Microcanonical molecular dynamics simulation of the vitreous phase transition of poly(binaphthylphosphazene)
JOURNAL OF NON-CRYSTALLINE SOLIDS
| dc.creator | Samith, V D | |
| dc.creator | Ruiz-Fernandez, A R | |
| dc.creator | Bahamondes-Padilla, V E | |
| dc.creator | Muñoz-Gacitua, D | |
| dc.creator | Ramos-Moore, E | |
| dc.creator | Davis, S | |
| dc.date | 2021-08-23T22:47:57Z | |
| dc.date | 2022-07-08T20:17:40Z | |
| dc.date | 2021-08-23T22:47:57Z | |
| dc.date | 2022-07-08T20:17:40Z | |
| dc.date | 2017 | |
| dc.date.accessioned | 2023-08-22T00:55:25Z | |
| dc.date.available | 2023-08-22T00:55:25Z | |
| dc.identifier | 1150357 | |
| dc.identifier | 1150357 | |
| dc.identifier | https://hdl.handle.net/10533/250045 | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/8303173 | |
| dc.description | 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 T-g, the energy barrier Ajig, for beta-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 et and beta-relaxations, which varies significantly with the molecular weight M. 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 T-g similar to 573 K. (C) 2017 Elsevier B.V. All rights reserved. | |
| dc.description | Regular 2015 | |
| dc.description | FONDECYT | |
| dc.description | FONDECYT | |
| dc.language | eng | |
| dc.relation | handle/10533/111557 | |
| dc.relation | handle/10533/111541 | |
| dc.relation | handle/10533/108045 | |
| dc.relation | https://doi.org/10.1016/j.jnoncrysol.2017.01.023 | |
| dc.rights | Atribución-NoComercial-SinDerivadas 3.0 Chile | |
| dc.rights | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
| dc.rights | info:eu-repo/semantics/article | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.title | Microcanonical molecular dynamics simulation of the vitreous phase transition of poly(binaphthylphosphazene) | |
| dc.title | JOURNAL OF NON-CRYSTALLINE SOLIDS | |
| dc.type | Articulo | |
| dc.type | info:eu-repo/semantics/publishedVersion |