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The Properties of the (H2O)6 Water Cluster that Depend on Its Density during Temperature Transitionsстатья
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: 20 января 2015 г.
- Авторы: Khakhalin A.V., Gradoboeva O.N., Shirshov Ya N.
- Журнал: Moscow University Physics Bulletin
- Том: 67
- Номер: 6
- Год издания: 2012
- Издательство: Allerton Press
- Местоположение издательства: New York, N.Y., United States
- Первая страница: 536
- Последняя страница: 540
- DOI: 10.3103/S0027134912060094
- Аннотация: Water clusters (H2O)6 are simulated by the Monte Carlo method with the Metropolis function at various temperatures (T1 = 273 K, T2 = 298 K, and = 373 K) and densities (ρ1 = 0.9998 g/cm3, ρ2=0.9167 g/cm3, and ρ3 = 0.00059 g/cm3) of the system. It is established that the number of retained most probable configuration types at ρ1 = 0.9998 g/cm3 during temperature transitions from T1 = 273 K to T2 = 298 K and from = 373 K to T2 = 298 K is smaller than at ρ3 = 0.00059 g/cm3. This result was acquired on the background of the following invariable parameters of the system with the same temperature transitions for each of three values of density: (i) the average number of retained most probable configuration types, (ii) the average fraction of weight coefficients of the most probable configuration types, and (iii) the average potential energy. The configuration type that was retained among the most probable configuration types of the system for all values of density (ρ1 = 0.9998 g/cm2, ρ2 = 0.9167 g/cm3, and ρ3 = 0.00059 g/cm3) of the system for temperature transitions from T1 = 273 K to T2 = 298 K and from = 373 K to T2 = 298 K was also revealed. Keywords: cluster, most probable configuration types, water molecule, Monte-Carlo method, phase transition, structural properties.
- Добавил в систему: Хахалин Андрей Владимирович