Název: Molecular Simulations of the Vapor–Liquid Phase Interfaces of Pure Water Modeled with the SPC/E and the TIP4P/2005 Molecular Models
Autoři: Vinš, Václav ; Celný, David ; Planková, Barbora ; Němec, Tomáš ; Duška, Michal ; Hrubý, Jan
Typ dokumentu: Příspěvky z konference
Konference/Akce: Experimental Fluid Mechanics 2015 /10./, Praha (CZ), 2015-11-17 / 2015-11-20
Rok: 2015
Jazyk: eng
Abstrakt: In our previous study [Planková et al., EPJWeb. Conf. 92, 02071 (2015)], several molecular simulations of vapor-liquid phase interfaces for pure water were performed using the DL POLY Classic software. The TIP4P/2005 molecular model was successfully used for the modeling of the density profile and the thickness of phase interfaces together with the temperature dependence of the surface tension. In the current study, the extended simple point charge (SPC/E) model for water together with TIP4P/2005 were employed for the investigation of vapor-liquid phase interfaces over a wide temperature range from 250 K to 600 K. Results of the new simulations are in a good agreement with most of the literature data. TIP4P/2005 provides better results for the saturated liquid density with its maximum close to 275 K, while SPC/E predicts slightly better saturated vapor density. Both models give qualitatively correct representation for the surface tension of water.
Klíčová slova: olecular simulation; surface tension; water
Číslo projektu: GAP101/11/1593 (CEP), GJ15-07129Y (CEP)
Poskytovatel projektu: GA ČR, GA ČR
Zdrojový dokument: Experimental Fluid Mechanics 2015

Instituce: Ústav termomechaniky AV ČR (web)
Informace o dostupnosti dokumentu: Dokument je dostupný v příslušném ústavu Akademie věd ČR.
Původní záznam: http://hdl.handle.net/11104/0254885

Trvalý odkaz NUŠL: http://www.nusl.cz/ntk/nusl-201374


Záznam je zařazen do těchto sbírek:
Věda a výzkum > AV ČR > Ústav termomechaniky
Konferenční materiály > Příspěvky z konference