Monte Carlo simulation of copolymerization and compositional inhomogeneity of copolymers: comparison to experimental data

Abstract

A review is given of the methods used to calculate copolymer composition as a function of chain length. A Monte Carlo simulation of copolymerization, which considers the initiation and propagation steps and yields cumulative copolymer composition as a function of chain length, is described in detail. The results of the simulations for three copolymer systems show that the initiation step significantly influences the short chains but its effect rapidly vanishes with increasing chain length. The results of the simulations for the three copolymer systems are compared to experimentally determined composition-chain length distributions. The agreement of the simulations and the experimental data is good for long chains but poor for short chains.