Modelling and Optimization of Semibatch Toluene Mononitration with Mixed Acid from Performance and Safety Viewpoints

Abstract The mononitration of toluene by mixed acid has been taken as a specific case of a heterogeneous reaction and a mathematical model that simultaneously takes into account mass transfer phenomena and chemical kinetics has been developed. Further, the effect of phase inversion on the overall reaction rate has been included. An extensive experimental programme has been followed using adiabatic and heat flow calorimetry, supported by chemical analysis. A series of toluene nitration experiments have been carried out to study the influences of different operating conditions such as temperature, stirring speed, feeding rate and H 2 SO 4 concentration, and to compare these with the simulation predictions. The results and their implications for analysing and subsequently optimizing these type of processes from both performance and safety points of view are then discussed.