Abstract
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.
