Influence of the anion on the properties of ionic liquid mixtures: a molecular dynamics study

Physical Chemistry Chemical Physics : PCCP
Iuliia V VoroshylovaM Natália D S Cordeiro

Abstract

Mixing of ionic liquids provides new opportunities for their tuning, enabling the applications of ionic liquid mixtures to expand. At the same time, the genesis of the fundamental properties of ionic liquid mixtures is still poorly understood. In this study we carried out a molecular dynamics simulation of binary mixtures of 1-buthyl-3-methylimidazolium hexafluorophosphate, 1-buthyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, and 1-buthyl-3-methylimidazolium tris(perfluoroethyl)trifluorophosphate ([C4mim][PF6] + [C4mim][NTf2], [C4mim][PF6] + [C4mim][FAP], [C4mim][FAP] + [C4mim][NTf2]) in a wide concentration range at 303.15 K and complemented it with quantum mechanical calculations. Three pure ionic liquids underwent the same kind of analysis for comparison purposes. We found that the addition of the [FAP]--anion to a mixture enhances the segregation of non-polar domains and weakens the hydrogen-bond network. The H-bonds in the studied mixtures are rather weak, as follows from QTAIM analysis, with the rarest occurrence for the [FAP]--anion. The competition of two anions in the mixtures for the most acidic hydrogen of the 1-butyl-3-methylimidazolium cation is reported. In most of the cases, the smaller anion ([PF6]- o...Continue Reading

References

Mar 1, 1985·Physical Review A: General Physics·W G Hoover
Sep 15, 1988·Physical Review A: General Physics·A D Becke
Feb 5, 1996·Physical Review Letters·A Luzar, D Chandler
Feb 24, 2006·The Journal of Physical Chemistry. B·José N A Canongia Lopes, Agílio A H Pádua
Jul 21, 2006·The Journal of Physical Chemistry. B·José N Canongia LopesKenneth R Seddon
Sep 29, 2006·The Journal of Physical Chemistry. B·Hiroyuki TokudaMasayoshi Watanabe
Oct 13, 2006·Journal of the American Chemical Society·Ingo KrossingHermann Weingärtner
Sep 25, 2007·The Journal of Chemical Physics·B L Bhargava, S Balasubramanian
Oct 19, 2007·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Thorsten KöddermannRalf Ludwig
Dec 28, 2007·Journal of Biotechnology·Sang Hyun LeeYoon-Mo Koo
Jan 17, 2008·Chemical Society Reviews·Natalia V Plechkova, Kenneth R Seddon
Mar 20, 2008·The Journal of Physical Chemistry. B·Kenta FujiiToshiyuki Takamuku
Oct 2, 2008·The Journal of Physical Chemistry. B·Dong XiaoEdward L Quitevis
Feb 21, 2009·Journal of Computational Chemistry·L MartínezJ M Martínez
Jul 14, 2009·The Journal of Physical Chemistry. B·Seiji TsuzukiMasayoshi Watanabe
Feb 11, 2010·Physical Chemistry Chemical Physics : PCCP·Hongtao LiuJinghong Li
Mar 30, 2011·Physical Chemistry Chemical Physics : PCCP·Vitaly V ChabanOleg N Kalugin
Jun 29, 2011·Physical Chemistry Chemical Physics : PCCP·Marc BrüsselBarbara Kirchner
Jan 31, 2012·Physical Chemistry Chemical Physics : PCCP·Alexey DeykoRobert G Jones
Feb 9, 2012·The Journal of Physical Chemistry. B·Santiago Aparicio, Mert Atilhan
Mar 7, 2012·Chemical Communications : Chem Comm·Ana B PereiroLuís P N Rebelo
May 25, 2012·Journal of Chromatography. a·Carla RagoneseLuigi Mondello
Jun 13, 2012·The Journal of Physical Chemistry. B·Vitaly V ChabanOleg V Prezhdo
Sep 4, 2013·Physical Chemistry Chemical Physics : PCCP·Karina ShimizuJosé N Canongia Lopes
May 6, 2014·The Journal of Physical Chemistry. B·Bogdan A MarekhaAbdenacer Idrissi
Aug 22, 2014·The Journal of Physical Chemistry. B·Iuliia V Voroshylova, Vitaly V Chaban
Sep 3, 2014·Physical Chemistry Chemical Physics : PCCP·Catarina M S S NevesJosé N Canongia Lopes
Jan 15, 2015·Chemical Society Reviews·Patricia A HuntRichard P Matthews
Apr 1, 2015·The Journal of Physical Chemistry. B·Vitaly V Chaban, Iuliia V Voroshylova
Aug 5, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·Melike BabucciAlper Uzun
Oct 22, 2015·Physical Chemistry Chemical Physics : PCCP·Seoncheol Cha, Doseok Kim
Dec 25, 2015·Physical Chemistry Chemical Physics : PCCP·Iuliia V VoroshylovaM Natália D S Cordeiro
May 19, 2016·The Journal of Physical Chemistry. B·Bogdan A MarekhaAbdenacer Idrissi
Sep 14, 2016·The Journal of Physical Chemistry. B·Elisabete S C FerreiraM Natália D S Cordeiro
Nov 15, 2016·Organic & Biomolecular Chemistry·Andrei V AfoninMark V Sigalov
Jan 13, 2017·Physical Chemistry Chemical Physics : PCCP·Yang WuWei Guan
Feb 22, 2017·Journal of Molecular Modeling·Nadezhda A Andreeva, Vitaly V Chaban
May 2, 2017·The Journal of Physical Chemistry. B·Duncan W BruceMaría A Tesa-Serrate
Nov 8, 2017·The Journal of Physical Chemistry. B·Elisabete S C FerreiraM Natália D S Cordeiro

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Citations

Feb 28, 2019·Physical Chemistry Chemical Physics : PCCP·Cameron C WeberTom Welton
Jan 23, 2021·The Journal of Physical Chemistry. a·Jakub BrzeskiJack Simons
Jun 10, 2021·The Journal of Physical Chemistry. B·Shadi FuladiFatemeh Khalili-Araghi
Jul 10, 2021·The Journal of Chemical Physics·Manjari ChakrabortyMoloy Sarkar
Apr 16, 2020·Chemical Reviews·Yong-Lei WangMichael D Fayer
Dec 24, 2021·Journal of Chemical Information and Modeling·Hadrián Montes-CamposGeorg K H Madsen

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Methods Mentioned

BETA
NMR
X-ray
infrared spectroscopy

Software Mentioned

Molekel
RevD
QTAIM
EMIM
AIMAll
GROMACS
COM

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