Berlin 2018 – scientific programme
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O: Fachverband Oberflächenphysik
O 16: Heterogeneous Catalysis: Theory
O 16.11: Talk
Monday, March 12, 2018, 17:45–18:00, MA 141
Enthalpy consistent finite difference lattice Boltzmann method for catalytic flow simulations — •Daniel Berger1, Ana-Sunčana Smith2,3, David Smith3, and Jens Harting1,4 — 1Forschungszentrum Jülich GmbH, Helmholtz-Institut Erlangen-Nürnberg for Renewable Energy — 2Institute for Theoretical Physics I, University of Erlangen-Nürnberg — 3Ruđer Bošković Institute, Zagreb, Croatia — 4Department of Applied Physics, Eindhoven University of Technology, Eindhoven, The Netherlands
Many catalyst devices employ porous or foam-like structures to optimize the surface to volume ratio in order to maximize the catalytic efficiency. The porous structure leads to a complex macroscopic mass and heat transport. Local heat accumulation changes the local reaction conditions, which in turn affects the catalytic turn over rate and eventually compromises the stability of the catalytic device.
We present a coupled finite differences thermal lattice Boltzmann model (FD-LBM) to simulate catalytic reactions through porous media. The thermal LBM is used to solve the heat and mass transport in the gas domain, while the chemical surface reactions are incorporated in a very flexible fashion through the flux boundary conditions at the walls. This scheme is further augmented by a finite difference solver to solve the heat equation in the solid and across the gas-solid interface for a consistent treatment of the reaction enthalpy.
To show the strength and flexibility of this model and our implementation, we will report the catalytic turn-over for a wide range of porosities and reaction conditions.