Distinctive Nanoscale Organization of Dicationic versus Monocationic Ionic Liquids

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• 作者：Song Li ; Guang Feng ; Jos茅 Leobardo Ba帽uelos ; Gernot Rother ; Pasquale F. Fulvio ; Sheng Dai ; Peter T. Cummings
• 刊名：Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：September 5, 2013
• 年：2013
• 卷：117
• 期：35
• 页码：18251-18257
• 全文大小：437K
• 年卷期：v.117,no.35(September 5, 2013)
• ISSN：1932-7455

文摘

The distinctive structural organization of dicationic ionic liquids (DILs) with varying alkyl linkage chain lengths is systematically investigated using classical molecular dynamics (MD) simulations. In comparison with their counterparts, monocationic ionic liquids (MILs) with free alkyl chains, the DILs with short linkage chains exhibit almost identical structural features regardless of anion types, whereas the long-chain DILs display a relatively insignificant prepeak and low heterogeneity order parameter (HOP), which are accompanied by the less evident structural heterogeneity. Moreover, the predominant role of anion type in the structure of DILs was verified, similar to what is observed in MILs. Finally, the different nanoscale organizations in DILs and MILs are rationalized by the relatively unfavorable straight and folded chain models proposed for the nanoaggregates in DILs and the favorable micelle-like arrangement for those in MILs.