Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results
We have investigated temperature trends of the microscopic structure of the SPC/E and TIP4P-Ew water models in terms of the pair distribution functions, coordination numbers, the average number of hydrogen bonds, the distribution of bonding states of a single molecule as well as the angular distribu...
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| Published in: | Condensed Matter Physics |
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| Date: | 2015 |
| Main Authors: | , , |
| Format: | Article |
| Language: | English |
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Інститут фізики конденсованих систем НАН України
2015
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| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/153513 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results / E. Galicia-Andrés, H. Dominguez, O. Pizio // Condensed Matter Physics. — 2015. — Т. 18, № 1. — С. 13603:1-11. — Бібліогр.: 42 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862588715435556864 |
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| author | Galicia-Andrés, E. Dominguez, H. Pizio, O. |
| author_facet | Galicia-Andrés, E. Dominguez, H. Pizio, O. |
| citation_txt | Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results / E. Galicia-Andrés, H. Dominguez, O. Pizio // Condensed Matter Physics. — 2015. — Т. 18, № 1. — С. 13603:1-11. — Бібліогр.: 42 назв. — англ. |
| collection | DSpace DC |
| container_title | Condensed Matter Physics |
| description | We have investigated temperature trends of the microscopic structure of the SPC/E and TIP4P-Ew water models in terms of the pair distribution functions, coordination numbers, the average number of hydrogen bonds, the distribution of bonding states of a single molecule as well as the angular distribution of molecules by using the constant pressure molecular dynamics simulations. The evolution of the structure is put in correspondence with the dependence of water density on high temperatures down to the region of temperatures where the system becomes supercooled. It is shown that the fraction of molecules with three and four bonds determine the maximum density for both models. Moreover, the temperature dependence of the dielectric constant is obtained and analyzed.
Ми дослiдили температурнi залежностi мiкроскопiчної структури моделей води SPC/E i TIP4P-Ew в термiнах парних функцiй розподiлу, координацiйних чисел, середнього числа водневих зв’язкiв, розподiлу
зв’язаних станiв однiєї молекули, використовуючи метод молекулярної динамiки при постiйногму тиску.
Еволюцiя структури поставлена у вiдповiднiсть до залежностi густини води вiд температури в областi, що
знаходиться мiж високими температурами i температурами, де система стає переохолодженою. Показано, що частка молекул з трьома i чотирма зв’язками визначає максимальну густину для обох моделей.
Бiльш того, отримано i проаналiзовано температурну залежнiсть дiелектричної сталої.
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| first_indexed | 2025-11-27T02:28:44Z |
| format | Article |
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| id | nasplib_isofts_kiev_ua-123456789-153513 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1607-324X |
| language | English |
| last_indexed | 2025-11-27T02:28:44Z |
| publishDate | 2015 |
| publisher | Інститут фізики конденсованих систем НАН України |
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| spelling | Galicia-Andrés, E. Dominguez, H. Pizio, O. 2019-06-14T10:42:47Z 2019-06-14T10:42:47Z 2015 Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results / E. Galicia-Andrés, H. Dominguez, O. Pizio // Condensed Matter Physics. — 2015. — Т. 18, № 1. — С. 13603:1-11. — Бібліогр.: 42 назв. — англ. 1607-324X DOI:10.5488/CMP.18.13603 arXiv:1504.01217 PACS: 61.20.-p, 61.20.Gy, 61.20.Ja, 65.20.Jk https://nasplib.isofts.kiev.ua/handle/123456789/153513 We have investigated temperature trends of the microscopic structure of the SPC/E and TIP4P-Ew water models in terms of the pair distribution functions, coordination numbers, the average number of hydrogen bonds, the distribution of bonding states of a single molecule as well as the angular distribution of molecules by using the constant pressure molecular dynamics simulations. The evolution of the structure is put in correspondence with the dependence of water density on high temperatures down to the region of temperatures where the system becomes supercooled. It is shown that the fraction of molecules with three and four bonds determine the maximum density for both models. Moreover, the temperature dependence of the dielectric constant is obtained and analyzed. Ми дослiдили температурнi залежностi мiкроскопiчної структури моделей води SPC/E i TIP4P-Ew в термiнах парних функцiй розподiлу, координацiйних чисел, середнього числа водневих зв’язкiв, розподiлу
 зв’язаних станiв однiєї молекули, використовуючи метод молекулярної динамiки при постiйногму тиску.
 Еволюцiя структури поставлена у вiдповiднiсть до залежностi густини води вiд температури в областi, що
 знаходиться мiж високими температурами i температурами, де система стає переохолодженою. Показано, що частка молекул з трьома i чотирма зв’язками визначає максимальну густину для обох моделей.
 Бiльш того, отримано i проаналiзовано температурну залежнiсть дiелектричної сталої. E.G. was supported by CONACyT of Mexico under Ph.D. scholarship. E.G. and O.P. are grateful to
 Dr. T. Patsahan for very helpful discussions and valuable comments. O.P. is grateful to David Vazquez for
 technical support of this work. en Інститут фізики конденсованих систем НАН України Condensed Matter Physics Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results Температурна залежнiсть мiкроскопiчної структури i аномалiя густини в моделях води SPC/E та TIP4P-Ew. Результати моделювання методом молекулярної динамiки Article published earlier |
| spellingShingle | Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results Galicia-Andrés, E. Dominguez, H. Pizio, O. |
| title | Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results |
| title_alt | Температурна залежнiсть мiкроскопiчної структури i аномалiя густини в моделях води SPC/E та TIP4P-Ew. Результати моделювання методом молекулярної динамiки |
| title_full | Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results |
| title_fullStr | Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results |
| title_full_unstemmed | Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results |
| title_short | Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results |
| title_sort | temperature dependence of the microscopic structure and density anomaly of the spc/e and tip4p-ew water models. molecular dynamics simulation results |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/153513 |
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