+ Site Statistics
+ Search Articles
+ PDF Full Text Service
How our service works
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ Translate
+ Recently Requested

Influence of solvent on ion aggregation and transport in PY15TFSI ionic liquid-aprotic solvent mixtures

Influence of solvent on ion aggregation and transport in PY15TFSI ionic liquid-aprotic solvent mixtures

Journal of Physical Chemistry. B 117(36): 10581-8

Molecular dynamics (MD) simulations using a many-body polarizable APPLE&P force field have been performed on mixtures of the N-methyl-N-pentylpyrrolidinium bis(trifluoromethanesulfonyl)imide (PY15TFSI) ionic liquid (IL) with three molecular solvents: propylene carbonate (PC), dimethyl carbonate (DMC), and acetonitrile (AN). The MD simulations predict density, viscosity, and ionic conductivity values that agree well with the experimental results. In the solvent-rich regime, the ionic conductivity of the PY15TFSI-AN mixtures was found to be significantly higher than the conductivity of the corresponding -PC and -DMC mixtures, despite the similar viscosity values obtained from both the MD simulations and experiments for the -DMC and -AN mixtures. The significantly lower conductivity of the PY15TFSI-DMC mixtures, as compared to those for PY15TFSI-AN, in the solvent-rich regime was attributed to the more extensive ion aggregation observed for the -DMC mixtures. The PY15TFSI-DMC mixtures present an interesting case where the addition of the organic solvent to the IL results in an increase in the cation-anion correlations, in contrast to what is found for the mixtures with PC and AN, where ion motion became increasingly uncorrelated with addition of solvent. A combination of pfg-NMR and conductivity measurements confirmed the MD simulation predictions. Further insight into the molecular interactions and properties was also obtained using the MD simulations by examining the solvent distribution in the IL-solvent mixtures and the mixture excess properties.

Please choose payment method:

(PDF emailed within 0-6 h: $19.90)

Accession: 053849926

Download citation: RISBibTeXText

PMID: 23941158

DOI: 10.1021/jp406541e

Related references

NMR Diffusion Measurements as a Simple Method to Examine Solvent-Solvent and Solvent-Solute Interactions in Mixtures of the Ionic Liquid [Bmim][N(SO 2 CF 3 ) 2 ] and Acetonitrile. Chemphyschem 17(23): 3853-3862, 2016

Characterization of solvent mixtures. Part 8 preferential solvation of chemical probes in binary solvent systems of a polar aprotic hydrogen-bond acceptor solvent with acetonitrile or nitromethane. Solvent effects on aromatic nucleophilic substitution reactions. Journal of Physical Organic Chemistry 12(3): 207-220, 1999

Rotational Diffusion of Charged and Nondipolar Solutes in Ionic Liquid-Organic Solvent Mixtures: Evidence for Stronger Specific Solute-Solvent Interactions in Presence of Organic Solvent. Journal of Physical Chemistry. B 119(33): 10720-6, 2015

Influence of the ionic liquid cation on the solvent extraction of trivalent rare-earth ions by mixtures of Cyanex 923 and ionic liquids. Dalton Transactions 44(3): 1379-1387, 2014

Water-in-ionic liquid microemulsion formation in solvent mixture of aprotic and protic imidazolium-based ionic liquids. Langmuir 30(40): 11890-6, 2014

Weakly Polar Aprotic Ionic Liquids Acting as Strong Dissociating Solvent: A Typical "Ionic Liquid Effect" Revealed by Accurate Measurement of Absolute pKa of Ylide Precursor Salts. Journal of the American Chemical Society 138(17): 5523-5526, 2016

Kinetic solvent effects on acid catalyzed hydrolysis of sucrose in aqueous mixtures of some protic aprotic and dipolar aprotic solvents. Canadian Journal of Chemistry 64(8): 1638-1642, 1986

Solute-solvent and solvent-solvent interactions in the preferential solvation of 4-[4-(dimethylamino)styryl]-1-methylpyridinium iodide in 24 binary solvent mixtures. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 65(3-4): 535-542, 2006

Determination of solubility parameters of ionic liquids and ionic liquid/solvent mixtures from intrinsic viscosity. Chemphyschem 15(16): 3580-3591, 2014

Influence of organic solvent on the separation of an ionic liquid from a lignin-ionic liquid mixture. Bioresource Technology 156: 404-407, 2014

Rotational diffusion of organic solutes in 1-methyl-3-octylimidazolium tetrafluoroborate-diethylene glycol mixtures: influence of organic solvent on the organized structure of the ionic liquid. Journal of Physical Chemistry. B 118(20): 5562-5569, 2014

Studies on silver(I) solvation in binary solvent mixtures containing dimethylsulfoxide. IV determination of solvent transference numbers for AgSCN and ionic coordination numbers of Ag+in methanol-dimethylsulfoxide mixtures at 25C. Journal of Solution Chemistry 9(9): 683-699, 1980

Switching the Structural Force in Ionic Liquid-Solvent Mixtures by Varying Composition. Physical Review Letters 118(9): 096002, 2017

Interfacial structure and structural forces in mixtures of ionic liquid with a polar solvent. Faraday Discussions 206: 427-442, 2017

Enhanced self-assembly for the solubilization of cholesterol in molecular solvent/ionic liquid mixtures. Physical Chemistry Chemical Physics 19(17): 10835-10842, 2017