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- W2578482502 abstract "Properties of poly(binaphthoxyphosphazene)s were investigated employing molecular dynamics simulations in the original microcanonical ensemble. In particular we have applied our methodology to the case of isotactic poly-(2,2´-dioxy-1,1´-binaphthylphosphazene) (P-DBNP) in order to estimate the vitreous transition temperature Tg, the energy barrier Δμβ for β-relaxation of the BNP unit, and the thermodynamic entropy of the system. According to our results, the transition is consistent with the Adam-Gibbs model and the specific rotation of α and β-relaxations, which varies significantly with the molecular weight Mw. Our results suggest a rapid interconversion between the different proportions of the chiral R and S repeating units (70% and 30%, respectively) of the non-isotactic copolymer below 523 K and a slow atropisomerization of the DBNP units above 523 K which, in agreement with recent predictions on glassy polymer matrices, becomes much faster as the temperature approaches Tg ~ 573 K." @default.
- W2578482502 created "2017-01-26" @default.
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- W2578482502 date "2017-03-01" @default.
- W2578482502 modified "2023-10-11" @default.
- W2578482502 title "Microcanonical molecular dynamics simulation of the vitreous phase transition of poly(binaphthylphosphazene)" @default.
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- W2578482502 doi "https://doi.org/10.1016/j.jnoncrysol.2017.01.023" @default.
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