A Bespoke Computational Procedure to Incorporate CO₂ as a Renewable Feedstock into Polycarbonates

Coupling CO2 with renewable feedstocks, such as alkene oxides, to produce epoxy polymer is a promising way in transforming CO2 into a useful form, instead of storing it for long. Here, molecular dynamics simulations have been utilized to model the polymerization of polycarbonates based on CO2 and alkyl epoxides including 1-butene oxide, 1-hexene oxide, 1-octene oxide, and 1-decene oxide. Our computational protocol will provide a platform to elucidate the structure/property relationship in polycarbonates, leading to an enhanced understanding of these polymers. The in-depth understanding of the structure–property relationships in these copolymers is a complementary key strategy to advance the use of CO2-sourced polymers over oil-based polymers.