Print Email Facebook Twitter Particle-based modeling of heterogeneous chemical kinetics including mass transfer Title Particle-based modeling of heterogeneous chemical kinetics including mass transfer Author Sengar, A. (Eindhoven University of Technology) Kuipers, J.R. (Eindhoven University of Technology) Van Santen, Rutger A. (Eindhoven University of Technology) Padding, J.T. (TU Delft Intensified Reaction and Separation Systems) Date 2017 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. To reference this document use: http://resolver.tudelft.nl/uuid:4cc6803a-b9e9-4ed6-a980-a4072ccf4f20 DOI https://doi.org/10.1103/PhysRevE.96.022115 ISSN 2470-0045 Source Physical Review E, 96 (2) Part of collection Institutional Repository Document type journal article Rights © 2017 A. Sengar, J.R. Kuipers, Rutger A. Van Santen, J.T. Padding Files PDF PhysRevE.96.022115.pdf 1.11 MB Close viewer /islandora/object/uuid:4cc6803a-b9e9-4ed6-a980-a4072ccf4f20/datastream/OBJ/view