We have developed a new solver for OpenFOAM, that allows for the solution of Navier-Stokes equations for complex and general geometries for reacting flows at surfaces, based on microkinetic descriptions of the surface reactivity. The CatalyticFOAM solver exploits the operator-splitting technique in order to make possible the simulation of multidimensional systems with complex kinetic mechanisms. Such an approach represents an essential step for the first-principles based multiscale analysis of catalytic processes and paves the way towards the rational understanding and development of new reaction/reactor concepts.
Very detailed kinetic schemes, with dozens of species and hundreds of reactions, can be adopted to describe the reactivity in the homogeneous and heterogeneous phases. The kinetic schemes are fully compatible with the standard CHEMKIN format.
CatalyticFOAM is built on the top of the OpenFOAM framework. This means that structured and unstrutured computational meshes can be adopted and state-of-the-art discretization schemes can be efficiently used, in order to perform simulations in arbitrarly complex domains.
In order to manage complex kinetic schemes, with dozens of species and hudreds of reactions, the operator-splitting technique is adopted, which means that the transport terms and the strongly non linear, stiff reaction terms are treated independently, with different numerical methodologies.