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Ionic liquids (ILs) feature a tailorable and wide range of structural,chemical and electronic properties that make this class of materials suitableto a broad variety of forefront applications in next-generation electronics.Yet, their intrinsic complexity call for special attention and experimentalprobes have still limitations in unraveling the interactions occurring both inthe bulk IL and at the interface with the solid substrates used to build thedevices. This works provides an atomistic insight into these fundamentalinteractions by molecular modeling to complement the information still notaccessible to experiments. In particular, we shed some light on the nature ofthe chemical bonding, structure, charge distribution and dipolar properties ofa series of alkyl-imidazolium-based ILs by a synergy of classical andfirst-principles molecular dynamics simulations. Special emphasis is given tothe crucial issue of the hydrogen bond network formation ability dependingeither on the nature of the anion or on the length of the alkyl chain of thecation. The hydrogen bond strength is a fundamental indicator of the cohesiveand ordering features of the ILs and, in this respect, might be exploited tofoster a different behaviour of the IL used a bulk medium or when used inelectronic devices.

Structural, hydrogen bonding and dipolar properties of alkyl  imidazolium-based ionic liquids: a classical and first-principles molecular  dynamics study