Towards a particle based approach for multiscale modeling of heterogeneous catalytic reactors

Sengar, A.; Kuipers, J. A.M.; van Santen, R. A.; Padding, J.T.

doi:10.1016/j.ces.2018.10.038

Towards a particle based approach for multiscale modeling of heterogeneous catalytic reactors

Title

Towards a particle based approach for multiscale modeling of heterogeneous catalytic reactors

Author

Sengar, A. (Eindhoven University of Technology)
Kuipers, J. A.M. (Eindhoven University of Technology)
van Santen, R. A. (Eindhoven University of Technology)
Padding, J.T. (TU Delft Complex Fluid Processing; TU Delft Intensified Reaction and Separation Systems)

Date

2019

Abstract

Particle based approaches are one of the recent modeling techniques to overcome the computational limitation in multiscale modeling of complex processes, for example a heterogeneous catalytic reactor. We propose an efficient model for a chemical reactor where hydrodynamics of the solvent is determined by Stochastic Rotation Dynamics and a reaction occurs over a catalytic surface where the reaction kinetics follows the mean-field assumption. We highlight the modeling techniques required to simulate such a system and then validate the model for its separate and combined components of convection, diffusion and reaction(s). A dimensionless analysis helps compare processes occurring at different scales. We determine the Reynolds number, Re, and the Damkohler numbers, Da and Da_L in terms of key quantities. The approach is then used to analyse a reaction (a) following the Langmuir-Hinshelwood kinetics, (b) generating product particles with different self-diffusivity values as compared to the reactant particles. The model developed can further incorporate reactions occurring inside complex geometries (pore diffusion) and also be used to study complex reaction systems for which the mean-field assumption is no longer valid.

Subject

Heterogenous catalysis
Multicomponent diffusion
Multiscale modelling
Nonlinear reactions
Stochastic rotation dynamics
Unsteady state modelling

To reference this document use:

http://resolver.tudelft.nl/uuid:08410afc-56ad-4319-ae3b-8a494f2ffa98

DOI

https://doi.org/10.1016/j.ces.2018.10.038

ISSN

0009-2509

Source

Chemical Engineering Science, 198, 184-197

Part of collection

Institutional Repository