Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4PEw water models and the modified TraPPE model for DME were applied. Our principal focus w...
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| Дата: | 2017 |
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| Автори: | , , , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2017
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/157010 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures / J. Gujt, H. Dominguez, S. Sokolowski, O. Pizio // Condensed Matter Physics. — 2017. — Т. 20, № 3. — С. 33603: 1–14. — Бібліогр.: 66 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
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irk-123456789-1570102019-06-20T01:27:19Z Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures Gujt, J. Dominguez, H. Sokolowski, S. Pizio, O. Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4PEw water models and the modified TraPPE model for DME were applied. Our principal focus was to explore the trends of behaviour of the structural properties in terms of the radial distribution functions, coordination numbers and number of hydrogen bonds between molecules of different species, and of conformations of DME molecules. Thermodynamic properties, such as density, molar volume, enthalpy of mixing and heat capacity at constant pressure have been examined. Finally, the self-diffusion coefficients of species and the dielectric constant of the system were calculated and analyzed. Для того, щоб дослiдити широкий набiр властивостей модельних сумiшей вода-1,2-диметоксиетан (DME) в залежностi вiд концентрацiї, проведено комп’ютерне моделювання методом молекулярної динамiки в iзобарично-iзотермiчному ансамблi. Для води застосовано моделi SPC-E i TIP4P-Ew, а для DME — модифiковану модель TraPPE. Нашим основним завданням було дослiдити тенденцiю поведiнки структурних властивостей в термiнах радiальних функцiй розподiлу, координацiйних чисел та чисел водневих зв’язкiв мiж молекулами рiзних сортiв, а також конформацiї молекул DME. Вивчено термодинамiчнi властивостi, такi як густина, молярний об’єм, ентальпiя змiшування i питома теплоємнiсть при постiйному тиску. Накiнець, обчислено i проаналiзовано коефiцiєнти самодифузiї сортiв i дiелектричну сталу системи. 2017 Article Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures / J. Gujt, H. Dominguez, S. Sokolowski, O. Pizio // Condensed Matter Physics. — 2017. — Т. 20, № 3. — С. 33603: 1–14. — Бібліогр.: 66 назв. — англ. 1607-324X PACS: 61.20.-p, 61.20-Gy, 61.20.Ja, 65.20.+w DOI:10.5488/CMP.20.33603 arXiv:1710.01204 http://dspace.nbuv.gov.ua/handle/123456789/157010 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 |
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties
of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4PEw water models and the modified TraPPE model for DME were applied. Our principal focus was to explore
the trends of behaviour of the structural properties in terms of the radial distribution functions, coordination
numbers and number of hydrogen bonds between molecules of different species, and of conformations of DME
molecules. Thermodynamic properties, such as density, molar volume, enthalpy of mixing and heat capacity
at constant pressure have been examined. Finally, the self-diffusion coefficients of species and the dielectric
constant of the system were calculated and analyzed. |
| format |
Article |
| author |
Gujt, J. Dominguez, H. Sokolowski, S. Pizio, O. |
| spellingShingle |
Gujt, J. Dominguez, H. Sokolowski, S. Pizio, O. Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures Condensed Matter Physics |
| author_facet |
Gujt, J. Dominguez, H. Sokolowski, S. Pizio, O. |
| author_sort |
Gujt, J. |
| title |
Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures |
| title_short |
Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures |
| title_full |
Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures |
| title_fullStr |
Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures |
| title_full_unstemmed |
Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures |
| title_sort |
isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2017 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/157010 |
| citation_txt |
Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures / J. Gujt, H. Dominguez, S. Sokolowski, O. Pizio // Condensed Matter Physics. — 2017. — Т. 20, № 3. — С. 33603: 1–14. — Бібліогр.: 66 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-05-20T17:51:13Z |
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