Multicomponent mass diffusion in porous pellets: Effects of flux models on the pellet level and impacts on the reactor level. Application to methanol synthesis



A heterogeneous model has been derived for a fixed packed-bed reactor producing methanol. Several closures for the intra-particle mass diffusion fluxes; Maxwell–Stefan, Wilke, dusty gas and Wilke–Bosanquet, have been compared on the level of the catalyst pellet and the impacts of the different particle flux closures on the reactor performance are investigated. A preparatory study of the transport phenomena on the pellet level is recommended prior to any large-scale reactor simulation to determine what are the rate determining transport mechanisms. Hence, if Knudsen diffusion is apparent on the level of the pellet, a combined bulk and Knudsen diffusion model should naturally be used in the reactor simulations as well, because Knudsen diffusion can influence significantly on the reactor conversion. Minor differences are observed between the diffusion flux models on both pellet and reactor level. Hence, for the reactor operation conditions applied in this study, the Wilke model is a good approximation to the rigorous Maxwell–Stefan model, and similarly, the Wilke–Bosanquet model is an appropriate model to use in replacement for the dusty gas model. Moreover, variable pressure and viscous flow can be neglected in the pellet model, as the effect of these contributions are not visible at neither pellet or reactor level. © 2011 Canadian Society for Chemical Engineering