title: Tail aggregation and domain diffusion in ionic liquids.
abstract: An extended multiscale coarse-graining model for ionic liquids is used to investigate the liquid crystal-like phase in certain ionic liquids. The tail groups of the cations with a sufficient side-chain length are found to aggregate, forming spatially heterogeneous domains, due to the competition between the electrostatic interactions between the charged head groups and the anions and the collective short-range interactions between the neutral tail groups. With a sufficiently long alkyl chain at a low enough temperature, the tail domains remain relatively stable, despite the diffusion of individual ions in the liquid phase. With increasing temperature, the average tail domains begin to diffuse, while beyond a transition temperature, their average density has an almost uniform distribution, although the tail groups still form instantaneous domains.
authors.affiliation: Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, 315 South 1400 East Room 2020, Salt Lake City, UT 84112-0850, USA.
authors.forename: Yanting
authors.initials: Y
authors.lastname: Wang
authors.forename: Gregory A
authors.initials: GA
authors.lastname: Voth
mesh_terms: D002244:Carbon / Q000737:chemistry; D002412:Cations; D002627:Chemistry, Physical / Q000379:methods*; D004058:Diffusion; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods; D007477:Ions; D050866:Liquid Crystals; D008958:Models, Molecular; D015233:Models, Statistical; D012984:Software; D012997:Solvents; D055672:Static Electricity; D013696:Temperature
chemical_list: D002412:Cations; D007477:Ions; D012997:Solvents; D002244:Carbon