| Abstract
| - A nonequilibrium model (MECRES equations) for the simulation of catalytic distillation (CD)processes developed by Huang et al. (Chem. Eng. Sci. 1998, 53, 3489; 2000, 55, 5919) wasimproved so as to provide a more generalized three-phase model for the simulation and optimaldesign of a CD process. Instead of using the overall mass transfer coefficients for the reactionzone determined for our column, the vapor and liquid mass transfer equations in the MECRESmodel were modified to take into account the effect of multicomponent mass transfer accordingto multicomponent mass transfer theory. In addition, temperature gradients among the vapor,liquid, and solid (catalyst) phases were considered. The heat transfer rates in the heat balanceswere calculated according to multicomponent heat transfer theory. The CD process for the aldolcondensation of acetone to diacetone alcohol was simulated using this improved model. Themodel predictions for the product yield and selectivity are in excellent agreement withexperimental CD data. The simulation profiles of the temperature along the column and thecomposition in the reboiler are in better agreement with the experimental data than thosesimulated by the MECRES model. This improved model is more generalized and will be used tosimulate the new CD process for the oligomerization of butenes developed in our laboratory.
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