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Issue 14, 2015
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Hydrogen bonding and molecular orientation at the liquid–vapour interface of water

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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.

Graphical abstract: Hydrogen bonding and molecular orientation at the liquid–vapour interface of water

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Publication details

The article was received on 26 Nov 2014, accepted on 17 Feb 2015 and first published on 17 Feb 2015


Article type: Paper
DOI: 10.1039/C4CP05506C
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Phys. Chem. Chem. Phys., 2015,17, 8660-8669
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    Hydrogen bonding and molecular orientation at the liquid–vapour interface of water

    F. S. Cipcigan, V. P. Sokhan, A. P. Jones, J. Crain and G. J. Martyna, Phys. Chem. Chem. Phys., 2015, 17, 8660
    DOI: 10.1039/C4CP05506C

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