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Monte Carlo Simulation of Copolymer Heterogeneity in Atom Transfer Radical Copolymerization of Styrene and N-Butyl Acrylate
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%.
Digital Object Identifier (DOI): doi.org/10.5281/zenodo.1085301Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1248
 W. Braunecker, K. Matyjaszewski, "Controlled/living radical polymerization: Features, developments, and perspectives," Prog. Polym. Sci., vol. 32, pp. 93-146, 2007.
 S. Zhu, "Highly efficient methods for the preparation of shape-persistent macrocyclics," J. Polym. Sci., Part B: Polym. Phys., vol. 37, pp. 2692- 2704, 1999.
 J. Lutz, K. Matyjaszewski, "Kinetic modeling of the chain-end functionality in atom transfer radical polymerization," Macromol. Chem. Phys., vol. 203, pp. 1385-1395, 2002.
 M. Najafi, V. Haddadi-Asl, Y. Mohammadi, "Application of the Monte Carlo Simulation Method to the Investigation of Peculiar Free-Radical Copolymerization Reactions: Systems with Both Reactivity Ratios Greater than Unity (rA > 1 and rB > 1)" J. Applied Polymer Science, 2007, 106, 4138-4147.
 M. Najafi, V. Haddadi-Asl, M. Salami-Kalajahi, H. Roughani Mamaqani, "Application of the Monte Carlo simulation method to the Investigation of the effect of chain-length-dependent bimolecular termination on ATRP" e-Polymers, 2009, No. 030.