Systematic Study on the Solubility of Gases in Alkyl- Imidazolium Based Ionic Liquids from a Molecular Modeling Approach

Much scientific and technological interest is currently focused on room temperature ionic liquids (ILs). This is due the “designer” properties of some ILs, particularly those based on the imidazolium cation where the physical properties of the liquid may be controlled by incorporation of appropriate functional groups, along with the environmentally friendly properties of ILs, most notably negligible vapor pressure, high thermal stability, good solvent ability toward a wide range of solutes, etc., making ILs attractive candidates as replacements for volatile organic solvents. A careful characterization of them is needed prior they are put into final use for a specific application; this includes knowledge of the relationship between the structure and the properties. This knowledge can be obtained by experimental techniques, simulations and/or theoretical approaches. Theoretical approaches offer the advantage of the speed in which these calculations are performed, provided they are accurate enough to reproduce the experimental data.