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Persistent URL
http://purl.org/net/epubs/work/17798203
Record Status
Checked
Record Id
17798203
Title
Hydrogen bonding and molecular orientation at the liquid–vapour interface of water
Contributors
FS Cipcigan (Edinburgh Univ.)
,
VP Sokhan (National Physical Laboratory)
,
AP Jones (Edinburgh Univ. and National Physical Laboratory)
,
J Crain (Edinburgh Univ. and National Physical Laboratory)
,
GJ Martyna (Edinburgh Univ. and IBM T. J. Watson Research Center)
Abstract
We determine the molecular structure and orientation at the liquid-vapour interface of water using an electronically coarse grained model constructed to include all long-range electronic responses within Gaussian statistics. The model, fit to the properties of the isolated monomer and dimer, is sufficiently responsive to generate the temperature dependence of the surface tension from ambient conditions to the critical point. Acceptor hydrogen bonds are shown to be preferentially truncated at the free surface under ambient conditions and a related asymmetry in hydrogen bonding preference is identified in bulk water. We speculate that this bonding asymmetry in bulk water is the microscopic origin of the observed surface structure.
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STFC
,
HC
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Language
English (EN)
Type
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Year
Journal Article
Phys Chem Chem Phys
17, no. 14 (2015): 8660-8669.
doi:10.1039/C4CP05506C
2015
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