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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F13%3A00391518%21RIV14-AV0-61388963
rdf:type
skos:Concept n14:Vysledek
dcterms:description
The method of intramolecular coordination number concentration invariance (ICNCI) is used on neutron diffraction with isotopic substitution (NDIS) measurements of aqueous solutions to separate the intra-and intermolecular contributions to the total intensities. Molecular dynamics simulations of corresponding systems are then used to interpret the ICNCI function. It is found that the ICNCI function (characterized by two concentration measurements) is sensitive specifically to intermolecular association and that the molecular dynamics can successfully replicate this function in the cases of the neutral species xylose and pyridine in aqueous solution. ICNCI functions can also be obtained by the addition of a cosolute (such as adding GdmCl or Gdm(2)SO(4) to pyridine solutions). In that case it is found that molecular dynamics can replicate the ICNCI function for the addition of GdmCl to pyridine, but fails to successfully replicate the same function for the addition of Gdm(2)SO(4). This result implies that the interaction of pyridine with guanidinium sulfate is over-estimated in these MD simulations, and is of significant importance to the use of molecular dynamics simulations to elucidate an atomic level understanding of the Hofmeister series. The method of intramolecular coordination number concentration invariance (ICNCI) is used on neutron diffraction with isotopic substitution (NDIS) measurements of aqueous solutions to separate the intra-and intermolecular contributions to the total intensities. Molecular dynamics simulations of corresponding systems are then used to interpret the ICNCI function. It is found that the ICNCI function (characterized by two concentration measurements) is sensitive specifically to intermolecular association and that the molecular dynamics can successfully replicate this function in the cases of the neutral species xylose and pyridine in aqueous solution. ICNCI functions can also be obtained by the addition of a cosolute (such as adding GdmCl or Gdm(2)SO(4) to pyridine solutions). In that case it is found that molecular dynamics can replicate the ICNCI function for the addition of GdmCl to pyridine, but fails to successfully replicate the same function for the addition of Gdm(2)SO(4). This result implies that the interaction of pyridine with guanidinium sulfate is over-estimated in these MD simulations, and is of significant importance to the use of molecular dynamics simulations to elucidate an atomic level understanding of the Hofmeister series.
dcterms:title
A new structural technique for examining ion-neutral association in aqueous solution A new structural technique for examining ion-neutral association in aqueous solution
skos:prefLabel
A new structural technique for examining ion-neutral association in aqueous solution A new structural technique for examining ion-neutral association in aqueous solution
skos:notation
RIV/61388963:_____/13:00391518!RIV14-AV0-61388963
n14:predkladatel
n15:ico%3A61388963
n3:aktivita
n13:I
n3:aktivity
I
n3:cisloPeriodika
07 January
n3:dodaniDat
n6:2014
n3:domaciTvurceVysledku
Mason, Philip E.
n3:druhVysledku
n17:J
n3:duvernostUdaju
n11:S
n3:entitaPredkladatele
n9:predkladatel
n3:idSjednocenehoVysledku
58854
n3:idVysledku
RIV/61388963:_____/13:00391518
n3:jazykVysledku
n5:eng
n3:klicovaSlova
aqueous solutions; neutron diffraction; molecular dynamics
n3:klicoveSlovo
n4:neutron%20diffraction n4:aqueous%20solutions n4:molecular%20dynamics
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[F1D60BC0818F]
n3:nazevZdroje
Faraday Discussions
n3:obor
n16:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
5
n3:rokUplatneniVysledku
n6:2013
n3:svazekPeriodika
160
n3:tvurceVysledku
Saboungi, M. L. Neilson, G. W. Price, D. L. Mason, Philip E. Brady, J. W.
n3:wos
000313815400010
s:issn
1359-6640
s:numberOfPages
10
n12:doi
10.1039/c2fd20081c