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Ionic liquids with anions based on fluorosulfonyl derivatives: from asymmetrical substitutions to a consistent force field model

Abstract

Seven anions including four imide-based, namely bis[(trifluoromethyl)sulfonyl]imide (TFSI), bis(fluorosulfonyl)imide (FSI), bis[(pentafluoroethyl)sulfonyl]imide (BETI), 2,2,2-trifluoromethylsulfonyl-N-cyanoamide (TFSAM) and 2,2,2-trifluoro-N-(trifluoromethylsulfonyl) acetamide (TSAC), and two sulfonate anions, trifluoromethanesulfonate (triflate, TF) and nonafluorobutanesulfonate (NF), have been considered and compared in this work. The volumetric mass density and dynamic viscosity of five ionic liquids containing those anions combined with the commonly used 1-ethyl-3-methylimidazolium cation (C2C1im) —[C2C1im][FSI], [C2C1im][BETI], [C2C1im][TFSAM], [C2C1im][TSAC] and [C2C1im][NF]— were measured in the temperature range 293.15 ≤ T/K ≤ 353.15 and at atmospheric pressure. The results show that [C2mim][FSI] and [C2mim][TFSAM] exhibit the lowest densities and viscosities among all studied ionic liquids. The experimental volumetric data was used to validate a more consistent re-parameterization of the CL&P force field, to be used in MD simulations of ionic liquids containing ubiquitous bis[(trifluoromethyl)sulfonyl]imide and trifluoromethanesulfonate anions and to extend the application of the model to other molten salts with similar ions.

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Publication details

The article was received on 07 Sep 2017, accepted on 09 Oct 2017 and first published on 09 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP06081E
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Ionic liquids with anions based on fluorosulfonyl derivatives: from asymmetrical substitutions to a consistent force field model

    A. S.L Gouveia, C. E. S. Bernardes, L. C. Tomé, E. Lozinskaya, Y. Vygodskii, A. S. Shaplov, J. N. Canongia Lopes and I. M. Marrucho, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP06081E

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