Hydronium and hydroxide at the air–water interface with a continuum solvent model

T.T. Duignan; D.F. Parsons; B.W. Ninham

doi:10.1016/j.cplett.2015.06.002

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Hydronium and hydroxide at the air–water interface with a continuum solvent model

Journal article

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Peer reviewed

Hydronium and hydroxide at the air–water interface with a continuum solvent model

T.T. Duignan, D.F. Parsons and B.W. Ninham

Chemical Physics Letters, Vol.635, pp.1-12

2015

DOI: https://doi.org/10.1016/j.cplett.2015.06.002

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Abstract

The distribution of hydronium and hydroxide ions at the air-water interface has been a problem of much interest in recent years. Here we explore what insights can be gained from a continuum solvent model. We extend our model of ionic solvation free energies and surface interaction free energies to include hydronium and hydroxide. The hydronium cation is attracted to the air-water interface, whereas the hydroxide anion is repelled. If the cavity size parameters required by the model are adjusted to reproduce solvation energies, quantitative agreement with experimental surface tensions is achieved. To the best of our knowledge, this is the most accurate theoretical estimation of this property so far. The results indicate that even if 'water structure' is important, its effects can be captured with a relatively simple model. They also contradict the inference from electrophoresis that there is strong hydroxide enhancement at the air-water interface.

Details

Title: Hydronium and hydroxide at the air–water interface with a continuum solvent model
Authors/Creators: T.T. Duignan (Author/Creator) - Australian National University
D.F. Parsons (Author/Creator) - Murdoch University
B.W. Ninham (Author/Creator) - Australian National University
Publication Details: Chemical Physics Letters, Vol.635, pp.1-12
Publisher: Elsevier
Identifiers: 991005540886007891
Copyright: © 2015 Elsevier B.V.
Murdoch Affiliation: School of Engineering and Information Technology
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration
Citation topics: 2 Chemistry; 2.89 Ionic, Molecular & Complex Liquids; 2.89.677 Liquid Water
Web Of Science research areas: Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ESI research areas: Chemistry