The behavior of NaOH at the air-water interface: a computational study

The Journal of Chemical Physics
Collin D Wick, Liem X Dang

Abstract

Molecular dynamics simulations with a polarizable multistate empirical valence-bond model were carried out to investigate NaOH dissociation and pairing in water bulk and at the air-water interface. It was found that NaOH readily dissociates in the bulk and the effect of the air-water interface on NaOH dissociation is fairly minor. Also, NaOH complexes were found to be strongly repelled from the air-water interface, which is consistent with surface tension measurements. At the same time, a very strong preference for the hydroxide anion to be oriented toward the air was found that persisted a few angstroms toward the liquid from the Gibbs dividing surface of the air-water interface. This was due to a preference for the hydroxide anion to have its hydrogen pointing toward the air and the fact that the sodium ion was more likely to be found near the hydroxide oxygen than hydrogen. As a consequence, the simulation results show that surfaces of NaOH solutions should be negatively charged, in agreement with experimental observations, but also that the hydroxide has little surface affinity. This provides the possibility that the surface of water can be devoid of hydroxide anions, but still have a strong negative charge.

References

Mar 1, 1988·The Journal of Chemical Physics·M A WilsonL R Pratt
Jun 28, 2002·Nature·Mark E TuckermanMichele Parrinello
Jul 18, 2002·Journal of the American Chemical Society·Bin ChenMichele Parrinello
May 5, 2004·Proceedings of the National Academy of Sciences of the United States of America·D AsthagiriMaria A Gomez
Jul 21, 2004·The Journal of Chemical Physics·Nicole Winter, Ilan Benjamin
Aug 5, 2004·Angewandte Chemie·James K Beattie, Alex M Djerdjev
Feb 17, 2005·Journal of the American Chemical Society·Ronen Zangi, Jan B F N Engberts
Jun 25, 2005·The Journal of Chemical Physics·Giuseppe Brancato, Mark E Tuckerman
Feb 24, 2006·Accounts of Chemical Research·Mark E TuckermanDominik Marx
Feb 24, 2006·The Journal of Physical Chemistry. B·Guillaume Lamoureux, Benoît Roux
Mar 31, 2006·The Journal of Physical Chemistry. B·Collin D Wick, Liem X Dang
Apr 13, 2006·Chemical Reviews·Pavel Jungwirth, Douglas J Tobias
Apr 13, 2006·Chemical Reviews·Tsun-Mei Chang, Liem X Dang
Jul 20, 2006·The Journal of Chemical Physics·Collin D WickPavel Jungwirth
Jul 21, 2006·The Journal of Physical Chemistry. B·Martin MuchaPavel Jungwirth
Jul 21, 2006·The Journal of Physical Chemistry. B·Poul B Petersen, Richard J Saykally
Jul 21, 2006·The Journal of Physical Chemistry. B·Masayoshi Takahashi
Nov 9, 2006·Journal of the American Chemical Society·Teresa L TarbuckGeraldine L Richmond
Nov 10, 2006·The Journal of Physical Chemistry. a·Anupriya KumarKwang S Kim
Feb 24, 2007·Journal of Colloid and Interface Science·Thomas W Healy, Douglas W Fuerstenau
Apr 14, 2007·The Journal of Physical Chemistry. B·Jessica M J SwansonGregory A Voth
Apr 25, 2007·Proceedings of the National Academy of Sciences of the United States of America·Victoria BuchJ Paul Devlin
Nov 15, 2007·The Journal of Physical Chemistry. B·Yujie WuGregory A Voth
Mar 4, 2008·Journal of the American Chemical Society·Konstantin N Kudin, Roberto Car
Jun 6, 2008·The Journal of Chemical Physics·Marco Masia
Jan 29, 2009·The Journal of Physical Chemistry. a·Shuzhi WangJames T Hynes
Feb 21, 2009·Faraday Discussions·James K BeattieGregory G Warr
Mar 18, 2009·Physical Chemistry Chemical Physics : PCCP·Diego Ardura, D J Donaldson
Feb 2, 2010·The Journal of Chemical Physics·Collin D Wick, Liem X Dang
Jun 9, 2009·Journal of Chemical Theory and Computation·Elvira GuàrdiaMarco Masia
Nov 1, 2007·Journal of Chemical Theory and Computation·Collin D WickLiem X Dang

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Citations

Oct 15, 2013·The Journal of Chemical Physics·Theodor MilekDirk Zahn
Apr 24, 2012·The Journal of Chemical Physics·Shinichi EnamiAgustín J Colussi
Sep 15, 2015·Journal of the American Chemical Society·Ying-Lung Steve TseGregory A Voth
Jun 18, 2016·Chemical Reviews·Noam AgmonAli Hassanali
Sep 17, 2016·The Journal of Physical Chemistry Letters·Anthony M RizzutoRichard J Saykally
Nov 3, 2016·Physical Chemistry Chemical Physics : PCCP·Matti Hellström, Jörg Behler
Sep 11, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Ali Faghihnejad, Hongbo Zeng
Oct 31, 2013·The Journal of Physical Chemistry. a·Collin D Wick
May 8, 2020·The Journal of Physical Chemistry. B·Andrew P CarpenterGeraldine L Richmond

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Methods Mentioned

BETA
x-ray diffraction

Software Mentioned

AMBER10
EVB
MS
NWCHEM
AIMD

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