Molecular Simulations of the Vapor–Liquid Phase Interfaces of Pure Water Modeled with the SPC/E and the TIP4P/2005 Molecular Models

0451798 - ÚT 2016 CZ eng C - Conference Paper (international conference)
Vinš, Václav - Celný, David - Planková, Barbora - Němec, Tomáš - Duška, Michal - Hrubý, Jan
Molecular Simulations of the Vapor–Liquid Phase Interfaces of Pure Water Modeled with the SPC/E and the TIP4P/2005 Molecular Models.
Experimental Fluid Mechanics 2015. Liberec: Polypress s.r.o, 2015 - (Dančová, P.; Veselý, M.), s. 884-889
[Experimental Fluid Mechanics 2015 /10./. Praha (CZ), 17.11.2015-20.11.2015]
R&D Projects: GA ČR(CZ) GAP101/11/1593; GA ČR GJ15-07129Y
Institutional support: RVO:61388998
Keywords : olecular simulation * water * surface tension
Subject RIV: BJ - Thermodynamics

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.
Permanent Link: http://hdl.handle.net/11104/0254885