화학공학소재연구정보센터
Journal of Chemical Thermodynamics, Vol.48, 246-253, 2012
(Solid plus liquid) equilibria predictions of ionic liquid containing systems using COSMO-RS
(Solid + liquid) equilibria (SLE) prediction are an important phase equilibria property for ionic liquid (IL) mixtures especially when the IL exists as a solid. In this work, the SLE for the binary systems of (IL + thiophene) consisting of the ILs: n-butyl-4-methylpyridinium tosylate [BM4Py][TOS], n-butyl-3-methylpyridinium tosylate [BM3Py][TOS], n-hexyl-3-methylpyridinium tosylate [HM3Py][TOS], and 1,4-dimethylpyridinium tosylate [M1,4Py][TOS] are predicted using the quantum chemical based COSMO-RS (COnductor like Screening MOdel for Real Solvents) model. Initially, benchmarking studies are performed on binary mixtures which are known beforehand. The values of the predicted solubility are then compared with the experimental results by calculating the root mean square error (RMSE). The SLE predictions of the solubility of pyrene and dibenzothiophene in five different solvents were carried out giving an average RMSE of 4%. Further the applicability of COSMO-RS to binary systems consisting of (ionic liquid + alcohol) mixtures and (ionic liquid + hydrocarbons) are predicted. The ionic liquids concerned are n-butyl-3-methylpyridinium tosylate [BM3Py][TOS] while the alcohols and hydrocarbons are 1-butanol, 1-hexanol, 1-octanol, 1-decanol, and benzene, toluene, ethylbenzene, n-propylbenzene respectively. The experimental data for the ionic liquid [BM4Py][TOS] with thiophene gave the smallest deviation of 10.2%. The overall RMSE for IL-thiophene, IL-alcohol, and IL-hydrocarbons were 15%, 17.2% and 12.9% respectively. Thus the predicted solubility values were found to be in reasonable agreement with the experimental values. (C) 2011 Elsevier Ltd. All rights reserved.