Original title: Molecular Simulations of the Vapor–Liquid Phase Interfaces of Pure Water Modeled with the SPC/E and the TIP4P/2005 Molecular Models
Authors: Vinš, Václav ; Celný, David ; Planková, Barbora ; Němec, Tomáš ; Duška, Michal ; Hrubý, Jan
Document type: Papers
Conference/Event: Experimental Fluid Mechanics 2015 /10./, Praha (CZ), 2015-11-17 / 2015-11-20
Year: 2015
Language: eng
Abstract: 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.
Keywords: olecular simulation; surface tension; water
Project no.: GAP101/11/1593 (CEP), GJ15-07129Y (CEP)
Funding provider: GA ČR, GA ČR
Host item entry: Experimental Fluid Mechanics 2015

Institution: Institute of Thermomechanics AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0254885

Permalink: http://www.nusl.cz/ntk/nusl-201374


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