Density functional theory of nucleation: A semiempirical approach

Rebecca M. Nyquist, Vicente A Talanquer, David W. Oxtoby

Research output: Contribution to journalArticle

60 Citations (Scopus)

Abstract

We present a semiempirical approach to the density functional theory of gas-liquid nucleation, in which the same experimental properties used in classical nucleation theory (equilibrium vapor pressure, liquid density, and surface tension) are used to fit three adjustable parameters in the intermolecular potential. This approach allows direct comparison of nucleation rates with experimental data. Agreement with results on nonane from three different experimental groups is reasonable, although the comparison clearly reveals the scatter in those results and suggests that further experimental measurements by different groups on the same systems would be very valuable. For water and the n-alcohols, this version of density functional theory gives results quite close to classical nucleation theory, implying that it is not a good approximation to describe polar fluids by effective spherically symmetric potentials.

Original languageEnglish (US)
Pages (from-to)1175-1179
Number of pages5
JournalThe Journal of Chemical Physics
Volume103
Issue number3
StatePublished - 1995
Externally publishedYes

Fingerprint

Density functional theory
Nucleation
nucleation
density functional theory
nonanes
Density of liquids
liquids
Vapor pressure
vapor pressure
Surface tension
interfacial tension
alcohols
Gases
Alcohols
Fluids
Water
fluids
Liquids
approximation
gases

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Density functional theory of nucleation : A semiempirical approach. / Nyquist, Rebecca M.; Talanquer, Vicente A; Oxtoby, David W.

In: The Journal of Chemical Physics, Vol. 103, No. 3, 1995, p. 1175-1179.

Research output: Contribution to journalArticle

Nyquist, Rebecca M. ; Talanquer, Vicente A ; Oxtoby, David W. / Density functional theory of nucleation : A semiempirical approach. In: The Journal of Chemical Physics. 1995 ; Vol. 103, No. 3. pp. 1175-1179.
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