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Molecular dynamics simulation of vapour-liquid nucleation of water with constant energy
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SYSNO ASEP 0435767 Document Type C - Proceedings Paper (int. conf.) R&D Document Type The record was not marked in the RIV Title Molecular dynamics simulation of vapour-liquid nucleation of water with constant energy Author(s) Duška, Michal (UT-L) RID, ORCID
Němec, Tomáš (UT-L) RID
Hrubý, Jan (UT-L) RID, ORCID
Vinš, Václav (UT-L) RID, ORCID
Planková, Barbora (UT-L) RIDNumber of authors 5 Source Title EFM14 - EXPERIMENTAL FLUID MECHANICS 2014. - Les Ulis Cedex : E D P SCIENCES, 2015 / Dančová P. ; Vít T. - ISSN 2100-014X Pages s. 121-126 Number of pages 6 s. Publication form Medium - C Action Experimental Fluid Mechanics 2014 Event date 18.11.2014-21.11.2014 VEvent location Český Krumlov Country CZ - Czech Republic Event type WRD Language eng - English Country CZ - Czech Republic Keywords dynamics simulations ; homogeneous nucleation ; growth Subject RIV BJ - Thermodynamics R&D Projects GAP101/11/1593 GA ČR - Czech Science Foundation (CSF) Institutional support UT-L - RVO:61388998 UT WOS 000358249900015 EID SCOPUS 84937500629 DOI 10.1051/epjconf/20159202013 Annotation The paper describes molecular dynamics study of nucleation of water in NVE ensemble. The numerical simulation was performed with the DL_POLY. The metastable steam consisting of 10976 water molecules with TIP4P/2005 potential was driven on the desired energy level by a simulation at constant temperature, and then the nucleation at constant energy was studied for several tens of nanoseconds, which was sufficient for clusters to evolve at hundred molecules size. The results were compared with the previously published results and the classical nucleation theory predictions. Workplace Institute of Thermomechanics Contact Marie Kajprová, kajprova@it.cas.cz, Tel.: 266 053 154 ; Jana Lahovská, jaja@it.cas.cz, Tel.: 266 053 823 Year of Publishing 2016
Number of the records: 1