Kinetics and microstructure of ethylene/1-octene copolymerization: From coordinative chain transfer to chain shuttling polymerization

We introduce a theoretical model based upon Kinetic Monte Carlo (KMC) simulation approach capable of quantifying chain shuttling copolymerization (CSP) of ethylene and 1-octene in a semibatch operation. To make a deeper understanding of kinetics and evolution of microstructure, the reversible transfer reaction is firstly investigated by applying each of the individual catalysts to the reaction media and the competences and shortcomings of a qualified set of CSP catalysts are discussed based on coordinative chain transfer copolymerization (CCTP) requirements. A detailed simulation study is also provided, which reflects and compares the contributions of chain transfer reversibility and other chain breaking reactions

Keywords:

chain shuttling polymerization , coordinative chain transfer polymerization , Monte Carlo simulation