Theoretical Modeling of Average Block Structure in Chain-Shuttling α-Olefin Copolymerization Using Dual Catalysts

We report the theoretical derivation of a kinetic model for the prediction of average block structures such as number-average blocks, average block length, and average number of linkage points per chain, etc., in chain shuttling polymerization in the presence of dual catalysts based on the proposed mechanism. We further investigate how the chain shuttling rate constant and virgin chain shuttling agent (CSA) feed rate affect the average block structures predicted by this theoretical model for polymers produced in a continuous stirred tank reactor (CSTR). The simulations demonstrate that the coordination of dual catalysts and CSA is the key to enabling a successful chain shuttling polymerization system.