Journal of Physical Chemistry B, Vol.115, No.49, 14341-14347, 2011
Structure of Geminal Imidazolium Bis(trifluoromethylsulfonyl)imide Dicationic Ionic Liquids: A Theoretical Study of the Liquid Phase
In this work, we report molecular dynamics simulations of the bulk liquid phase of geminal di-imidazolium bis(trifluoromethylsulfonyl)imide. ionic liquids. We characterize a few interesting features of the local structure in the liquid phase, and we make a comparison both with gas phase structures and with the monoimidazolic counterparts. We analyze in detail the diffraction properties of these fluids by simulating X-ray and neutron scattering factors and we report on the long-range structural order that seems to also arise in one of these compounds.