Monte Carlo Simulation of Copolymer Heterogeneity in Atom Transfer Radical Copolymerization of Styrene and N-Butyl Acrylate
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%.
[1] W. Braunecker, K. Matyjaszewski, "Controlled/living radical
polymerization: Features, developments, and perspectives," Prog.
Polym. Sci., vol. 32, pp. 93-146, 2007.
[2] 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.
[3] 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.
[4] 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.
[5] 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.
[1] W. Braunecker, K. Matyjaszewski, "Controlled/living radical
polymerization: Features, developments, and perspectives," Prog.
Polym. Sci., vol. 32, pp. 93-146, 2007.
[2] 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.
[3] 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.
[4] 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.
[5] 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.
@article{"International Journal of Chemical, Materials and Biomolecular Sciences:64568", author = "Mohammad Najafi and Hossein Roghani-Mamaqani and Mehdi Salami-Kalajahi and Vahid Haddadi-Asl", title = "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%.", keywords = "Atom Transfer Radical Copolymerization, MonteCarlo Simulation, Copolymer Heterogeneity, Styrene n-ButylAcrylate", volume = "5", number = "2", pages = "206-3", }