Classical density functional theory of orientational order at interfaces: Application to water

Khuloud Jaqaman, Kagan Tuncay, Peter J. Ortoleva

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Abstract

A field theoretical approach was used to devise a phenomenological expression for the Helmholtz free energy of fluids that accounts for molecular structures. The expression contains a sufficient number of terms to model the phenomenon of interest. This approach was applied to determine the position-orientation density of water molecules at the liquid-vapor interface.

Original languageEnglish (US)
Pages (from-to)926-938
Number of pages13
JournalJournal of Chemical Physics
Volume120
Issue number2
DOIs
Publication statusPublished - Jan 8 2004

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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