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

B Demir, ACS APPLIED POLYMER MATERIALS, 3, 2722-2731 (2021).

DOI: 10.1021/acsapm.1c00265

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.

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