Prediction of Solubility of SCF in an IL With Quantum Calculation in Super Critical Region

Ionic liquids have achieved special attention from the scientific community in recent years, and researchers pay so attention to it. Carbon dioxide is one of greenhouse gases that harmful for health and even, effect on weather of the world because of changes in temperature. In this work quantum model have used for prediction capability of gas–liquid equilibrium of CO2 and ionic liquid. The solubility of CO2 in an ionic liquid were predicted and compared with experimental data in critical region and before it. The quantum model that used based on COSMO-RS, theory of interacting molecular surface charges. COSMO-RS combines an electrostatic theory with statistical thermodynamic methodology. Here the ability of this theory will identify with comparing the results with experimental data. The absolute average deviation in three temperatures of 313k and 323k and 333k in wide range of pressure determined quantum method respectively as 52.8% and 33.67% and 42.8%.

کلیدواژه ها:

Ionic liquid ، Super critical fluid ، Quantum calculation ، COSMO-RS model