Calorimetric approach and simulation for scale-up of a Friedel-Crafts reaction

The present study, on the optimisation of the scale-up of a Friedel-Crafts acylation, joins together experimental calorimetric techniques and simulation techniques. The adopted methodology involved the execution of isothermal tests at different temperatures, using the reaction calorimeter RC1, to obtain the heat flow versus time data. These data were used to perform a kinetic study of the reaction by using the simulation software BatchCAD. The reliability of the adopted kinetic model was confirmed by comparing the experimental data obtained by operating the desired reaction in adiabatic mode (in a Phi-Tec II calorimeter) with the predictions of the kinetic model in the same conditions. Using this kinetic equation it was possible to simulate the process under pilot-plant conditions. The good agreement between the model predictions and the experimental data confirmed the accuracy of the kinetic equations. Finally several large-scale production-plant simulations were carried out varying both dosing time and reaction temperature to maximise the space/time yield and minimise the thermal risks. This led to a high quality and safe process, saving a large part of the time (and money) usually spent in traditional scale-up procedures.