Distinctive Nanoscale Organization of Dicationic versus Monocationic Ionic Liquids

Journal Article · Tue Jan 01 04:00:00 EST 2013 · Journal of Physical Chemistry C

DOI:https://doi.org/10.1021/jp406381g· OSTI ID:1098192

Li, Song ^[1]; Feng, Guang ^[2]; Banuelos, Jose Leo ^[2]; Rother, Gernot ^[2]; Fulvio, Pasquale F ^[2]; Dai, Sheng ^[2]; Cummings, Peter T ^[2]

---

1. Vanderbilt University, Nashville
2. ORNL

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 chain, 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 is 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.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1098192
• Journal Information: Journal of Physical Chemistry C, Journal Name: Journal of Physical Chemistry C Journal Issue: 35 Vol. 117; ISSN 1932-7447
• Country of Publication: United States
• Language: English

Related Subjects

Ionic liquids
Molecular Modeling
structure