Numerical simulations of single phase reacting flows in randomly packed fixed-bed reactors and experimental validation

Randomly packed fixed-bed reactors are widely used in the chemical process industries. Their design is usually based on pseudo-homogeneous model equations with averaged semi-empirical parameters. However, this design concept fails for low tube-to-particle diameter ratios (=aspect ratios) where local phenomena dominate. The complete three-dimensional (3D) structure of the packing has therefore to be considered in order to resolve the local inhomogeneities. New numerical methods and the increase of computational power allow us to simulate in detail single phase reacting flows in such reactors, exclusively based on material properties and the 3D description of the geometry, thus without the use of semi-empirical data. The successive simulation steps (packing generation, fluid flow and species calculation) and their validation with experimental data are described in this paper. In order to synthetically generate realistic random packings of spherical particles, we apply a Monte-Carlo method. The subsequent numerical simulation of the 3D flow field and coupled mass transport of reacting species is done by means of lattice Boltzmann methods. The simulation results reveal that not only the local behaviour but also integral quantities like the pressure drop depend remarkably on the local structural properties of the packings, a feature which is neglected when using correlations with averaged values.