Density functional analysis of phenomenological theories of gas-liquid nucleation

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Abstract

We employ density functional theory to explore the range of validity of phenomenological approaches to the study of gas-liquid nucleation. We consider the Dillmann-Meier theory of nucleation and the diffuse interface theory developed by Gránásy. By using density functional theory to calculate cluster properties such as the variation of free energy with cluster size or the local enthalpy or entropy profiles, we find that the success of these models in fitting experimental data is at least in part fortuitous. On the basis of our analysis, we identify relevant model variables and propose new parametrizations that are more consistent with our density functional calculations.

Original languageEnglish (US)
Pages (from-to)2865-2874
Number of pages10
JournalJournal of Physical Chemistry
Volume99
Issue number9
StatePublished - 1995
Externally publishedYes

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functional analysis
Functional analysis
Density functional theory
Nucleation
Gases
nucleation
density functional theory
Liquids
liquids
gases
enthalpy
free energy
entropy
Free energy
Enthalpy
Entropy
profiles

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Density functional analysis of phenomenological theories of gas-liquid nucleation. / Talanquer, Vicente A.

In: Journal of Physical Chemistry, Vol. 99, No. 9, 1995, p. 2865-2874.

Research output: Contribution to journalArticle

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