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

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

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 IAPW...

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Main Authors: Planková Barbora, Vinš Václav, Hrubý Jan, Duška Michal, Němec Tomáš, Celný David
Format: Article
Language:English
Published: EDP Sciences 2015-01-01
Series:EPJ Web of Conferences
Online Access:http://dx.doi.org/10.1051/epjconf/20159202071
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spelling doaj-3c352b6fdaf5438aad8160b2034113ca2021-08-02T09:43:37ZengEDP SciencesEPJ Web of Conferences2100-014X2015-01-01920207110.1051/epjconf/20159202071epjconf_efm2014_02071Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 modelPlanková BarboraVinš Václav0Hrubý Jan1Duška Michal2Němec Tomáš3Celný David4Institute of Thermomechanics, Academy of Sciences of the Czech RepublicInstitute of Thermomechanics, Academy of Sciences of the Czech RepublicInstitute of Thermomechanics, Academy of Sciences of the Czech RepublicInstitute of Thermomechanics, Academy of Sciences of the Czech RepublicFaculty of Nuclear Sciences and Physical Engineering, Czech Technical University in PragueMolecular 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.http://dx.doi.org/10.1051/epjconf/20159202071
collection DOAJ
language English
format Article
sources DOAJ
author Planková Barbora
Vinš Václav
Hrubý Jan
Duška Michal
Němec Tomáš
Celný David
spellingShingle Planková Barbora
Vinš Václav
Hrubý Jan
Duška Michal
Němec Tomáš
Celný David
Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model
EPJ Web of Conferences
author_facet Planková Barbora
Vinš Václav
Hrubý Jan
Duška Michal
Němec Tomáš
Celný David
author_sort Planková Barbora
title Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model
title_short Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model
title_full Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model
title_fullStr Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model
title_full_unstemmed Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model
title_sort molecular simulation of water vapor–liquid phase interfaces using tip4p/2005 model
publisher EDP Sciences
series EPJ Web of Conferences
issn 2100-014X
publishDate 2015-01-01
description 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.
url http://dx.doi.org/10.1051/epjconf/20159202071
work_keys_str_mv AT plankovabarbora molecularsimulationofwatervaporliquidphaseinterfacesusingtip4p2005model
AT vinsvaclav molecularsimulationofwatervaporliquidphaseinterfacesusingtip4p2005model
AT hrubyjan molecularsimulationofwatervaporliquidphaseinterfacesusingtip4p2005model
AT duskamichal molecularsimulationofwatervaporliquidphaseinterfacesusingtip4p2005model
AT nemectomas molecularsimulationofwatervaporliquidphaseinterfacesusingtip4p2005model
AT celnydavid molecularsimulationofwatervaporliquidphaseinterfacesusingtip4p2005model
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