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 bands characteristi...
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| Дата: | 2015 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
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Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2015
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| Назва видання: | Физика низких температур |
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| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/127931 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
irk-123456789-127931 |
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irk-123456789-1279312018-01-01T03:03:10Z 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 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. 2015 Article 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 http://dspace.nbuv.gov.ua/handle/123456789/127931 en Физика низких температур Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| topic |
10th International Conference on Cryocrystals and Quantum Crystals 10th International Conference on Cryocrystals and Quantum Crystals |
| spellingShingle |
10th International Conference on Cryocrystals and Quantum Crystals 10th International Conference on Cryocrystals and Quantum Crystals Tychengulova, A. Aldiyarov, A. Drobyshev, A. Molecular dynamics simulation of thermodynamic and transport properties of H-bonded low-temperature substances 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. |
| format |
Article |
| author |
Tychengulova, A. Aldiyarov, A. Drobyshev, A. |
| author_facet |
Tychengulova, A. Aldiyarov, A. Drobyshev, A. |
| author_sort |
Tychengulova, A. |
| title |
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_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_sort |
molecular dynamics simulation of thermodynamic and transport properties of h-bonded low-temperature substances |
| publisher |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| publishDate |
2015 |
| topic_facet |
10th International Conference on Cryocrystals and Quantum Crystals |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/127931 |
| 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. |
| series |
Физика низких температур |
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2023-10-18T20:54:13Z |
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2023-10-18T20:54:13Z |
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