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Charge transfer between water molecules as the possible origin of the observed charging at the surface of pure water

Abstract:

Classical molecular dynamics simulations point to an anisotropy of water-water hydrogen bonding at the water surface. Approaching from the gas phase, a region of primarily dangling hydrogens is followed by dangling oxygens before the isotropic bulk region. Using ab initio calculations, we translate this hydrogen bonding anisotropy to charge transfer between water molecules, which we analyze with respect to both instantaneous and averaged positions of the water surface. Similarly to the oil/wa...

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Publisher copy:
10.1021/jz2014852

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Journal:
Journal of Physical Chemistry Letters
Volume:
3
Issue:
1
Pages:
107-111
Publication date:
2012-01-05
DOI:
EISSN:
1948-7185
ISSN:
1948-7185
URN:
uuid:8ffc8764-71e3-494a-b93f-529dfde722c1
Source identifiers:
353609
Local pid:
pubs:353609
Language:
English

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