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Molecular simulation of bulk and confined (1,1,1,3,3-pentafluorobutane)статья
Информация о цитировании статьи получена из
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 15 февраля 2024 г.
- Авторы: Fomin Y.D., Tsiok E.N., Ryzhov V.N.
- Журнал: Physica Scripta
- Том: 98
- Год издания: 2023
- Издательство: Royal Swedish Academy of Sciences
- Местоположение издательства: Sweden
- Номер статьи: 125910
- DOI: 10.1088/1402-4896/ad057f
- Аннотация: Here we present a computational study of the thermodynamic and structural properties of bulk andconfined (1,1,1,3,3-pentafuorobutane). The DREIDING force field model has been used in the method of molecular dynamics. In order to study the effect of confinement we have placed (1,1,1,3,3-pentauorobutane) molecules between two graphene walls. In order to study the influence of poreloading on system behavior we have simulated systems of the same size, but with a different number of (1,1,1,3,3-pentauorobutane) molecules, from 200 to 2000. The equations of state at T=300Kin a wide range of densities for all considered systems had a single peculiarity that is attributed to gas-liquid transition. From the two-dimensional radial distribution functions, density profile and angular distribution we have observed the systems split into layers with amorphization rather than crystallization in them.
- Добавил в систему: Рыжов Валентин Николаевич