Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces
Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces. We have proposed a methodology for calculating the profiles of electro...
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| Дата: | 2016 |
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| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2016
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/155784 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces / T. Bryk, A.D.J. Haymet // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13607: 1–7 . — Бібліогр.: 40 назв. — англ. |
Репозитарії
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irk-123456789-1557842019-06-18T01:28:12Z Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces Bryk, T. Haymet, A.D.J. Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces. We have proposed a methodology for calculating the profiles of electrostatic potential based on a trial particle, which showed good agreement for the case of electrostatic potential profile of the water-vapor interface of TIP4P model calculated in another way. The measured profile of electrostatic potential for the pure ice-water interface decreases towards the liquid bulk region, which is in agreement with simulations of preferential direction of motion of Li⁺ and F⁻ solute ions at the liquid side of the ice-water interface. These results are discussed in connection with the Workman-Reynolds effect. Границi роздiлу лiд-вода, вода-пара та поверхня льоду були дослiдженi комп’ютерним моделюванням методом молекулярної динамiки з SPC/E моделлю молекул води маючи на метi визначити профiлi електростатичного потенцiалу через границi роздiлу фаз. Ми запропонували методологiю для розрахунку профiлiв електростатичного потенцiалу з використанням пробної частинки. Запропонований пiдхiд показав добре узгодження з профiлем електростатичного потенцiалу для границi роздiлу вода-пара в моделi води, розрахованого iншою методикою. Отриманий профiль електростатичного потенцiалу для чистої границi роздiлу лiд-вода зменшується в сторону рiдкої фази, що узгоджується з моделюванням переважаючого напрямку руху домiшкових iонiв Li⁺ та ⁻ на рiдиннiй сторонi границi роздiлу лiд-вода. Отриманi результати обговорюються з точки зору їх вiдношення до ефекту Воркмана-Рейнольдса. 2016 Article Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces / T. Bryk, A.D.J. Haymet // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13607: 1–7 . — Бібліогр.: 40 назв. — англ. 1607-324X PACS: 61.20.Qg, 05.20.-y, 82.45.Gj DOI:10.5488/CMP.19.13607 arXiv:1603.02183 http://dspace.nbuv.gov.ua/handle/123456789/155784 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 |
Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces. We have proposed a methodology for calculating the profiles of electrostatic potential based on a trial particle, which showed good agreement for the case of electrostatic potential profile of the water-vapor interface of TIP4P model calculated in another way. The measured profile of electrostatic potential for the pure ice-water interface decreases towards the liquid bulk region, which is in agreement with simulations of preferential direction of motion of Li⁺ and F⁻ solute ions at the liquid side of the ice-water interface. These results are discussed in connection with the Workman-Reynolds effect. |
| format |
Article |
| author |
Bryk, T. Haymet, A.D.J. |
| spellingShingle |
Bryk, T. Haymet, A.D.J. Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces Condensed Matter Physics |
| author_facet |
Bryk, T. Haymet, A.D.J. |
| author_sort |
Bryk, T. |
| title |
Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces |
| title_short |
Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces |
| title_full |
Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces |
| title_fullStr |
Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces |
| title_full_unstemmed |
Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces |
| title_sort |
profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2016 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/155784 |
| citation_txt |
Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces / T. Bryk, A.D.J. Haymet // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13607: 1–7
. — Бібліогр.: 40 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-05-20T17:48:03Z |
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2023-05-20T17:48:03Z |
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