Density functional theory of inhomogeneous liquids. III. Liquid-vapor nucleation

The Journal of Chemical Physics
James F Lutsko

Abstract

The process of nucleation of vapor bubbles from a superheated liquid and of liquid droplets from a supersaturated vapor is investigated using the modified-core van der Waals model density functional theory [J. F. Lutsko, J. Chem. Phys. 128, 184711 (2008)]. A novel approach is developed whereby nucleation is viewed as a transition from a metastable state to a stable state via the minimum free energy path, which is identified using the nudged elastic-band method for exploring free energy surfaces. This allows for the unbiased calculation of the properties of sub- and super-critical clusters, as well as of the critical cluster. For Lennard-Jones fluids, the results compare well to simulation and support the view that at low to moderate supersaturation nucleation proceeds smoothly rather than via spinodal-like instabilities as has been suggested recently. The possibility that the nucleation barrier vanishes at high supersaturation is, however, not ruled out.

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Citations

Oct 23, 2012·The Journal of Chemical Physics·James F Lutsko
Jan 28, 2012·The Journal of Chemical Physics·James F Lutsko
Jan 21, 2012·The Journal of Chemical Physics·K LichtnerS H L Klapp
Jul 5, 2013·The Journal of Chemical Physics·James F Lutsko, Miguel A Durán-Olivencia
Jul 2, 2009·The Journal of Chemical Physics·Masao Iwamatsu
Oct 14, 2011·The Journal of Chemical Physics·T Philippe, D Blavette
Apr 10, 2012·The Journal of Chemical Physics·James F Lutsko
Oct 3, 2014·The Journal of Chemical Physics·T PhilippeP W Voorhees
Mar 10, 2015·The Journal of Chemical Physics·T Philippe
Jan 23, 2010·Physical Chemistry Chemical Physics : PCCP·Takenori Yamamoto, Shuhei Ohnishi
Jan 27, 2010·Journal of Physics. Condensed Matter : an Institute of Physics Journal·James F LutskoPatrick Grosfils
Oct 16, 2013·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·K Lichtner, S H L Klapp
May 21, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·James F Lutsko, Miguel A Durán-Olivencia
Dec 18, 2016·The Journal of Chemical Physics·Caroline Desgranges, Jerome Delhommelle
Apr 12, 2019·Science Advances·James F Lutsko
Aug 15, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·A Diaw, M S Murillo
Dec 3, 2016·The Journal of Chemical Physics·Caroline Desgranges, Jerome Delhommelle
Aug 12, 2017·The Journal of Chemical Physics·Simone MeloniCarlo Massimo Casciola
Nov 12, 2017·Scientific Reports·Abdourahmane Diaw, Michael S Murillo
Jan 21, 2021·Physical Review. E·I Sanchez-BurgosE Sanz
Mar 13, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Patrick Grosfils, James F Lutsko

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