Understanding the Formation of Linear Olefin Block Copolymers with Dynamic Monte Carlo Simulation

Chain-shuttling polymerization with dual catalysts has introduced a new class of polyolefins called olefin block copolymers (OBCs). A dynamic Monte Carlo model to describe the kinetics of chain-shuttling copolymerization in a semi-batch reactor is developed, and used it to study how the microstructure of OBCs with different numbers of blocks per chain evolves during polymerization. The model also describes how chain-shuttling rate constants and concentration of chain-shuttling agent affect populations of OBCs with different numbers of blocks per chain. These model predictions are useful to make OBCs with precisely designed microstructures. (Figure presented.).