Transient two-dimensional simulations of monolithic catalysts using detailed models for heterogeneous and homogeneous reactions and transport phenomena for the cata- lytic partial oxidation of lower alkanes

The application of a newly developed computational tool, DETCHEM, for the transient twoand threedimensional simulations of catalytic combustion monoliths is presented. The simulation is based on the coupling of a transient 2D / 3D heat balance of the solid monolith structure with steady-state calculations of the reactive flow in a representative number of channels. The two-dimensional single-channel model uses a boundary-layer approximation including detailed models for heterogeneous and homogeneous reactions as well as transport phenomena. As an example, the computational tool is applied to study the catalytic partial oxidation of methane.