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Title: Effect of cation symmetry on the organization of ionic liquids near a charged mica surface
Authors: Payal, Rajdeep Singh
Balasubramanian, Sundaram
Keywords: Condensed Matter Physics
Ionic Liquids
Solid-Liquid Interface
Md Simulation
Charge Ordering
Frequency Generation Spectroscopy
Molecular-Dynamics Simulations
Carbon Electrodes
Issue Date: 2014
Publisher: IoP Publishing Ltd
Citation: Payal, RS; Balasubramanian, S, Effect of cation symmetry on the organization of ionic liquids near a charged mica surface. Journal of Physics-Condensed Matter 2014, 26 (28), 284101
Journal of Physics-Condensed Matter
Abstract: Atomistic molecular dynamics simulations have been carried out to understand the effect of the symmetry of cations on the microscopic organization of ionic liquids near a charged mica surface. Ionic liquids with a 1,3-alkylimidazolium ([C(n)C(m)im](+)) cation and a bis(trifluoromethylsulfonyl)imide ([NTf2](-)) anion were investigated. Apart from symmetry, the length of the alkyl group attached to the cation is found to crucially determine the ion structure near the solid surface. In the first adsorbed layer, the ring planes of cations with shorter alkyl groups (less than four carbon atoms) are oriented either parallel or perpendicular to the surface. However, cations with longer alkyl tails are exclusively observed to have their ring planes parallel to the mica surface. The alkyl groups too show a similar dependence of their orientation on the tail length. Further, symmetric cations with alkyl groups of intermediate length are more highly structured at the interface than their asymmetric counterparts.
Description: Restricted Access
ISSN: 0953-8984
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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