Ionic liquids (ILs) have recently gained attention as novel solvents for gas separations due to there high chemical tunability and thermal stability. Additionally they are considered as "green solvents" due to there negligible vapor pressure. A new class of ionic liquids with aprotic heterocyclic anions is quite promising for CO2 capture as these ILs will chemically bind to CO2. The specific choice of the cation and anion can be used to tune the enthalpy of reaction as well as the CO2 solubility. There are essentially infinite ion combinations to make an IL so it is desirable to have computational methods to screen IL candidates based on there physical and chemical properties. Here, we have created a method to predict CO2 solubilities in ILs using a combination of classical molecular dynamics and ab initio calculations. Using a thermodynamic cycle we are able to calculate the free energy of reacting CO2 with IL. This model is able to qualitatively describe solubility trends in ILs but shows high sensitivity for accurate quantitative solubility prediction.

Predictive methods for CO2 solubilities in reactive ionic liquids

249th National Meeting (2015)

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