Abstract: A high-performance Monte Carlo simulation, which
simultaneously takes diffusion-controlled and chain-length-dependent
bimolecular termination reactions into account, is developed to
simulate atom transfer radical copolymerization of styrene and nbutyl
acrylate. As expected, increasing initial feed fraction of styrene
raises the fraction of styrene-styrene dyads (fAA) and reduces that of
n-butyl acrylate dyads (fBB). The trend of variation in randomness
parameter (fAB) during the copolymerization also varies significantly.
Also, there is a drift in copolymer heterogeneity and the highest drift
occurs in the initial feeds containing lower percentages of styrene, i.e.
20% and 5%.