(180y) Screening Ionic Liquids for Process Applications Utilizing COSMO Calculations

Ionic liquids are promising process solvents for a variety of industrial and commercial applications. Their vanishingly-low vapor pressures and the ability to tune their properties by altering the molecular structure make them highly attractive candidates to replace volatile organic solvents. Additionally, the ability to contact a gas or volatile liquid stream with an ionic liquid with no liquid loss makes them well suited for absorption and separations processes. However, determining the optimal ionic liquid for a particular application can be cumbersome, as the potential number of anion/cation combinations is exceedingly high, making experimental screening impractical.

Recently, the use of COnductor-like Screening MOdels (COSMO), such as COSMO-RS and COSMO-SAC, has been shown as an effective tool for screening solvents for particular applications. These models utilize quantum chemical calculations to predict interaction energies between surface segments on molecules, which are then used in combination with statistical mechanics to predict phase behavior. We have used COSMO models to screen a series of ionic liquids for high solubility for a variety of compounds relevant to medical applications and present the results of theses calculations, along with comparison to experimental data. Additionally, we compare the results from different implementations of the COSMO model in various software packages.