Many innovative catalytic technologies have been developed in the past decade as a response to the world’s rapidly growing demand for a more efficient and sustainable exploitation of energy and material resources. An example is oxidative coupling of methane (OCM), which is considered one of the most promising processes to valorize methane directly into ethylene. The performance of a heterogeneous catalytic process is the result of a complex interaction of phenomena at very different time and length scales. Even in the simplest reactor configurations (i.e., a packed bed reactor), conversion and selectivities are affected by transport phenomena at the pellet scale as well as concentration, temperature, pressure and velocity gradients at the reactor scale. Fundamental multiscale modeling of catalytic processes is the key to obtain a better understanding of catalytic systems, improve existing technologies and develop novel reactor concepts. Computational fluid dynamics (CFD) is hereby needed to predict flow fields and transport phenomena, while the use of microkinetic models for both gas and surface chemistry allows an accurate description of each elementary step at the microscale.
Nowadays, reactive CFD studies with detailed chemistry are still mostly limited to combustion applications. The coupling of CFD with detailed kinetic models for heterogeneous catalysis is only a recently emerging research field, but one with an enormous potential, both scientifically and economically. During Dr. Vandewalle’s PhD, she developed catchyFOAM (CATalytic CHemistrY FOAM), an OpenFOAM-based CFD code, targeted at Euler-Euler simulations of catalytic fluidized bed reactors using detailed microkinetic mechanisms for both the gas phase and catalytic surface chemistry. The catchyFOAM framework was then used to study OCM in a gas-solid vortex reactor. In this talk, she will give an overview of the main outcomes of her PhD research, as well as discuss her future plans for particle-resolved modeling of both packed and fluidized beds.