Hydration of the chloride ion in concentrated aqueous solutions using neutron scattering and molecular dynamics

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00429520" target="_blank" >RIV/61388963:_____/14:00429520 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1080/00268976.2013.875231" target="_blank" >http://dx.doi.org/10.1080/00268976.2013.875231</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/00268976.2013.875231" target="_blank" >10.1080/00268976.2013.875231</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Hydration of the chloride ion in concentrated aqueous solutions using neutron scattering and molecular dynamics

Popis výsledku v původním jazyce

Neutron scattering experiments were performed on 6m LiCl solutions in order to obtain the solvation structure around the chloride ion. Molecular dynamics simulations on systems mirroring the concentrated electrolyte conditions of the experiment were carried out with a variety of chloride force-fields. In each case the simulations were run with both full ionic charges and employing the electronic continuum correction (implemented through charge scaling) to account effectively for electronic polarisation.The experimental data were then used to assess the successes and shortcomings of the investigated force-fields. We found that due to the very good signal-to-noise ratio in the experimental data, they provide a very narrow window for the position of thefirst hydration shell of the chloride ion. This allowed us to establish the importance of effectively accounting for electronic polarisation, as well as adjusting the ionic size, for obtaining a force-field which compares quantitatively t

Název v anglickém jazyce

Hydration of the chloride ion in concentrated aqueous solutions using neutron scattering and molecular dynamics

Popis výsledku anglicky

Neutron scattering experiments were performed on 6m LiCl solutions in order to obtain the solvation structure around the chloride ion. Molecular dynamics simulations on systems mirroring the concentrated electrolyte conditions of the experiment were carried out with a variety of chloride force-fields. In each case the simulations were run with both full ionic charges and employing the electronic continuum correction (implemented through charge scaling) to account effectively for electronic polarisation.The experimental data were then used to assess the successes and shortcomings of the investigated force-fields. We found that due to the very good signal-to-noise ratio in the experimental data, they provide a very narrow window for the position of thefirst hydration shell of the chloride ion. This allowed us to establish the importance of effectively accounting for electronic polarisation, as well as adjusting the ionic size, for obtaining a force-field which compares quantitatively t

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

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Svazek periodika

112

Číslo periodika v rámci svazku

9/10

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

1230-1240

Kód UT WoS článku

000335945600004

EID výsledku v databázi Scopus

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