Estimation of effective diffusion coefficient and its effect on effectiveness factor for hds catalytic process: a multi-scale approach

Abstract

Effectiveness factors have great relevance in multiphase reactors modeling since they are the conventional way of incorporating the effects of intra-particle resistance reaction rate. This work determines the description level effect of catalytic pellet microstructure on mass and energy effective transport coefficients prediction, isothermal and no isothermal. For such a purpose some results about on evaluation of the effective diffusivity and conductivity with the methodology of volume averaging were applied. The obtained results along with a Langmuir–Hinshelwood/Hougen–Watson kinetic expression were applied to establish the concentration and temperature fields in a catalytic particle. The evaluation of concentration field and effectiveness factors were developed using two different models: pseudohomogeneous mass and energy transport model for a catalytic particle with reaction in all domain, and heterogeneous mass and energy transport model with fluid-catalytic surface interphase reaction for a realistic porous structure model. The results show the differences in concentration and temperature profiles between both models and consequently in effectiveness factors. This could be ascribed to the form of evaluation of effective transport coefficients used in the pseudo-homogeneous model, and presumably to the simple shape of the unit cells used for the solution of the closure problem for the average transport equations with homogeneous reaction.