Chromatographic reactor modelling

Reactive chromatography is a special topic in chemical reaction engineering, consisting of the combination of chemical reaction and chromatographic separation. The main idea is to avoid a further separation unit, by performing reaction and separation in one unique equipment, allowing process intensification. This technology is usually applied in hydrolysis (or esterification) reactions, that undergoes through the reaching of chemical equilibrium. The chromatographic reactor application would lead to complete conversion, by separating reactants and products as the reaction proceeds. Modelling is certainly a delicate issue for chromatographic reactor to optimize the operation conditions, thus different approaches were published. The aim of the present work is to show a novel chromatographic reactor model, were all the physical and chemical phenomena involved and described by a rigorous approach. The fluid-dynamics was treated by axial dispersion approach, and the Péclet number values were obtained from dedicated experiments. The external fluid-solid mass transfer was calculated from existing correlations, demonstrating to be negligible for the modelled chromatographic reactor. The intraparticle mass diffusion was assumed to be the sum of two parallel contributions, i.e. porous and surface diffusivity. The model was tested on literature data for methyl acetate hydrolysis experiments with satisfactory results, obtaining reliable values of the surface diffusivity. A sensitivity analysis was conducted highlighting that the model can predict complete ester conversion and product separation.