Towards predictive simulation of single feed semibatch reaction crystallization

A population balance model is developed over single-feed semi-batch reaction crystallization of benzoic acid. The model is evaluated by comparison with experimental data, and simulations are carried out to advance the understanding of the process. The model accounts for chemical reaction micro and me, somixing, primary nucleation, crystal growth and growth rate dispersion (GRD). Two mechanistic mixing models are evaluated: the segregated feed model and the engulfment model (E-model) with mesomixing. When the mixing is described by the E-model (engulfment model) and GRD is accounted for, the model quite well captures the influence of reactant concentrations, agitation rate, feed point location, feed pipe diameter, total feeding time and crystallizer volume, on the product weight mean size. When using the SF-model (segregated feed model) the results are less satisfactory. The kinetics of nucleation and crystal growth have a great impact on the results of the simulations, influencing the product weight mean size as well as the response to changes in the processing conditions. A new set of kinetic data for benzoic acid derived from semi-batch experimental results are presented. (c) 2008 Elsevier Ltd. All rights reserved.