Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions
Identifikátory výsledku
Kód výsledku v 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>
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions
Popis výsledku v původním jazyce
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
Název v anglickém jazyce
Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions
Popis výsledku anglicky
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
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CF - Fyzikální chemie a teoretická chemie
OECD FORD obor
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Návaznosti výsledku
Projekt
<a href="/cs/project/LH12001" target="_blank" >LH12001: Modelování přenosu draslíku ve vnitřním uchu</a><br>
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2013
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Svazek periodika
117
Číslo periodika v rámci svazku
46
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
8
Strana od-do
11766-11773
Kód UT WoS článku
000327557100018
EID výsledku v databázi Scopus
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