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Molecular dynamics of the water liquid-vapor interfaceThe results of molecular dynamics calculations on the equilibrium interface between liquid water and its vapor at 325 K are presented. For the TIP4P model of water intermolecular pair potentials, the average surface dipole density points from the vapor to the liquid. The most common orientations of water molecules have the C2 nu molecular axis roughly parallel to the interface. The distributions are quite broad and therefore compatible with the intermolecular correlations characteristic of bulk liquid water. All near-neighbor pairs in the outermost interfacial layers are hydrogen bonded according to the common definition adopted here. The orientational preferences of water molecules near a free surface differ from those near rigidly planar walls which can be interpreted in terms of patterns found in hexagonal ice 1. The mean electric field in the interfacial region is parallel to the mean polarization which indicates that attention cannot be limited to dipolar charge distributions in macroscopic descriptions of the electrical properties of this interface. The value of the surface tension obtained is 132 +/- 46 dyn/cm, significantly different from the value for experimental water of 68 dyn/cm at 325 K.
Document ID
20040089608
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Wilson, M. A.
(University of California Berkeley 94720, United States)
Pohorille, A.
Pratt, L. R.
MacElroy, R. D.
Date Acquired
August 21, 2013
Publication Date
January 1, 1987
Publication Information
Publication: The Journal of physical chemistry
Volume: 91
Issue: 19
ISSN: 0022-3654
Subject Category
Exobiology
Funding Number(s)
CONTRACT_GRANT: NCA2-108
Distribution Limits
Public
Copyright
Other
Keywords
NASA Center ARC
NASA Program Exobiology
NASA Discipline Number 52-20
NASA Discipline Exobiology

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