Refined kinetic model for the simulation of polycarbonate synthesis via continuous melt transesterification

This paper establishes a kinetic model for the polymerization and condensation occurring during the melt transesterification of bisphenol A (BPA) and diphenyl carbonate (DPC). The model is based on molecular fragments and functional groups, treating polymers as an assembly of four types of chain segments. This study delves into the reaction mechanisms underlying the polycondensation of BPA and DPC, offering fresh perspectives on the process. Kinetic equations pertinent to the polycondensation mechanism were deduced from the analysis and then rigorously tested against experimental data to ascertain their validity. Kinetic constants emerged through the fitting of this experimental data, lending credence to the model's accuracy. Utilizing the Aspen Plus software, the model was applied to simulate the annual production of 100,000 tons of polycarbonate (PC). The simulation facilitated the optimization of the operating conditions for each reactor, yielding valuable insights for scaling up to industrial production.