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Namespace Prefixes

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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F14%3A00430362%21RIV15-GA0-61388963
rdf:type
skos:Concept n12:Vysledek
dcterms:description
Through the combination of surface sensitive photoelectron spectroscopy and molecular dynamics simulation, the relative surface propensities of guanidinium and ammonium ions in aqueous solution are characterized. The fact that the N Is binding energies differ between these two species was exploited to monitor their relative surface concentration through their respective photoemission intensities. Aqueous solutions of ammonium and guanidinium chloride, and mixtures of these salts, have been studied in a wide concentration range, and it is found that the guanidinium ion has a greater propensity to reside at the aqueous surface than the ammonium ion. A large portion of the relative excess of guanidinium ions in the surface region of the mixed solutions can be explained by replacement of ammonium ions by guanidinium ions in the surface region in combination with a strong salting-out effect of guanidinium by ammonium ions at increased concentrations. This interpretation is supported by molecular dynamics simulations, which reproduce the experimental trends very well. The simulations suggest that the relatively higher surface propensity of guanidinium compared with ammonium ions is due to the ease of dehydration of the faces of the almost planar guanidinium ion, which allows it to approach the water-vapor interface oriented parallel to it. Through the combination of surface sensitive photoelectron spectroscopy and molecular dynamics simulation, the relative surface propensities of guanidinium and ammonium ions in aqueous solution are characterized. The fact that the N Is binding energies differ between these two species was exploited to monitor their relative surface concentration through their respective photoemission intensities. Aqueous solutions of ammonium and guanidinium chloride, and mixtures of these salts, have been studied in a wide concentration range, and it is found that the guanidinium ion has a greater propensity to reside at the aqueous surface than the ammonium ion. A large portion of the relative excess of guanidinium ions in the surface region of the mixed solutions can be explained by replacement of ammonium ions by guanidinium ions in the surface region in combination with a strong salting-out effect of guanidinium by ammonium ions at increased concentrations. This interpretation is supported by molecular dynamics simulations, which reproduce the experimental trends very well. The simulations suggest that the relatively higher surface propensity of guanidinium compared with ammonium ions is due to the ease of dehydration of the faces of the almost planar guanidinium ion, which allows it to approach the water-vapor interface oriented parallel to it.
dcterms:title
Surface Behavior of Hydrated Guanidinium and Ammonium Ions: A Comparative Study by Photoelectron Spectroscopy and Molecular Dynamics Surface Behavior of Hydrated Guanidinium and Ammonium Ions: A Comparative Study by Photoelectron Spectroscopy and Molecular Dynamics
skos:prefLabel
Surface Behavior of Hydrated Guanidinium and Ammonium Ions: A Comparative Study by Photoelectron Spectroscopy and Molecular Dynamics Surface Behavior of Hydrated Guanidinium and Ammonium Ions: A Comparative Study by Photoelectron Spectroscopy and Molecular Dynamics
skos:notation
RIV/61388963:_____/14:00430362!RIV15-GA0-61388963
n3:aktivita
n18:I n18:P
n3:aktivity
I, P(GBP208/12/G016)
n3:cisloPeriodika
25
n3:dodaniDat
n11:2015
n3:domaciTvurceVysledku
Wernersson, Erik n13:8822689 n13:2793911
n3:druhVysledku
n17:J
n3:duvernostUdaju
n10:S
n3:entitaPredkladatele
n7:predkladatel
n3:idSjednocenehoVysledku
48622
n3:idVysledku
RIV/61388963:_____/14:00430362
n3:jazykVysledku
n16:eng
n3:klicovaSlova
XPS; MD simulations; aqueous solutions; air/water interface; liquid micro-jet
n3:klicoveSlovo
n5:XPS n5:liquid%20micro-jet n5:MD%20simulations n5:aqueous%20solutions n5:air%2Fwater%20interface
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[478574F6B570]
n3:nazevZdroje
Journal of Physical Chemistry B
n3:obor
n9:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
10
n3:projekt
n14:GBP208%2F12%2FG016
n3:rokUplatneniVysledku
n11:2014
n3:svazekPeriodika
118
n3:tvurceVysledku
Wernersson, Erik Ekholm, V. Ottosson, N. Björneholm, O. Jungwirth, Pavel Öhrwall, G. Persson, I. Söderström, J. Werner, J. Heyda, Jan
n3:wos
000338184400014
s:issn
1520-6106
s:numberOfPages
9
n15:doi
10.1021/jp500867w