Dynamical density functional theory of gas-liquid nucleation

Vicente A Talanquer, David W. Oxtoby

Research output: Contribution to journalArticle

141 Citations (Scopus)

Abstract

We present a consistent dynamical nucleation theory based on density functional theory. By considering the properties of stable droplets in closed volumes, the height and shape of the barrier to nucleation are calculated. Contributions from fluctuations in the center of mass of the nucleating cluster are taken into account. Forward and backward rates for cluster dynamics are obtained, and nucleation rates are then evaluated under steady-state conditions. We test the quantitative effects of several shortcuts to calculating nucleation rates. The predictions of the full theory presented here show very modest changes from those of the simpler nonclassical theory proposed earlier by Oxtoby and co-workers.

Original languageEnglish (US)
Pages (from-to)5190-5200
Number of pages11
JournalThe Journal of Chemical Physics
Volume100
Issue number7
StatePublished - 1994
Externally publishedYes

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Density functional theory
Nucleation
Gases
nucleation
density functional theory
Liquids
liquids
gases
center of mass
predictions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Dynamical density functional theory of gas-liquid nucleation. / Talanquer, Vicente A; Oxtoby, David W.

In: The Journal of Chemical Physics, Vol. 100, No. 7, 1994, p. 5190-5200.

Research output: Contribution to journalArticle

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