Modeling of alternating copolymerization of cyclic anhydrides with epoxides

摘要

Catalyst-assisted alternating ring-opening copolymerization of anhydrides and epoxides was modeled. A theoretical model was developed, which included initiation, propagation and side reactions. Simulations of reactions systems with different catalyst contents were performed. The effect of kinetic parameters on the formation of ether links and the resulting molecular weight of the polymer product was studied using Monte Carlo methods. Also, the effect of initiation of the reacting system by dicarboxylic acid usually present in the anhydride was investigated. It was found, that all the examined factors influenced the simulated polymerization process. The highest molecular weight of the polymer can be obtained at the highest molar ratio of monomers to catalyst, using carefully purified substrates and highly selective catalysts, thereby limiting the side reactions.