Strontium Nitrate Extraction to Ionic Liquids by a Crown Ether: A Molecular Dynamics Study of Aqueous Interfaces with C 4 mim + - vs C 8 mim + -Based Ionic Liquids

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CHAUMONT, Alain et WIPFF, Georges, 2010. Strontium Nitrate Extraction to Ionic Liquids by a Crown Ether: A Molecular Dynamics Study of Aqueous Interfaces with C 4 mim + - vs C 8 mim + -Based Ionic Liquids. The Journal of Physical Chemistry B. 4 novembre 2010. Vol. 114, n° 43pp. 13773-13785. DOI 10.1021/jp106441h.
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Auteurs Alain Chaumont
Georges Wipff
Unité de recherche du site Chimie de la matière complexe - CMC - UMR7140
Langue

en
Volume

114
Numéro

43
Page de début

13773
Page de fin

13785
Date de première publication

2010-11-04
ISSN

1520-6106
1520-5207
Titre de la source (revue, livre…)

The Journal of Physical Chemistry B
Résumé

In order to gain microscopic insights into the extraction mechanism of strontium cations by 18-crown-6 (18C6) to room temperature ionic liquids (ILs), we simulated by molecular dynamics (MD) strontium complexes in neat ionic liquids and at their Show moreIn order to gain microscopic insights into the extraction mechanism of strontium cations by 18-crown-6 (18C6) to room temperature ionic liquids (ILs), we simulated by molecular dynamics (MD) strontium complexes in neat ionic liquids and at their interfaces with water. We compared two ILs, based on the PF(6)(-) anion and either 1-butyl-3-methylimidazolium (C(4)mim(+)) or 1-octyl-3-methylimidazolium (C(8)mim(+)) cations. Regarding the complexes, two states were considered: charged [Sr⊂18C6](2+) vs neutral [Sr⊂18C6,(NO(3))(2)], where the nitrates are either fully dissociated or coordinated to Sr. In "dry" or "humid" [C(4)mim][PF(6)] and in "dry" [C(8)mim][PF(6)] IL, the neutral complex is found to be the most stable one. In the binary IL/water solutions, the charged complexes mostly partition to the aqueous phase, whereas the neutral [Sr⊂18C6,(NO(3))(2)] complexes are more concentrated in the interfacial domain. The aqueous solutions in contact with the ionic liquids contain C(4)mim(+), but almost no C(8)mim(+) ions, supporting a classical extraction mechanism to [C(8)mim][PF(6)] and an ion exchange mechanism to [C(4)mim][PF(6)]. Furthermore, remarkable events occurred during the dynamics, where complexes were extracted to the IL phases. When compared to the interfacial landscapes obtained with the same solutes at a classical organic liquid (chloroform)/water interface, those with ILs allow us to better understand specific features of liquid-liquid extraction to ILs. Show less
DOI 10.1021/jp106441h
Titre abrégé de la source

J. Phys. Chem. B
Type de publication

article
Type de publication

ACL
Topic

Chimie/Chimie théorique et/ou physique
Audience

Non spécifiée
URL https://univoak.eu/islandora/object/islandora:107658