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Collective effects in diffusional motion of water molecules: computer simulationстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 25 февраля 2018 г.
- Авторы: George Malenkov, Yuri Naberukhin, Vladimir Voloshin
- Журнал: Structural Chemistry
- Том: 22
- Номер: 2
- Год издания: 2011
- Издательство: Springer-Verlag
- Местоположение издательства: Heidelberg, Germany
- Первая страница: 459
- Последняя страница: 463
- Аннотация: Molecular dynamics simulation of the system containing 3,456 water molecules in the cubic periodic box was performed. Virtual temperatures were 261 and 297 K. Hydrogen bond networks of water computer models were coloured with respect to hydrogen bond lifetimes. Percolation thresholds sc were found. Hydrogen bonds whose lifetimes are longer than sc form infinite cluster. Values of sc are: 8 ps for 297 K and 20.5 ps for 261 K. Along with this infinite cluster many finite clusters connected by longliving hydrogen bonds are formed. They may contain several dozens or even hundreds of molecules. Molecules connected by long-living bonds are doomed to move concertedly. Correlation of displacement vectors for the pairs of water molecules whose oxygen–oxygen distances in the initial configurations (ROO) lay within certain limits was studied. Initial values of correlation coefficients only slightly depend on temperature but decrease notably as ROO increases. It is about 0.4 for ROO lying in the 2.15–3.15 A ° interval and about 0.05 for ROO lying in the 9.15–10.15 A ° interval. Values of correlation coefficients decrease with time, but do not reach zero even after several hundreds of picoseconds.
- Добавил в систему: Маленков Георгий Георгиевич
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Полный текст | Malenkov_2011_Collective_effects_in_diffusional_motion_of_w… | 409,8 КБ | 24 февраля 2018 [malenkov] |