(28b) Prediction of Binary Vapor-Liquid Equilibria for Hydrofluorocarbons and Imidazolium Based Ionic Liquid Systems Using Cosmo-Rs
AIChE Annual Meeting
Monday, November 13, 2006 - 8:55am to 9:10am
We have carried out predictions of the vapor-liquid equilibria (VLE) of various hydrofluorocarbons (HFCs) in room-temperature ionic liquids (RTILs) using a conductor-like screening model (COSMO-RS) and the quantum mechanical package (TURBOMOLE). The VLE of HFCs in RTILs were measured using a gravimetric microbalance at temperatures from 283 to 348 K and pressures from 0.01 to 2 MPa [2-4]. Activity coefficients at infinite dilution and Henry's law constants are predicted and compared with measurements for the present systems [2,5]. Qualitative agreement of the gas solubility of HFCs in RTILs will be shown. Henry's law constants for the methane and ethane series were predicted in the correct order (CH2F2  A. Klamt, COSMO-RS From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design, Elsevier, New York, 2005.  M. B. Shiflett and A. Yokozeki, AIChE J. 52(3) (2006) 1205-1219.  M.B. Shiflett, M.A. Harmer, C.P. Junk, A. Yokozeki, J. Chem. Eng. Data. 51(2) (2006) 483-495.  M.B. Shiflett, M.A. Harmer, C.P. Junk, A. Yokozeki, Fluid Phase Equilibr. 242 (2006) 220-232.  M.B. Shiflett and A. Yokozeki, Ind. Chem. Eng. Res. (2006) submitted.