Computers & Chemical Engineering, Vol.25, No.1, 169-176, 2001
Dynamic modeling and simulation of reactive batch distillation
Reactive batch distillation allows to combine the benefits of reactive distillation and batch processes, providing a significant reduction of capital investment and additional flexibility. The predictive process design requires a detailed model considering both the dynamic character of batch processes and the influence of chemical reactions on the mass transfer. Therefore, a rigorous dynamic rate-based approach has been developed including heat and mass transfer, coupled with chemical reaction. Diffusion phenomena in multicomponent mixtures resulting from molecular interactions are taken into account via the Maxwell-Stefan equations. Thermodynamic non-idealities have been considered in the description of the phase equilibrium and the transport equations. The chemical reaction kinetics have been implemented using a quasi-homogeneous approach which is often suitable for the heterogeneous catalysis. The resulting highly nonlinear DAE system has been discretized and implemented into a numerical solver. The developed model has been applied to a semi-batch process for the production of methyl acetate, performed in a packed column with a new catalytic packing. For the model validation, several experiments have been carried out in a pilot plant column. A comparison of the simulation results and the experimental data and numerical investigations for the determination of the most sensitive parameters are presented.
Keywords:reactive batch distillation;rate-based approach;dynamic simulation;multicomponent mass transfer;catalytic distillation