Počet záznamů: 1
Behavior of the Eigen Form of Hydronium at the Air/Water Interface
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SYSNO ASEP 0384410 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Behavior of the Eigen Form of Hydronium at the Air/Water Interface Tvůrce(i) Jagoda-Cwiklik, B. (CZ)
Cwiklik, Lukasz (UFCH-W) RID, ORCID
Jungwirth, P. (CZ)Zdroj.dok. Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 23 (2011), s. 5881-5886Poč.str. 6 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova hydronium ; air/water interface ; molecular dynamics Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/08/0114 GA ČR - Grantová agentura ČR CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000291338800019 DOI 10.1021/jp110078s Anotace Surface affinity of hydronium was explored using umbrella sampling molecular dynamics simulations with a refined polarizable potential. The polarizable interaction potential of H(3)O(+) 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 hydrogen bonding with H(3)O(+) 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2013
Počet záznamů: 1