323338 Distinctive Nanoscale Organization of Double- Cationic Versus Single-Cationic Ionic Liquids

Tuesday, November 5, 2013: 1:10 PM
Powell AB (Hilton)
Song Li1, Guang Feng1, Jose Leo Banuelos2, Gernot Rother2, Pasquale F. Fulvio3, Sheng Dai3 and Peter T. Cummings4,5, (1)Department of Chemical & Biomolecular Engineering, Vanderbilt University, Nashville, TN, (2)Oak Ridge National Laboratory, Oak Ridge, TN, (3)Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, (4)Center of Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, (5)Chemical & Biomolecular Engineering, Vanderbilt University, Nashville, TN

Double-cationic ionic liquids are attracting the increasing research interests recently. In this work, the distinctive structural organization of double-cationic ionic liquids (DILs) with varying alkyl linkage chain lengths is systematically investigated using classical molecular dynamics (MD) simulations.  In comparison with their single-cationic ionic liquids (SILs) counterparts, DILs with varying length alkyl chains exhibit structural features that are different from SILs regardless of anion types. SILs are found to exhibit various structural heterogeneities that are more pronounced than DILs. Moreover, the predominant role of anion type in the structure of DILs was verified be analogous to that in MILs. In the end, the different nanoscale organizations of DILs and MILs are rationalized by straight- and folded-chain models proposed for the nanoaggregates in DILs and those in MILs.  This study provides molecular insights into the nature of structural heterogeneity in DILs as well as a theoretical model for the interpretation of experimental observations.

Extended Abstract: File Not Uploaded