TUTCRIS - Tampereen teknillinen yliopisto

TUTCRIS

Behavior of the eigen form of hydronium at the air/water interface

Tutkimustuotosvertaisarvioitu

Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut5881-5886
Sivumäärä6
JulkaisuJournal of Physical Chemistry A
Vuosikerta115
Numero23
DOI - pysyväislinkit
TilaJulkaistu - 16 kesäkuuta 2011
OKM-julkaisutyyppiA1 Alkuperäisartikkeli

Tiivistelmä

Surface affinity of hydronium was explored using umbrella sampling molecular dynamics simulations with a refined polarizable potential. The polarizable interaction potential of H3O+ was reparametrized against accurate ab initio calculations for geometries including a water molecule approaching the Eigen cation from its oxygen side. Although there is no true hydrogenbonding with H3O+ acting as an acceptor, respecting in the force field the very shallow ab initio minimum corresponding to this interaction leads to a decrease in surface propensity of hydronium compared to previous results. Qualitatively, the mild surface affinity and strong surface orientation of hydronium is, nevertheless, robustly predicted by various computational approaches, as well as by spectroscopic experiments.

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