be identified. For the special case of a spherical catalyst pellet, the parabolic partial differential equation at the microscale can be reduced to a single ordinary differential equation in time through a semi-analytic approach. After the presentation of our model, we show results for its calibration against the macroscopic response of a simple standard mass transport experiment. Based thereon, the effective diffusion parameters of the catalyst pellets can be identified.
Organisation(s): Institute of Continuum Mechanics
External Organisation(s): Ruhr-Universität Bochum
Type: Article
Journal: Archive of applied mechanics
Volume: 92
Pages: 2207-2223
No. of pages: 17
ISSN: 0939-1533
Publication date: 07.2022
Publication status: Published
Peer reviewed: Yes
ASJC Scopus subject areas: Mechanical Engineering
Electronic version(s): https://doi.org/10.1007/s00419-022-02172-8 (Access: Open)
: Details in the research portal "Research@Leibniz University"

BibTeX

@article{1e850c4f546143e8a4f7c11af83aa82f,
title = "Continuum multiscale modeling of absorption processes in micro- and nanocatalysts",
abstract = "In this paper, we propose a novel, semi-analytic approach for the two-scale, computational modeling of concentration transport in packed bed reactors. Within the reactor, catalytic pellets are stacked, which alter the concentration evolution. Firstly, the considered experimental setup is discussed and a naive one-scale approach is presented. This one-scale model motivates, due to unphysical fitted values, to enrich the computational procedure by another scale. The computations on the second scale, here referred to as microscale, are based on a proper investigation of the diffusion process in the catalytic pellets from which, after continuum-consistent considerations, a sink term for the macroscopic advection–diffusion–reaction process can be identified. For the special case of a spherical catalyst pellet, the parabolic partial differential equation at the microscale can be reduced to a single ordinary differential equation in time through a semi-analytic approach. After the presentation of our model, we show results for its calibration against the macroscopic response of a simple standard mass transport experiment. Based thereon, the effective diffusion parameters of the catalyst pellets can be identified.",
keywords = "Calibration, Catalysis, Multiscale diffusion",
author = "Maximilian K{\"o}hler and Philipp Junker and Daniel Balzani",
note = "Funding Information: We thank Hrishikesh Joshi from Max Planck Institute for Coal Research, M{\"u}lheim a.d. Ruhr, Germany, for fruitful discussions and for providing the experimental data. ",
year = "2022",
month = jul,
doi = "10.1007/s00419-022-02172-8",
language = "English",
volume = "92",
pages = "2207--2223",
journal = "Archive of applied mechanics",
issn = "0939-1533",
publisher = "Springer Verlag",
number = "7",
}