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Issue 45, 2014
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Toward understanding the structural heterogeneity and ion pair stability in dicationic ionic liquids

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Abstract

The structural and dynamical properties of dicationic ionic liquids (DILs) [Cn(mim)2](Tf2N)2, that is, 3-methylimidazolium dications separated by an alkyl chain and with bis(trifluoromethylsulfonyl)amide as the anion, were investigated by molecular dynamics (MD) simulation in combination with small/wide-angle X-ray scattering (SWAXS) measurements. Enhanced spatial heterogeneity is observed as the DIL chain length is increased, characterized by the changes in the scattering and the increased heterogeneity order parameter (HOP). Temperature variation imposes only slight influences on the local structures of DILs compared to monocationic ionic liquids (MILs). The peaks at 0.9 Å−1 and 1.4 Å−1 of the structure function shift towards low Q as the temperature increases, in a similar manner to MILs, and changes in peak positions in response to temperature changes are reflected in HOP variations. However, the prepeak shift with increasing temperature is ∼3 times smaller in DILs compared to MILs, and both MD and SWAXS indicate a DIL-specific prepeak shifting. Furthermore, the high ion pair/ion cage stability in DILs is indicative of high thermal stability and relative insensitivity of structural heterogeneity to temperature variation, which might be caused by the stronger Coulombic interactions in DILs.

Graphical abstract: Toward understanding the structural heterogeneity and ion pair stability in dicationic ionic liquids

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Publication details

The article was received on 06 Aug 2014, accepted on 23 Sep 2014 and first published on 23 Sep 2014


Article type: Paper
DOI: 10.1039/C4SM01742K
Author version available: Download Author version (PDF)
Citation: Soft Matter, 2014,10, 9193-9200
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    Toward understanding the structural heterogeneity and ion pair stability in dicationic ionic liquids

    S. Li, J. L. Bañuelos, P. Zhang, G. Feng, S. Dai, G. Rother and P. T. Cummings, Soft Matter, 2014, 10, 9193
    DOI: 10.1039/C4SM01742K

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