Modelling and optimization of a multifunctional catalytic fixed-bed reactor for acetone self-condensation to mesitylene

Abstract

A mathematical model able to simulate the behavior of multifunctional one-pot catalytic fixed-bed reactors has been developed in this article. Acetone self-condensation-dehydration to mesitylene was selected as model reaction that requires the simultaneous presence of basic and acid catalysts.The model is based on momentum, mass and energy conservation equations solved on a 2D axisymmetric coordinate system of the fixed bed. This model was validated with experiments carried out in a bench-scale reactor using commercial size pellets of TiO₂ and Al-MCM-41 catalysts. The simulations were used to optimize the operating conditions and scale-up the multifunctional one-pot catalytic reactor. The optimization was done by means of a sensitivity analysis of the key reactor variables: temperature, pressure, space velocity, and catalyst fraction. The best performance (64% acetone conversion and 30.7% mesitylene yield) was achieved using a double-bed reactor configuration, formed by a first bed of TiO₂ followed by a second bed of Al-MCM-41.The proposed approach enables the optimization of jet-fuel additives production from renewable sources based on acetone. The developed model and insights from this study provide a foundation for further optimization and commercialization of the process, contributing to the development of sustainable chemical processes in the aviation sector.