Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 107: Heterogeneous Catalysis: Theory II

O 107.6: Vortrag

Freitag, 24. März 2017, 11:45–12:00, TRE Phy

Thermal lattice Boltzmann method for catalytic flows — •Daniel Berger1, Ana Smith2,3, David Smith3, and Jens Harting1,41Forschungszentrum 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 thermal multicomponent model based on the entropic lattice Boltzmann method (J. Kang et al., Phys. Rev. B 89, 063310 (2014)) to simulate catalytic reactions through porous media. This method reproduces the Navier-Stokes equations and allows the tracking of temperature dynamics. The viscosity, diffusivity, and heat capacities are calculated from the Lennard-Jones parameters of the gases, while the chemical surface reactions are incorporated in a very flexible fashion through the flux boundary conditions at the walls.

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.

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