Abstract
In the present work, wetting and interfacial properties of two new kinds of imidazolium-based ionic liquid (IL) nanodroplets, that is, dicationic IL and tricationic IL with respect to a baseline of a traditional monocationic IL on a boron nitride (BN) surface, is studied using classical molecular dynamics simulation. Calculated contact angles of all studied nanodroplets on the BN surface are lower than 90°, which demonstrate favorable wettability of the studied ILs on the BN sheet. Density profiles show an enhancement in density of both cations and anions at the BN surface for all studied droplets. Orientational analysis revealed that for monocationic ionic liquids, the imidazolium ring of cations lies parallel to the BN surface, while for multicationic ILs (dication and trication), the perfect parallel arrangement could not be observed. Identification of the truly interfacial molecule method has been used to analyze the structure and dynamics of the ions at the interface. It shows that the survival proba...
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