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Molecular dynamics of phenol at the liquid-vapor interface of waterResults of molecular dynamics calculations on phenol at the water liquid-vapor interface are presented. The density profile of the center of mass of phenol exhibits a maximum 1 A from the Gibbs surface toward the vapor phase, indicating that the molecule is surface-active. Changes in the profile caused by the interface extend 6 A from the Gibbs surface into the liquid, significantly more than change in the density profile of water. The most probable orientation of the solute at the surface is such that its symmetry axis is perpendicular to the interface with the OH substituent pointing toward the liquid. An additional simulation with benzene shows that this molecule at the surface most often adopts orientations parallel to the interface. Deeper in the liquid all the solutes are preferentially ordered perpendicular to the surface. In the interfacial region the orientational preferences of the solute are primarily determined by cavity formation needed to accommodate the hydrophobic portion of the dissolved molecule.
Document ID
19910049786
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Pohorille, Andrew
(NASA Ames Research Center Moffett Field; California, University, Berkeley, United States)
Benjamin, Ilan
(California, University Santa Cruz, United States)
Date Acquired
August 14, 2013
Publication Date
April 15, 1991
Publication Information
Publication: Journal of Chemical Physics
Volume: 94
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
91A34409
Funding Number(s)
CONTRACT_GRANT: NCA2-315
Distribution Limits
Public
Copyright
Other

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