A Novel Multiblock Copolymer of CO2-Based PPC-mb-PBS: From Simulation to Experiment

A kind of new biodegradable materials with high performance in a wide range of temperatures was effectively developed via the combination of theoretical calculations and experimental works. The new polymer of poly(propylene carbonate)-multiblock-poly(butylene succinate) (PPC-mb-PBS) was designed and synthesized from poly(propylene carbonate) (PPC) and poly(butylene succinate) (PBS) segments. The simulation was successfully performed based on their multiblock topology structure. On the basis of the calculation, the Tg of PPC-mb-PBS calculated by molecular dynamics (MD) simulation ranges from −42 to −38 °C that is independent of the block size of PPC segments. The end-to-end distance and mean square displacement (MSD) calculations indicate an inversion behavior of the PPC and PBS between hard and soft segments at different temperatures. The stress–strain behavior of PPC-mb-PBS was also calculated by the MD simulation of uniaxial deformation. The simulated stress of PPC-mb-PBS copolyesters is higher than tha...