Molecular dynamics simulation of thermodynamic and transport properties of H-bonded low-temperature substances
The results of modeling of isotopic water mixture clusters in nitrogen and argon cryomatrices are presented. Earlier,
 our experimental studies of water mixture in cryomatrix have shown that changes in the concentration of
 analyte in matrix leads to a splitting of the absorption ban...
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| Published in: | Физика низких температур |
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| Date: | 2015 |
| Main Authors: | , , |
| Format: | Article |
| Language: | English |
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Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2015
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| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/127931 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Molecular dynamics simulation of thermodynamic and transport properties of H-bonded low-temperature substances / A. Tychengulova, A. Aldiyarov, A. Drobyshev // Физика низких температур. — 2015. — Т. 41, № 6. — С. 582-587. — Бібліогр.: 18 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862552084470038528 |
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| author | Tychengulova, A. Aldiyarov, A. Drobyshev, A. |
| author_facet | Tychengulova, A. Aldiyarov, A. Drobyshev, A. |
| citation_txt | Molecular dynamics simulation of thermodynamic and transport properties of H-bonded low-temperature substances / A. Tychengulova, A. Aldiyarov, A. Drobyshev // Физика низких температур. — 2015. — Т. 41, № 6. — С. 582-587. — Бібліогр.: 18 назв. — англ. |
| collection | DSpace DC |
| container_title | Физика низких температур |
| description | The results of modeling of isotopic water mixture clusters in nitrogen and argon cryomatrices are presented. Earlier,
our experimental studies of water mixture in cryomatrix have shown that changes in the concentration of
analyte in matrix leads to a splitting of the absorption bands characteristic frequencies of the molecules in the IR
spectrum. Moreover the multiplicity of characteristic absorption bands in the IR spectrum remained unchanged during
heating of the samples from the condensation temperature to the sublimation temperature of the matrix element.
In order to find out what structure of clusters is responsible for the immutability of the absorption bands in the vibrational
spectrum during thermal cycling of the samples, computer research of water molecules enclosed in nitrogen
and argon cryomatrices by the molecular dynamics simulation was conducted. For this purpose, theoretical
studies were carried out using computer software packages, that implement used by us semi empirical and ab initio
molecular dynamics methods. As a result of the research, the data must be obtained are of theoretical interest for
summarizing the physical and chemical properties of systems, consisting of water molecules, and their combination
with inert gases for studying the properties of molecular crystals composed of small molecules.
|
| first_indexed | 2025-11-25T21:02:35Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-127931 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 0132-6414 |
| language | English |
| last_indexed | 2025-11-25T21:02:35Z |
| publishDate | 2015 |
| publisher | Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| record_format | dspace |
| spelling | Tychengulova, A. Aldiyarov, A. Drobyshev, A. 2017-12-31T13:50:01Z 2017-12-31T13:50:01Z 2015 Molecular dynamics simulation of thermodynamic and transport properties of H-bonded low-temperature substances / A. Tychengulova, A. Aldiyarov, A. Drobyshev // Физика низких температур. — 2015. — Т. 41, № 6. — С. 582-587. — Бібліогр.: 18 назв. — англ. 0132-6414 PACS: 61.50.–f, 78.30–j, 68.35.Rh https://nasplib.isofts.kiev.ua/handle/123456789/127931 The results of modeling of isotopic water mixture clusters in nitrogen and argon cryomatrices are presented. Earlier,
 our experimental studies of water mixture in cryomatrix have shown that changes in the concentration of
 analyte in matrix leads to a splitting of the absorption bands characteristic frequencies of the molecules in the IR
 spectrum. Moreover the multiplicity of characteristic absorption bands in the IR spectrum remained unchanged during
 heating of the samples from the condensation temperature to the sublimation temperature of the matrix element.
 In order to find out what structure of clusters is responsible for the immutability of the absorption bands in the vibrational
 spectrum during thermal cycling of the samples, computer research of water molecules enclosed in nitrogen
 and argon cryomatrices by the molecular dynamics simulation was conducted. For this purpose, theoretical
 studies were carried out using computer software packages, that implement used by us semi empirical and ab initio
 molecular dynamics methods. As a result of the research, the data must be obtained are of theoretical interest for
 summarizing the physical and chemical properties of systems, consisting of water molecules, and their combination
 with inert gases for studying the properties of molecular crystals composed of small molecules. This work was financially supported by the Ministry of
 Education and Science of the Republic of Kazakhstan, grant
 IPS 31 with the state registration number № 0113RK00382. en Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України Физика низких температур 10th International Conference on Cryocrystals and Quantum Crystals Molecular dynamics simulation of thermodynamic and transport properties of H-bonded low-temperature substances Article published earlier |
| spellingShingle | Molecular dynamics simulation of thermodynamic and transport properties of H-bonded low-temperature substances Tychengulova, A. Aldiyarov, A. Drobyshev, A. 10th International Conference on Cryocrystals and Quantum Crystals |
| title | Molecular dynamics simulation of thermodynamic and transport properties of H-bonded low-temperature substances |
| title_full | Molecular dynamics simulation of thermodynamic and transport properties of H-bonded low-temperature substances |
| title_fullStr | Molecular dynamics simulation of thermodynamic and transport properties of H-bonded low-temperature substances |
| title_full_unstemmed | Molecular dynamics simulation of thermodynamic and transport properties of H-bonded low-temperature substances |
| title_short | Molecular dynamics simulation of thermodynamic and transport properties of H-bonded low-temperature substances |
| title_sort | molecular dynamics simulation of thermodynamic and transport properties of h-bonded low-temperature substances |
| topic | 10th International Conference on Cryocrystals and Quantum Crystals |
| topic_facet | 10th International Conference on Cryocrystals and Quantum Crystals |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/127931 |
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