Published Research - Department of Chemistry


Date of this Version



Published by American Institute of Physics. J. Chem. Physics 125, 144515 2006. ©2006 American Institute of Physics. Permission to use.


Homogeneous nucleation at high supersaturation of vapor and heterogeneous nucleation on microscopic wettable particles are studied on the basis of Lennard-Jones model system. A hybrid classical thermodynamics and density-functional theory (DFT) approach is undertaken to treat the nucleation problems. Local-density approximation and weighted-density approximation are employed within the framework of DFT. Special attention is given to the disjoining pressure of small liquid droplets, which is dependent on the thickness of wetting film and radius of the wettable particle. Different contributions to the disjoining pressure are examined using both analytical estimations and numerical DFT calculation. It is shown that van der Waals interaction results in negative contribution to the disjoining pressure. The presence of wettable particles results in positive contribution to the disjoining pressure, which plays the key role in the heterogeneous nucleation. Several definitions of the surface tension of liquid droplets are discussed. Curvature dependence of the surface tension of small liquid droplets is computed. The important characteristics of nucleation, including the formation free energy of the droplet and nucleation barrier height, are obtained.

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