Structure and Aggregation in the 1-Alkyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Homologous Series

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• 作者：Karina Shimizu ; Carlos E. S. Bernardes ; José N. Canongia Lopes
• 刊名：Journal of Physical Chemistry B
• 出版年：2014
• 出版时间：January 16, 2014
• 年：2014
• 卷：118
• 期：2
• 页码：567-576
• 全文大小：541K
• ISSN：1520-5207

文摘

A new comprehensive Molecular Dynamics study using large simulation boxes has been performed in order to complete and extend the structural analysis on the mesoscopic segregation observed in the ionic liquids of the 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide homologous series, [C_nC₁im][Ntf₂] (2 鈮?n 鈮?10). The analysis includes the discussion along the whole family of the corresponding structure factors, S(q), in the low-q range (1.6 鈮?q/nm^鈥? 鈮?20); the confirmation of the periodicity of the polar network of the ionic liquid and its intermediate low-q peak equivalence; and the introduction of five statistical functions that probe the existence and characterize the polar network and the nonpolar aggregates that are formed along the [C_nC₁im][Ntf₂] series. The later functions comprise aggregate size distributions, average number of contact neighbors within an aggregate, neighbor distributions, distributions of aggregate maximum length, and distributions of aggregate volume.