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

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.