Detailed Microstructure Investigation of Acrylate/Methacrylate Functional Copolymers by Kinetic Monte Carlo Simulation

摘要

A kinetic Monte Carlo simulation model is developed to study the microstructure of acrylic functional copolymers, taking into account all complexities of acrylic kinetics like backbiting, β-scission, and propagation to macromonomer. The model is used to study the bulk and solution copolymerization of butyl acrylate/hydroxyethyl methacrylate in batch and semibatch processes. The model is able to reproduce experimental findings, providing new information that might be difficult to obtain (if possible) by deterministic or experimental methods. With the simulation the influence of the polymerization conditions on the branching density and copolymer composition as a function of chain length are discussed.