TY - JOUR
T1 - Towards a particle based approach for multiscale modeling of heterogeneous catalytic reactors
AU - Sengar, A.
AU - Kuipers, J. A.M.
AU - van Santen, R. A.
AU - Padding, J. T.
PY - 2019
Y1 - 2019
N2 - 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 DaL 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geometries (pore diffusion) and also be used to study complex reaction systems for which the mean-field assumption is no longer valid.
AB - 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 DaL 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.
KW - Heterogenous catalysis
KW - Multicomponent diffusion
KW - Multiscale modelling
KW - Nonlinear reactions
KW - Stochastic rotation dynamics
KW - Unsteady state modelling
UR - http://www.scopus.com/inward/record.url?scp=85055743698&partnerID=8YFLogxK
U2 - 10.1016/j.ces.2018.10.038
DO - 10.1016/j.ces.2018.10.038
M3 - Article
AN - SCOPUS:85055743698
SN - 0009-2509
VL - 198
SP - 184
EP - 197
JO - Chemical Engineering Science
JF - Chemical Engineering Science
ER -