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

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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geometries (pore diffusion) and also be used to study complex reaction systems for which the mean-field assumption is no longer valid.

TaalEngels
Pagina's184-187
TijdschriftChemical Engineering Science
Volume198
DOI's
StatusGepubliceerd - 28 apr 2019

Vingerafdruk

Chemical reactors
Reaction kinetics
Reynolds number
Hydrodynamics
Kinetics
Geometry
Convection

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    Citeer dit

    @article{d1091e33fe85454989db5f52e719db45,
    title = "Towards a particle based approach for multiscale modeling of heterogeneous catalytic reactors",
    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 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.",
    keywords = "Heterogenous catalysis, Multicomponent diffusion, Multiscale modelling, Nonlinear reactions, Stochastic rotation dynamics, Unsteady state modelling",
    author = "A. Sengar and J.A.M. Kuipers and {van Santen}, R.A. and J.T. Padding",
    year = "2019",
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    doi = "10.1016/j.ces.2018.10.038",
    language = "English",
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    pages = "184--187",
    journal = "Chemical Engineering Science",
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    publisher = "Elsevier",

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    Towards a particle based approach for multiscale modeling of heterogeneous catalytic reactors. / Sengar, A. (Corresponding author); Kuipers, J.A.M.; van Santen, R.A.; Padding, J.T.

    In: Chemical Engineering Science, Vol. 198, 28.04.2019, blz. 184-187.

    Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

    TY - JOUR

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    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.

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