Emergence of nanoscale order in room temperature ionic liquids: simulation of symmetric 1,3-didecylimidazolium hexafluorophosphate

Abstract

The morphology of a room temperature ionic liquid, 1,3-didecylimidazolium hexafluorophosphate has been predicted from a coarse grain molecular dynamics simulation. The liquid contains domains within which the polar components lie on parallel sheets. The non-polar alkyl tails attached to the imidazolium ring of the cation, form brushes separating the sheets. A high degree of parallel stacking of the imidazolium rings is observed. The structure factor of the liquid exhibits a sharp feature at 3.3 nm^-1 and a weaker one at 1.8 nm^-1 which can possibly be verified using neutron or X-ray scattering experiments.