Density Functional Theory of Inhomogeneous Liquids: III. Liquid-Vapor Nucleation

Details Density Functional Theory of Inhomogeneous Liquids: III. Liquid-Vapor Nucleation Density Functional Theory of Inhomogeneous Liquids: III. Liquid-Vapor Nucleation

2008-07-25

arxiv.org/abs/0807.4047v1

J. Chem. Phys. 129, 244501 (2008)

Physics

Condensed Matter

Statistical Mechanics

Scientific paper

10.1063/1.3043570

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 (Lutsko, JCP 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 even at high supersaturation nucleation proceeds smoothly rather than via spinodal-like instabilities as has been suggested recently.

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