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J Phys Chem B. 2014 Jun 19;118(24):6885-95. doi: 10.1021/jp502968u. Epub 2014 Jun 10.

Structure and Aggregation in the 1,3-Dialkyl-imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Family: 2. From Single to Double Long Alkyl Side Chains.

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  • 1Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa , Av. Rovisco Pais, 1049-001 Lisboa, Portugal.


A systematic molecular dynamics study using large simulation boxes has been performed in order to extend the analysis of 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 nonpolar 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 nonpolar 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 prepeak. The existence of such a peak also requires that the longer alkyl chain contains more than a critical alkyl length (CAL) of five carbon atoms.

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