Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00421946" target="_blank" >RIV/61388963:_____/13:00421946 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1021/jp402532e" target="_blank" >http://dx.doi.org/10.1021/jp402532e</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp402532e" target="_blank" >10.1021/jp402532e</a>

Result language

angličtina

Original language name

Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions

Original language description

Molecular dynamics simulations of concentrated aqueous solutions of LiCl and Li2SO4 were conducted in order to provide molecular insight into recent neutron scattering data. The structures predicted from the molecular dynamics simulations using standardnonpolarizable force fields provided a very poor fit to the experiment; therefore, refinement was needed. The electronic polarizability of the medium was effectively accounted for by implementing the electronic continuum correction, which practically means rescaling the ionic charges. Consistent with previous studies, we found that this approach in each case provided a significantly improved fit to the experimental data, which was further enhanced by slightly adjusting the radius of the lithium ion. Thepolarization effect was particularly pronounced in the Li2SO4 solution where the ions in the nonpolarizable simulations tended to cluster unphysically. With the above alterations, the employed force field displayed an excellent fit to th

Czech name

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Czech description

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Type

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

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/LH12001" target="_blank" >LH12001: Modelling of potassium transport in the inner ear</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2013

Confidentiality

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

Name of the periodical

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Volume of the periodical

117

Issue of the periodical within the volume

46

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

11766-11773

UT code for WoS article

000327557100018

EID of the result in the Scopus database

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