Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model

0435900 - ÚT 2016 CZ eng C - Conference Paper (international conference)
Planková, Barbora - Vinš, Václav - Hrubý, Jan - Duška, Michal - Němec, Tomáš - Celný, D.
Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model.
EFM14 - EXPERIMENTAL FLUID MECHANICS 2014. Les Ulis Cedex: E D P SCIENCES, 2015 - (Dančová, P.; Vít, T.), s. 493-496. EPJ Web of Conferences. ISSN 2100-014X.
[Experimental Fluid Mechanics 2014. Český Krumlov (CZ), 18.11.2014-21.11.2014]
R&D Projects: GA MŠMT(CZ) 7F14466; GA ČR(CZ) GAP101/11/1593
Institutional support: RVO:61388998
Keywords : molecular simulations * surface tension * TIP4P/2005
Subject RIV: BJ - Thermodynamics

Molecular dynamics simulations for water were run using the TIP4P/2005 model for temperatures ranging from 250 K to 600 K. The density profile, the surface tension and the thickness of the phase interface were calculated as preliminary results. The surface tension values matched nicely with the IAPWS correlation over wide range of temperatures. As a partial result, DL POLY Classis was successfully used for tests of the new computing cluster in our institute.
Permanent Link: http://hdl.handle.net/11104/0242218