Whereas detailed kinetic models have
already been implemented widely
in computational fluid dynamics (CFD) simulations of gas-phase processes,
CFD modeling of reactive gas–solid processes with detailed
kinetics, especially in fluidized bed reactors, is a largely unexplored
territory. To fill this gap, for the first time, an Euler–Euler
based code, CATalytic CHemistrY FOAM (catchyFOAM) is developed to
simulate gas–solid fluidized bed reactors while using microkinetic
models for both the gas phase and the heterogeneous catalyst. First,
the code is validated and tested by comparing with pseudohomogeneous
ideal plug flow simulations, i.e., not explicitly accounting for separate
gas and solid phases. Next, the capabilities of the model are illustrated
by simulations of a gas–solid vortex reactor (GSVR) for the
oxidative coupling of methane (OCM), with and without including pellet-scale
mass transfer resistances and at both isothermal and adiabatic conditions.
These simulations show that catchyFOAM is a powerful tool with numerous
possibilities to design novel fluidized bed reactors and to optimize
the conditions for processes involving catalytic surface chemistry,
whether or not simultaneous with reactions in the gas phase (e.g.,
OCM, fluid catalytic cracking, catalytic partial oxidation).