Original title: Molecular dynamics simulation of vapour-liquid nucleation of water with constant energy
Authors: Duška, Michal ; Němec, Tomáš ; Hrubý, Jan ; Vinš, Václav ; Planková, Barbora
Document type: Papers
Conference/Event: Experimental Fluid Mechanics 2014, Český Krumlov (CZ), 2014-11-18 / 2014-11-21
Year: 2015
Language: eng
Abstract: 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.
Keywords: dynamics simulations; growth; homogeneous nucleation
Project no.: LM2010005 (CEP), GAP101/11/1593 (CEP)
Funding provider: GA MŠk, GA ČR
Host item entry: EFM14 - EXPERIMENTAL FLUID MECHANICS 2014, ISSN 2100-014X

Institution: Institute of Thermomechanics AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0242214

Permalink: http://www.nusl.cz/ntk/nusl-180359


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Research > Institutes ASCR > Institute of Thermomechanics
Conference materials > Papers