PhD course in Chemical Sciences
Study of ionic liquid – molecular liquid solutions with X-Ray Diffraction, thermodynamics (density, conductivity, viscosity, calorimetry) and theoretical methods
The main subject of the research project is the experimental and theoretical study of the solutions between ionic and molecular liquids.
These systems posess very peculiar properties, whose great variability with the mixture composition constitute an interesting additional issue in the already varied field of ionic liquids. The structural study of the mixtures will be performed with X-Ray Diffraction, from whose results information about the structure of the system at both microscopic and mesoscopic level can be gathered. In particolar, the diffraction patterns of some ionic liquids solutions show the presence of low-q peaks that are attributed to the existence of a medium-range order (tens of Å) in the system.
The presence (or absence) of such peaks depend heavily on the molar ratio of the constituents. The structural patterns obtained and their variation with system composition are correlated with other properties of the liquid (e. g. density, viscosity, conductivity) and to thermodynamics measurements (e. g. partial molar quantities of mixing). In parallel to the experimental work, the structural properties of the solutions are modeled with atomistic simulations (both classical and quantum chemical), using codes like DL POLY, AMBER, GROMACS (classical) and CP2K/CPMD (ab initio).