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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

—

Czech description

—

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2014

Confidentiality

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

Name of the periodical

Molecular Physics

ISSN

0026-8976

e-ISSN

—

Volume of the periodical

112

Issue of the periodical within the volume

9/10

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

1230-1240

UT code for WoS article

000335945600004

EID of the result in the Scopus database

—