https://doi.org/10.1051/epjconf/20159202071
Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model
1 Institute of Thermomechanics, Academy of Sciences of the Czech Republic, v. v. i., Dolejškova 1402/5, Prague, Czech Republic
2 Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Břehová 78/7, Prague, Czech Republic
a e-mail: barbora.plankova@gmail.com
Published online: 6 May 2015
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.
© Owned by the authors, published by EDP Sciences, 2015
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
