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Sengar A, Kuipers JAM, van Santen RA, et al. Particle-based modeling of heterogeneous chemical kinetics including mass transfer. Phys Rev E. 2017;96(2):022115doi: 10.1103/PhysRevE.96.022115.
Sengar, A., Kuipers, J. A. M., van Santen, R. A., & Padding, J. T. (2017). Particle-based modeling of heterogeneous chemical kinetics including mass transfer. Physical review. E, 96(2), 022115. https://doi.org/10.1103/PhysRevE.96.022115
Sengar, A, et al. "Particle-based modeling of heterogeneous chemical kinetics including mass transfer." Physical review. E vol. 96,2 (2017): 022115. doi: https://doi.org/10.1103/PhysRevE.96.022115
Sengar A, Kuipers JAM, van Santen RA, Padding JT. Particle-based modeling of heterogeneous chemical kinetics including mass transfer. Phys Rev E. 2017 Aug;96(2):022115. doi: 10.1103/PhysRevE.96.022115. Epub 2017 Aug 08. PMID: 28950548.
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Phys Rev E. 2017 Aug;96(2):022115. doi: 10.1103/PhysRevE.96.022115. Epub 2017 Aug 08.

Particle-based modeling of heterogeneous chemical kinetics including mass transfer.

Physical review. E

A Sengar, J A M Kuipers, Rutger A van Santen, J T Padding

Affiliations

  1. Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands.
  2. Institute for Complex Molecular Systems, Eindhoven University of Technology, P.O. Box 513, 5600 MB, Eindhoven, The Netherlands.
  3. Process and Energy Department, Delft University of Technology, Leeghwaterstraat 39, 2628 CB, Delft, The Netherlands.

PMID: 28950548 DOI: 10.1103/PhysRevE.96.022115

Abstract

Connecting the macroscopic world of continuous fields to the microscopic world of discrete molecular events is important for understanding several phenomena occurring at physical boundaries of systems. An important example is heterogeneous catalysis, where reactions take place at active surfaces, but the effective reaction rates are determined by transport limitations in the bulk fluid and reaction limitations on the catalyst surface. In this work we study the macro-micro connection in a model heterogeneous catalytic reactor by means of stochastic rotation dynamics. The model is able to resolve the convective and diffusive interplay between participating species, while including adsorption, desorption, and reaction processes on the catalytic surface. Here we apply the simulation methodology to a simple straight microchannel with a catalytic strip. Dimensionless Damkohler numbers are used to comment on the spatial concentration profiles of reactants and products near the catalyst strip and in the bulk. We end the discussion with an outlook on more complicated geometries and increasingly complex reactions.

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