Industrial & Engineering Chemistry Research, Vol.34, No.2, 468-473, 1995
A Methodology for the A-Priori Selection of Catalyst Particle Models
Numerical simulation with catalytic reactor models demands the use of computationally efficient intraparticle models because of the need for repetitive evaluation of the effectiveness factors. Some of the most widely used models of this type are the flux and the dusty-gas models, based on the Stefan-Maxwell equation, and the effective diffusivity model. But these are known to have varying degrees of rigour and computational speed, and in the absence of any conclusive evidence about the relative efficacy of these models, one often tends to use complex models in situations when simpler models suffice. The present work addresses this problem and suggests a procedure for the a priori selection of a suitable intraparticle model in a given situation. This is based on the interactions among the various constituents making up the reaction system and the type of regime prevailing within the catalyst pellet. With the help of this methodology, it has been shown that the effective diffusivity model, in spite of its shortcomings, could be safely used even when the intraparticle regime is diffusion-controlled, if the flux interactions among the species are low. Its use should however be restricted to cases with reaction-rate-controlled regimes, if there are strong interactions.