American Chemical Society, Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 24(118), p. 6885-6895, 2014
DOI: 10.1021/jp502968u
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A systematic Molecular Dynamics study using large simulation boxes has been performed in order to extend the analysis on the mesoscopic segregation behavior observed in ionic liquids of the 1,3-dialkyl-imidazolium bis(trifluoromethylsulfonyl)imide homologous series, [CnCmim][Ntf2] (2 ≤ n ≤ 10, 2 ≤ m ≤ n). The analyses include the discussion of the structure factors, S(q), in the low-q range (1.6 ≤ q/nm-1 ≤ 20); the confirmation of the periodicity of the polar network of the ionic liquid and its relation to the so-called intermediate peaks; and the characterization of the polar network and the non-polar regions that are formed along the series using aggregate analyses by means of five different statistical tools. The analyses confirmed that the percolation of the non-polar regions into a continuous domain occurs when the total number of carbon atoms in the alkyl chains exceeds six but that this is not a sufficient condition for the emergence of a distinct and intense pre-peak. The existence of such peak also requires that the longer alkyl chain contains more than a critical alkyl length size (CALS) of five carbon atoms.