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

Abstract 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 (kCS), catalyst deactivation (kd), and chain transfer (ktr) 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.