Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy

Quasi-binary phosphate-vanadate glasses have been studied by both IR spectroscopy and a novel method of molecular dynamics with a non-constant force field. This method is used for the self-assembly of structural models of glasses. The obtained models and the glass network structure are analyzed quan...

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Autores principales:	A. A. Raskovalov, N. S. Saetova, I. S. Popov
Formato:	article
Lenguaje:	EN RU
Publicado:	Uralʹskij federalʹnyj universitet imeni pervogo Prezidenta Rossii B.N. Elʹcina 2021
Materias:	phosphate-vanadate glasses ir spectroscopy non-constant force field molecular dynamics self-assembly Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/81d506f7a2e444ef8eab7b3b10cf98a9
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spelling	oai:doaj.org-article:81d506f7a2e444ef8eab7b3b10cf98a92021-12-01T05:53:11ZStructural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy2411-141410.15826/chimtech.2021.8.2.11https://doaj.org/article/81d506f7a2e444ef8eab7b3b10cf98a92021-06-01T00:00:00Zhttps://journals.urfu.ru/index.php/chimtech/article/view/5103https://doaj.org/toc/2411-1414Quasi-binary phosphate-vanadate glasses have been studied by both IR spectroscopy and a novel method of molecular dynamics with a non-constant force field. This method is used for the self-assembly of structural models of glasses. The obtained models and the glass network structure are analyzed quantitatively using element distribution by the number of R–O–R bonds (R is phosphorous or vanadium) and 4-, 6-, and 8-membered cycles. The bends on the concentration dependences of atoms distribution in the second coordination sphere agree well with changing the shape of IR spectra. Based on the cycle analysis, the formation of cycles is shown to be more characteristic for vanadate fragments that can form 4-membered cycles, which, according to Zachariasen’s rule, negatively affects glass-forming ability.A. A. RaskovalovN. S. SaetovaI. S. PopovUralʹskij federalʹnyj universitet imeni pervogo Prezidenta Rossii B.N. Elʹcina articlephosphate-vanadate glassesir spectroscopynon-constant force fieldmolecular dynamicsself-assemblyChemistryQD1-999ENRUChimica Techno Acta, Vol 8, Iss 2 (2021)
institution	DOAJ
collection	DOAJ
language	EN RU
topic	phosphate-vanadate glasses ir spectroscopy non-constant force field molecular dynamics self-assembly Chemistry QD1-999
spellingShingle	phosphate-vanadate glasses ir spectroscopy non-constant force field molecular dynamics self-assembly Chemistry QD1-999 A. A. Raskovalov N. S. Saetova I. S. Popov Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy
description	Quasi-binary phosphate-vanadate glasses have been studied by both IR spectroscopy and a novel method of molecular dynamics with a non-constant force field. This method is used for the self-assembly of structural models of glasses. The obtained models and the glass network structure are analyzed quantitatively using element distribution by the number of R–O–R bonds (R is phosphorous or vanadium) and 4-, 6-, and 8-membered cycles. The bends on the concentration dependences of atoms distribution in the second coordination sphere agree well with changing the shape of IR spectra. Based on the cycle analysis, the formation of cycles is shown to be more characteristic for vanadate fragments that can form 4-membered cycles, which, according to Zachariasen’s rule, negatively affects glass-forming ability.
format	article
author	A. A. Raskovalov N. S. Saetova I. S. Popov
author_facet	A. A. Raskovalov N. S. Saetova I. S. Popov
author_sort	A. A. Raskovalov
title	Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy
title_short	Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy
title_full	Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy
title_fullStr	Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy
title_full_unstemmed	Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy
title_sort	structural changes in v2o5-p2o5 glasses: non-constant force field molecular dynamics and ir spectroscopy
publisher	Uralʹskij federalʹnyj universitet imeni pervogo Prezidenta Rossii B.N. Elʹcina
publishDate	2021
url	https://doaj.org/article/81d506f7a2e444ef8eab7b3b10cf98a9
work_keys_str_mv	AT aaraskovalov structuralchangesinv2o5p2o5glassesnonconstantforcefieldmoleculardynamicsandirspectroscopy AT nssaetova structuralchangesinv2o5p2o5glassesnonconstantforcefieldmoleculardynamicsandirspectroscopy AT ispopov structuralchangesinv2o5p2o5glassesnonconstantforcefieldmoleculardynamicsandirspectroscopy
_version_	1718405485078511616

Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy

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