Structure of Geminal Imidazolium Bis(trifluoromethylsulfonyl)imide Dicationic Ionic Liquids: A Theoretical Study of the Liquid Phase

• DOI: 10.1021/jp205514w
• Publication Date: 2011-11-01T17:36:57Z
• Authors: E. Bodo; M. Chiricotto; R. Caminiti
• Keywords: MOLECULAR-DYNAMICS SIMULATIONS, HIGH-TEMPERATURE LUBRICANTS, IUPAC TECHNICAL REPORT, ATOM FORCE-FIELD, THERMOPHYSICAL PROPERTIES, POLYETHYLENE-GLYCOL, THERMAL-PROPERTIES, SOLVENTS, 1-HEXYL-3-METHYLIMIDAZOLIUM, POLYFLUOROALKYL; 01 natural sciences; 0104 chemical sciences

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.