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@ARTICLE{Hub:207284,
      author       = {Hub, Jochen S. and Wolf, Maarten G. and Caleman, Carl and
                      van Maaren, Paul J. and Groenhof, Gerrit and van der Spoel,
                      David},
      title        = {{T}hermodynamics of {H}ydronium and {H}ydroxide {S}urface
                      {S}olvation},
      journal      = {Chemical science},
      volume       = {5},
      number       = {5},
      issn         = {2041-6539},
      address      = {Cambridge},
      publisher    = {RSC},
      reportid     = {PUBDB-2015-01267},
      pages        = {1745 - 1749},
      year         = {2014},
      note         = {(c) The Royal Society of Chemistry},
      abstract     = {The concentration of hydronium and hydroxide at the
                      water–air interface has been debated for a long time.
                      Recent evidence from a range of experiments and theoretical
                      calculations strongly suggests the water surface to be
                      somewhat acidic. Using novel polarizable models we have
                      performed potential of mean force calculations of a
                      hydronium ion, a hydroxide ion and a water molecule in a
                      water droplet and a water slab and we were able to
                      rationalize that hydronium, but not hydroxide, is slightly
                      enriched at the surface for two reasons. First, because the
                      hydrogen bond acceptance capacity of hydronium is weaker
                      than water and it is more favorable to have the hydronium
                      oxygen on the surface. Second, hydroxideions are expelled
                      from the surface of the droplets, due to the entropy being
                      lower when a hydroxide ion is hydrated on the surface. As a
                      result, the water dissociation constant pKw increases
                      slightly near the surface. The results are corroborated by
                      calculations of surface tension of NaOH solutions that are
                      in reasonable agreement with the experiment. The structural
                      and thermodynamic interpretation of hydronium and hydroxide
                      hydration provided by these calculations opens the route to
                      a better understanding of atmospheric and surface
                      chemistry.},
      cin          = {FS-CFEL-1},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-CFEL-1-20120731},
      pnm          = {Experiments at CFEL (POF2-544)},
      pid          = {G:(DE-H253)POF2-CFEL-Exp.-20130405},
      experiment   = {EXP:(DE-H253)CFEL-Exp-20150101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000334492700006},
      doi          = {10.1039/c3sc52862f},
      url          = {https://bib-pubdb1.desy.de/record/207284},
}