Monte Carlo Simulation of the Microstructure of Linear Olefin Block Copolymers

Abstract

AbstractSummary: Linear olefin block copolymers (OBCs) are novel polyolefins with unique properties developed using the chain shuttling polymerization technology. Typically, OBCs are made in a single reactor with two catalysts having different 1‐olefin reactivity ratios and a chain shuttling agent (CSA), producing linear polymer chains with complex, multi‐block structures, although a dual reactor approach is also possible In this study, OBC chain microstructures were examined using Monte Carlo simulation. Effects of polymerization parameters (chain shuttling probability, propagation probability, and catalyst ratio) on the distribution of number of blocks per chain were investigated and reported for the first time. These results provide useful insights on how to control and describe the microstructures of these important polymers and can be used to establish quantitative relationships between the microstructure and properties of OBCs.