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

Václav Vinš, David Celný, Barbora Planková, Tomáš Němec, Michal Duška, Jan Hrubý, P. Dančová, M. Veselý
2016 EPJ Web of Conferences  
In our previous study [Planková et al., EPJ Web. 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 was employed for the
more » ... s employed for the investigation of vapor-liquid phase interfaces over a wide temperature range from 250 K to 600 K. The TIP4P/2005 model was also used with the temperature step of 25 K to obtain more consistent data compared to our previous study. 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. The maximum absolute deviation from the IAPWS standard for the surface tension of ordinary water is 10.4 mN · m −1 and 4.1 mN · m −1 over the temperature range from 275 K to 600 K in case of SPC/E and TIP4P/2005, respectively. This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits distribution, and reproduction in any medium, provided the original work is properly cited. XQUHVWULFWHG XVH EPJ Web of Conferences
doi:10.1051/epjconf/201611402136 fatcat:bynxg3dszbbk3bgvs6yencinsm