Charge Transport and Phase Behavior of Ionic Liquid Crystals from Fully Atomistic Simulations*

Ionic liquid crystals occupy an intriguing middle ground between room-temperature ionic liquids and mesostructured liquid crystals. These systems are composed of bulky ionic groups attached to mesogenic "tails" in a way which resembles common surfactants; the charge and tail structure are tunable, and useful for applications in green solvents or charge transport media. Both of these properties are tunable for applications such as specific conductive materials or as greener solvents. As the liquid crystal behavior gives rise to local ordering, the ionic moieties form mesostructures that are conducive to ion transport by separating charged regions and aliphatic apolar regions. Layers form in these materials that effect an anisotropy in molecular mobility and hence ion transport. Here, we examine a fully atomistic model of ionic liquid crystals using molecular dynamics in the constant pressure–constant temperature ensemble. We discuss the implications that phase behavior and layering of these materials may have for electrolyte applications.