Abstract
We describe a technique for particle-based simulations of heterogeneous
catalysis in open-cell foam structures, which is based on isotropic
Stochastic Rotation Dynamics (iSRD) together with Constructive Solid
Geometry (CSG). The approach is validated by means of experimental
results for the low-temperature water-gas shift reaction in an open-cell
foam structure modeled as inverse sphere packing. Considering the
relation between Sherwood and Reynolds number, we find two distinct
regimes meeting approximately at the strut size Reynolds number 10. For
typical parameters from the literature, we find that the catalyst
density in the washcoat can be reduced considerably without a notable
loss of conversion efficiency. We vary the porosity to determine optimum
open-cell foam structures, which combine low flow resistance with high
conversion efficiency and find large porosity values to be favorable not
only in the mass transfer limited regime but also in the intermediate
regime.