Prediction of SO2 Solubility in [HMPY][Tf2N] Using COSMO-SAC, NRTL and UNIQUAC Models
Volume Title: 1
1Department of Chemical Engineering, Shiraz University of Technology, Modarres Blv., Shiraz
2Department of Chemical Engineering, Shiraz University of Technology, Shiraz 71555-313, Iran
In this study, the thermodynamic modeling of SO2 solubility in [HMPY][Tf2N] was investigated. The thermodynamic modeling approach of γ-ϕ was used for vapor-liquid equilibria. At first, liquid phase activity coefficient was calculated using COSMO-SAC, NRTL and UINIQUAC activity model, and then, SO2 solubility in ionic liquid was calculated at certain pressures and temperatures using flash calculations algorithm. Vapor phase was considered in ideal state. Calculated solubility was compared with experimental solubility data points and accuracy of activity models was evaluated through AARD% parameter. Finally, AARD% was obtained for SO2 solubility in [HMPY][Tf2N] and its amount was reported for COSMO-SAC, NRTL and UNIQUAC equal to 11.52%, 7.85% and 4.59%, respectively. These values are indicating higher accuracy of NRTL and UNIQUAC than COSMO-SAC model. UNIQUAC model shows slightly better result. It is imporatant to note that calculation in COSMO-SAC model is independent of experimental solubility data.