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Homogeneous nucleation at high supersaturation and heterogeneous nucleation on microscopic wettable particles: A hybrid thermodynamic/density-functional theory

J. Chem. Phys. 125, 144515 (2006); doi:10.1063/1.2357937

Published 11 October 2006

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T. V. Bykov and X. C. Zeng
Department of Physics, McMurry University, Abilene, Texas 79697 and Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588
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. ©2006 American Institute of Physics
History: Received 7 July 2006; accepted 1 September 2006; published 11 October 2006
Permalink: http://link.aip.org/link/?JCPSA6/125/144515/1
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KEYWORDS and PACS

Keywords
PACS
  • 64.60.Qb
    Nucleation in phase transitions
  • 64.60.Cn
    Order–disorder transformations; statistical mechanics of model systems
  • 64.70.Fx
    Liquid–vapor transitions
  • 68.03.Cd
    Surface tension and related phenomena
  • YEAR: 2006

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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