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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00391518" target="_blank" >RIV/61388963:_____/13:00391518 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c2fd20081c" target="_blank" >http://dx.doi.org/10.1039/c2fd20081c</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c2fd20081c" target="_blank" >10.1039/c2fd20081c</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 re

Název v anglickém jazyce

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

Popis výsledku anglicky

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 re

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Faraday Discussions

ISSN

1359-6640

e-ISSN

—

Svazek periodika

160

Číslo periodika v rámci svazku

07 January

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

161-170

Kód UT WoS článku

000313815400010

EID výsledku v databázi Scopus

—