Ionic liquids (ILs) are fluids characterized by an intricate interplay between electrostatic, van der Waals and hydrogen-bond interactions. Such a balance hinders the formation of long-range crystalline structures around room temperature but nevertheless imposes a sort of mesoscopic ordering in the fluid phase. As such, ILs are recognized as nano-segregated fluids, composed of a polar network that is permeated by more or less extensive non-polar domains. This feature of ILs has major consequences for their macroscopic properties, namely, their solvation and fluid phase equilibria towards different types of molecular compounds.In this contribution we will show several examples of such interplay and illustrate the enormous variety of structural effects that can emerge when the nature of the ionic liquids or of their mixtures with molecular compounds is changed. We will explore the meso-structures that can be found in ionic liquids ranging from the original �red-and-green� representations, the interactions of ionic liquids with molecular species or solid substrates (ILs as charge templates), the influence of the ubiquitous alkyl side chains (per-fluorinated, functionalized, symmetrical) in the morphology of the resulting structures, or even the complex relationship between the charged parts of the ions that lead to polar networks with distinct structural features.

Probing the complex structure and properties of ionic liquids using MD simulations

248th National Meeting (2014)

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