Abstract
A novel method based on unimolecular quantum mechanical calculation has been used to predict the binary vapor−liquid equilibria (VLE) of ionic liquids (ILs).The recently developed conductor-like screening model (COSMO), along with the most common quantum chemical package of GAUSSIAN 03, has been used in this work. These conductor-like screening model calculations combined with exact statistical thermodynamics provide the information necessary for the evaluation of molecular interactions in liquids. An effective parametrization has been done using 10 associated and 22 binary nonassociated systems; these 32 systems are all non-ILs. The effective contact surface area aeff and the hydrogen-bonding coefficient chb have been estimated using a sequential scheme. The root-mean-square error obtained for excess Gibb's free energy is ∼0.1 for aeff and chb. Values for α‘ (misfit constant), σhb (cutoff surface charge density for hydrogen bonding), and cavity radii (ri) as given in the literature have been used as defa...
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