Abstract
Catalytic combustion in a structured catalyst was used to test advantages of computational fluid dynamics (CFD) codes with respect to simpler approaches to simulation of actual data and kinetic studies. Published experimental data on square channels and segmented monoliths were compared and used as a basis for parametric studies. The relevance of temperatureโdependent transport properties was quantified. A comparison of 2โD approximations with a full 3โD model, which predicts a different ignition behavior, shows that the latter is needed to properly describe actual data. The segmentation of the monolith shows some influence on the overall combustion rate. The sensitivity analysis of the importance of chemical kinetics relative to mass transport suggests a need for a better description of surface mechanism, even if the simulated data are not uniquely under chemical control. A parameterโfitting procedure for kinetic studies based on the detailed 3โD, segmented CFD model was developed and successfully tested for modeling inhibition by water. Results show that more detailed surface and gasโphase reactions mechanisms must be included, but only after developing and validating a comparably detailed model of the momentum and heat transport in the actual geometry of the real process.