On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-methanol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient conditions. The SPC/E and TIP4P/Ew water models are used in combinatio...
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| Дата: | 2015 |
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| Автори: | , , , |
| 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/123456789/155275 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results / E. Galicia-Andrés, H. Dominguez, L. Pusztai, O. Pizio // Condensed Matter Physics. — 2015. — Т. 18, № 4. — С. 43602: 1–14. — Бібліогр.: 46 назв. — англ. |
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irk-123456789-1552752019-06-17T01:28:18Z On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results Galicia-Andrés, E. Dominguez, H. Pusztai, L. Pizio, O. We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-methanol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient conditions. The SPC/E and TIP4P/Ew water models are used in combination with the OPLS united atom modelling for methanol. Changes of the average number of hydrogen bonds between particles of different species and of the fractions of differently bonded molecules are put in correspondence with the behavior of excess mixing volume and enthalpy, of self-diffusion coefficients and rotational relaxation times. From the detailed analyses of the results obtained in this work, we conclude that an improvement of the description of an ample set of properties of water-methanol mixtures can possibly be reached, if a more sophisticated, carefully parameterized, e.g., all atom, model for methanol is used. Moreover, exploration of parametrization of the methanol force field, with simultaneous application of different combination rules for methanol-water cross interactions, is required. Нами дослiджено термодинамiчнi та динамiчнi властивостi, а також дiелектричну сталу модельних сумiшей вода-метанол у всьому дiапазонi концентрацiй з використанням симуляцiй методом молекулярної динамiки при постiйному тиску i в довкiльних умовах. Використано моделi води SPC/E i TIP4P/Ew у поєднаннi з OPLS об’єднаним атомним моделюванням для метанолу. Змiни середнього числа водневих зв’язкiв мiж частинками рiзних сортiв та фракцiй по-рiзному зв’язаних молекул поставлено у вiдповiднiсть з поведiнкою об’єму надлишкового змiшування та ентальпiї, коефiцiєнтiв самодифузiї та часiв ротацiйної релаксацiї. Детально проаналiзувавши отриманi в роботi результати, робимо висновок, що можна досягнути певного вдосконалення опису великої кiлькостi властивостей сумiшей вода-метанол за умови використання бiльш складної, ретельно параметризованої, наприклад, повнiстю атомної моделi. До того ж, iснує потреба у дослiдженнi параметризацiї силового поля метанолу з одночасним використанням рiзних комбiнацiйних правил для взаємодiй метанол-вода. 2015 Article On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results / E. Galicia-Andrés, H. Dominguez, L. Pusztai, O. Pizio // Condensed Matter Physics. — 2015. — Т. 18, № 4. — С. 43602: 1–14. — Бібліогр.: 46 назв. — англ. 1607-324X DOI:10.5488/CMP.18.43602 PACS: 61.20.-p, 61.20-Gy, 61.20.Ja, 65.20.Jk http://dspace.nbuv.gov.ua/handle/123456789/155275 arXiv:1512.07794 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 thermodynamic and dynamic properties as well as the dielectric constant of water-methanol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient conditions. The SPC/E and TIP4P/Ew water models are used in combination with the OPLS united atom modelling for methanol. Changes of the average number of hydrogen bonds between particles of different species and of the fractions of differently bonded molecules are put in correspondence with the behavior of excess mixing volume and enthalpy, of self-diffusion coefficients and rotational relaxation times. From the detailed analyses of the results obtained in this work, we conclude that an improvement of the description of an ample set of properties of water-methanol mixtures can possibly be reached, if a more sophisticated, carefully parameterized, e.g., all atom, model for methanol is used. Moreover, exploration of parametrization of the methanol force field, with simultaneous application of different combination rules for methanol-water cross interactions, is required. |
| format |
Article |
| author |
Galicia-Andrés, E. Dominguez, H. Pusztai, L. Pizio, O. |
| spellingShingle |
Galicia-Andrés, E. Dominguez, H. Pusztai, L. Pizio, O. On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results Condensed Matter Physics |
| author_facet |
Galicia-Andrés, E. Dominguez, H. Pusztai, L. Pizio, O. |
| author_sort |
Galicia-Andrés, E. |
| title |
On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results |
| title_short |
On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results |
| title_full |
On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results |
| title_fullStr |
On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results |
| title_full_unstemmed |
On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results |
| title_sort |
on the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. molecular dynamics simulation results |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2015 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/155275 |
| citation_txt |
On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results / E. Galicia-Andrés, H. Dominguez, L. Pusztai, O. Pizio // Condensed Matter Physics. — 2015. — Т. 18, № 4. — С. 43602: 1–14. — Бібліогр.: 46 назв. — англ. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT galiciaandrese onthecompositiondependenceofthermodynamicdynamicanddielectricpropertiesofwatermethanolmodelmixturesmoleculardynamicssimulationresults AT dominguezh onthecompositiondependenceofthermodynamicdynamicanddielectricpropertiesofwatermethanolmodelmixturesmoleculardynamicssimulationresults AT pusztail onthecompositiondependenceofthermodynamicdynamicanddielectricpropertiesofwatermethanolmodelmixturesmoleculardynamicssimulationresults AT pizioo onthecompositiondependenceofthermodynamicdynamicanddielectricpropertiesofwatermethanolmodelmixturesmoleculardynamicssimulationresults |
| first_indexed |
2023-05-20T17:46:31Z |
| last_indexed |
2023-05-20T17:46:31Z |
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1796154063124955136 |