Summary: In order to investigate the influence of reactivity ratios and initial feed composition on the microstructure of macromolecules in free radical copolymerization, a comprehensive study was carried out using a Monte Carlo simulation method. As a result, a new procedure was introduced to modify the works of others on the initiation step. The variation of the copolymer composition and the fashion of the arrangement of monomers in simulated chains were evaluated as a function of copolymerization parameters. The model was capable of monitoring any change in azeotropy as well as the magnitude and direction of composition drift from the azeotrope point. The maximum reachable conversion (MRC) was predicted for different combinations of initial feed compositions and reactivity ratios. According to the simulation results, a critical conversion where the macromolecules produced inherited the maximum allowed alternation was obtained for the reactivity ratios given.
Change of sequence distribution of simulated copolymer chains with conversion for various initial feed compositions on a triangular graph (rA = 0.5, rB = 0.9).
