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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| Format: | Article |
| Language: | English |
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Ural Federal University
2021-06-01
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| Series: | Chimica Techno Acta |
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| Online Access: | https://chimicatechnoacta.ru/article/view/5103 |
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| 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 |
| collection | DOAJ |
| 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 |
| id | doaj-art-81d506f7a2e444ef8eab7b3b10cf98a9 |
| institution | OA Journals |
| issn | 2411-1414 |
| language | English |
| publishDate | 2021-06-01 |
| publisher | Ural Federal University |
| record_format | Article |
| series | Chimica Techno Acta |
| spelling | doaj-art-81d506f7a2e444ef8eab7b3b10cf98a92025-08-20T01:58:03ZengUral Federal UniversityChimica Techno Acta2411-14142021-06-018210.15826/chimtech.2021.8.2.113932Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopyA. A. Raskovalov0N. S. Saetova1I. S. Popov2Institute of High Temperature Electrochemistry of UB RAS, YekaterinburgVyatka State University, KirovInstitute of Solid State Chemistry of UB RAS, YekaterinburgQuasi-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.https://chimicatechnoacta.ru/article/view/5103phosphate-vanadate glassesir spectroscopynon-constant force fieldmolecular dynamicsself-assembly |
| spellingShingle | A. A. Raskovalov N. S. Saetova I. S. Popov Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy Chimica Techno Acta phosphate-vanadate glasses ir spectroscopy non-constant force field molecular dynamics self-assembly |
| title | 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_short | 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 |
| topic | phosphate-vanadate glasses ir spectroscopy non-constant force field molecular dynamics self-assembly |
| url | https://chimicatechnoacta.ru/article/view/5103 |
| work_keys_str_mv | AT aaraskovalov structuralchangesinv2o5p2o5glassesnonconstantforcefieldmoleculardynamicsandirspectroscopy AT nssaetova structuralchangesinv2o5p2o5glassesnonconstantforcefieldmoleculardynamicsandirspectroscopy AT ispopov structuralchangesinv2o5p2o5glassesnonconstantforcefieldmoleculardynamicsandirspectroscopy |