Microcanonical molecular dynamics simulation of the vitreous phase transition of poly(binaphthylphosphazene)

V. D. Samith, A. R. Ruíz-Fernández, V. E. Bahamondes-Padilla, D. Muñoz-Gacitúa, E. Ramos-Moore, S. Davis

Resultado de la investigación: Contribución a una revistaArtículo

2 Citas (Scopus)


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.

Idioma originalInglés
Páginas (desde-hasta)90-97
Número de páginas8
PublicaciónJournal of Non-Crystalline Solids
EstadoPublicada - 15 mar 2017

Áreas temáticas de ASJC Scopus

  • Materiales electrónicos, ópticos y magnéticos
  • Cerámicos y compuestos
  • Física de la materia condensada
  • Química de los materiales

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    Samith, V. D., Ruíz-Fernández, A. R., Bahamondes-Padilla, V. E., Muñoz-Gacitúa, D., Ramos-Moore, E., & Davis, S. (2017). Microcanonical molecular dynamics simulation of the vitreous phase transition of poly(binaphthylphosphazene). Journal of Non-Crystalline Solids, 460, 90-97. https://doi.org/10.1016/j.jnoncrysol.2017.01.023