Understanding the Microstructure of Living Ethylene/1‐Octene Block Copolymers with Dynamic Monte Carlo Simulation

Abstract

Living ethylene/1‐olefin copolymerization with multiple comonomer feeding stages allows the production of living block copolymers (LBCs) with well‐controlled microstructures. A dynamic Monte Carlo model is developed to simulate the production of LBCs in a semibatch reactor, and it is used to study how the polymer microstructure evolves during the polymerization. The model also describes how chain transfer reactions affect the microstructure of LBC blocks. These model predictions provide useful guidelines for producing LBCs with precisely designed microstructures.

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

“…The proposed dynamic MC model was based on Gillespie's algorithm, which has been used to study transient responses in several polymerization systems . A schematic diagram of the dynamic MC algorithm used for chain‐shuttling polymerization in this investigation is shown in Scheme 1 .…”

Monte Carlo Simulation of Olefin Block Copolymers: Bivariate Distribution of Molecular Weight and Chemical Composition

“…; their model also showed the effects of chain shuttling rate constant and initial concentration of the CSA on the overall microstructural distribution . Their model was later extended to describe the system of living block copolymers (LBC) …”

Molecular Weight Distribution Simulation in Equilibrium Ring‐Opening Polymerization: A New Macroscopic Model

“…Molecular weight (MW) and molecular weight distribution (MWD) are very important molecular parameters to describe the structure of polymers and key factors that affect their properties . Though examination methods such as gel permeation chromatography and small‐angle laser scattering are widely used, simulation has been extensively studied and becomes a near irreplaceable method to investigate MWD . The Monte Carlo method was adopted by former researchers to study kinetic parameters and MWD of various polymerizations, including free radical polymerization, polycondensation, and ionic polymerization .…”

“…[1,2] Though examination methods such as gel permeation chromatography and small-angle laser scattering are widely used, [3][4][5] simulation has been extensively studied and becomes a near irreplaceable method to investigate MWD. [6][7][8][9][10][11][12][13] The Monte Carlo method was adopted by former researchers to study kinetic parameters and MWD of various polymerizations, including free radical polymerization, polycondensation, and ionic polymerization. [6][7][8][9][10] MWD of mixtures that coincided well with experimental results was given as well.…”

“…[6][7][8][9][10][11][12][13] The Monte Carlo method was adopted by former researchers to study kinetic parameters and MWD of various polymerizations, including free radical polymerization, polycondensation, and ionic polymerization. [6][7][8][9][10] MWD of mixtures that coincided well with experimental results was given as well. However, simulations of polysiloxane, polyamide, and polylactic acid synthesis were rarely investigated and discussed according to current literature.…”