Dynamic Monte Carlo Simulation of Olefin Block Copolymers (OBCs) Produced via Chain-Shuttling Polymerization: Effect of Kinetic Rate Constants on Chain Microstructure

Olefin block copolymers (OBCs) are thermoplastic elastomers with unique statistical multiblock structures produced by chain-shuttling polymerization. In this study, a dynamic Monte Carlo model is used to simulate the effect of changing chain-shuttling (k(CS)), catalyst deactivation (k(d)), and chain transfer (k(tr)) rate constants on the microstructure of OBCs made in a semi-batch reactor. The simulations show how each rate constant governs different aspects of the OBC chains and provide guidelines on how to fine-tune OBC microstructure to achieve precisely designed multiblock structures.