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: Article

2 Citas (Scopus)

Resumen

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 originalEnglish
Páginas (desde-hasta)90-97
Número de páginas8
PublicaciónJournal of Non-Crystalline Solids
Volumen460
DOI
EstadoPublished - 15 mar 2017

Huella dactilar

Energy barriers
Polymer matrix
Superconducting transition temperature
Molecular dynamics
Entropy
Copolymers
Phase transitions
Molecular weight
Thermodynamics
molecular dynamics
Computer simulation
molecular weight
copolymers
proportion
simulation
transition temperature
methodology
entropy
Temperature
thermodynamics

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

Citar esto

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
Samith, V. D. ; Ruíz-Fernández, A. R. ; Bahamondes-Padilla, V. E. ; Muñoz-Gacitúa, D. ; Ramos-Moore, E. ; Davis, S. / Microcanonical molecular dynamics simulation of the vitreous phase transition of poly(binaphthylphosphazene). En: Journal of Non-Crystalline Solids. 2017 ; Vol. 460. pp. 90-97.
@article{3d2ad56f8c9d44dc8c32d9d47c6bcadb,
title = "Microcanonical molecular dynamics simulation of the vitreous phase transition of poly(binaphthylphosphazene)",
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.",
keywords = "Differential scanning calorimetry, Glass transition temperature, Microcanonical ensemble, Molecular dynamics simulations, Poly(binaphthoxyphosphazene)s, Thermal degradation analysis",
author = "Samith, {V. D.} and Ru{\'i}z-Fern{\'a}ndez, {A. R.} and Bahamondes-Padilla, {V. E.} and D. Mu{\~n}oz-Gacit{\'u}a and E. Ramos-Moore and S. Davis",
year = "2017",
month = "3",
day = "15",
doi = "10.1016/j.jnoncrysol.2017.01.023",
language = "English",
volume = "460",
pages = "90--97",
journal = "Journal of Non-Crystalline Solids",
issn = "0022-3093",
publisher = "Elsevier",

}

Samith, VD, Ruíz-Fernández, AR, Bahamondes-Padilla, VE, 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, vol. 460, pp. 90-97. https://doi.org/10.1016/j.jnoncrysol.2017.01.023

Microcanonical molecular dynamics simulation of the vitreous phase transition of poly(binaphthylphosphazene). / Samith, V. D.; Ruíz-Fernández, A. R.; Bahamondes-Padilla, V. E.; Muñoz-Gacitúa, D.; Ramos-Moore, E.; Davis, S.

En: Journal of Non-Crystalline Solids, Vol. 460, 15.03.2017, p. 90-97.

Resultado de la investigación: Article

TY - JOUR

T1 - Microcanonical molecular dynamics simulation of the vitreous phase transition of poly(binaphthylphosphazene)

AU - Samith, V. D.

AU - Ruíz-Fernández, A. R.

AU - Bahamondes-Padilla, V. E.

AU - Muñoz-Gacitúa, D.

AU - Ramos-Moore, E.

AU - Davis, S.

PY - 2017/3/15

Y1 - 2017/3/15

N2 - 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.

AB - 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.

KW - Differential scanning calorimetry

KW - Glass transition temperature

KW - Microcanonical ensemble

KW - Molecular dynamics simulations

KW - Poly(binaphthoxyphosphazene)s

KW - Thermal degradation analysis

UR - http://www.scopus.com/inward/record.url?scp=85009915393&partnerID=8YFLogxK

U2 - 10.1016/j.jnoncrysol.2017.01.023

DO - 10.1016/j.jnoncrysol.2017.01.023

M3 - Article

AN - SCOPUS:85009915393

VL - 460

SP - 90

EP - 97

JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

SN - 0022-3093

ER -