Molecular dynamics simulation of vapour-liquid nucleation of water with constant energy

0435767 - ÚT 2016 CZ eng C - Konferenční příspěvek (zahraniční konf.)
Duška, Michal - Němec, Tomáš - Hrubý, Jan - Vinš, Václav - Planková, Barbora
Molecular dynamics simulation of vapour-liquid nucleation of water with constant energy.
EFM14 - EXPERIMENTAL FLUID MECHANICS 2014. Les Ulis Cedex: E D P SCIENCES, 2015 - (Dančová, P.; Vít, T.), s. 121-126. EPJ Web of Conferences. ISSN 2100-014X.
[Experimental Fluid Mechanics 2014. Český Krumlov (CZ), 18.11.2014-21.11.2014]
Grant CEP: GA ČR(CZ) GAP101/11/1593
Grant ostatní: GA MŠk(CZ) LM2010005
Institucionální podpora: RVO:61388998
Klíčová slova: dynamics simulations * homogeneous nucleation * growth
Kód oboru RIV: BJ - Termodynamika

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.
Trvalý link: http://hdl.handle.net/11104/0242214