Nanoheterogeneity in Protic and Aprotic Alkylimidazolium Bistriflimide Ionic Liquids

Abstract

Many ionic liquids, including alkylimidazolium salts, form a nanoheterogeneous structure with polar and apolar domains in their liquid phase. Using molecular dynamics simulations, the influence of the structure of the cations of a series of aprotic ([CnC1Im][TFSI], [CnCnIm][TFSI]) and protic ([HCnIm][TFSI]) alkylimidazolium bistrilimides on the domain structure of their liquid phase was studied. The characteristic sizes of domains and the extent of domain segregation in different liquids have been compared. It has been shown that the latter, but not the former, is a key factor determining the magnitude of the Gibbs free energy of cavity formation in nanostructured ionic liquids, which in turn governs their solvation properties.

Keywords

• ionic liquids
• domain structure
• nanoheterogeneity
• molecular dynamics