About: A new structural technique for examining ion-neutral association in aqueous solution

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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. (en)
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 (en)
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 (en)
skos:notation	RIV/61388963:_____/13:00391518!RIV14-AV0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	07 January
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Mason, Philip E.
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	58854
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00391518
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	aqueous solutions; neutron diffraction; molecular dynamics (en)
http://linked.open.../riv/klicoveSlovo	molecular dynamics neutron diffraction aqueous solutions
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[F1D60BC0818F]
http://linked.open...i/riv/nazevZdroje	Faraday Discussions
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	160
http://linked.open...iv/tvurceVysledku	Mason, Philip E. Brady, J. W. Neilson, G. W. Price, D. L. Saboungi, M. L.
http://linked.open...ain/vavai/riv/wos	000313815400010
issn	1359-6640
number of pages	10 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c2fd20081c

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