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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| Дата: | 2015 |
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| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2015
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/153513 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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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irk-123456789-1535132019-06-15T01:27:01Z 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. 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. 2015 Article 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 http://dspace.nbuv.gov.ua/handle/123456789/153513 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| 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. |
| format |
Article |
| author |
Galicia-Andrés, E. Dominguez, H. Pizio, O. |
| spellingShingle |
Galicia-Andrés, E. Dominguez, H. Pizio, O. Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results Condensed Matter Physics |
| author_facet |
Galicia-Andrés, E. Dominguez, H. Pizio, O. |
| author_sort |
Galicia-Andrés, E. |
| title |
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_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_sort |
temperature dependence of the microscopic structure and density anomaly of the spc/e and tip4p-ew water models. molecular dynamics simulation results |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2015 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/153513 |
| 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. |
| series |
Condensed Matter Physics |
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2023-05-20T17:39:56Z |
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