ABSTRACT
The prediction of properties of liquid-phase thermodynamics is performed using the Gibbs energy of solvation, which is the energy required to transfer a solute molecule from vacuum to a solvent phase. Two of the important properties computed from this route are the activity coefficient and the vapor pressures. It should be noted that the thermodynamic properties, namely partition coefficient, heat of vaporization and phase equilibria, are computed. Hence, the objective of COSMO-SAC is to determine these properties from quantum chemical and statistical mechanical framework. The model is based on the original pioneering work of Klamt. Within the COSMO-SAC model, the largest contribution, is from the electrostatic contribution, which is due the inherent charges between molecules. Recent experimental work suggests that ionic liquids (ILs) can be considered as fully dissociated cations and anions. Two modes of approach were assumed for the prediction of LLE-based system namely IL as a pure solvent, and IL consisting of a pair of cations and anions.
