In this work, the COSMO-RS （conductor like screening model for real solvent） model algorithm was derived from the modified Rachford rice method. It could be more helpful to investigate the phase behavior of binary s...In this work, the COSMO-RS （conductor like screening model for real solvent） model algorithm was derived from the modified Rachford rice method. It could be more helpful to investigate the phase behavior of binary systems with the help of quantum chemical calculation at 6-31G＊ basis set. COSMO-RS was used to predict solubility of binary mixture involving non-ILs （ionic liquids）, and ILs systems are： benzyl ethylamine ＋ glycerol system （Type-Ⅰ）, nitro methane ＋ cyclohexane system （Type-Ⅱ）, dipropylamine ＋ water system （Type-Ⅲ）, 1,2-ethanediol ＋ thiophene system （Type-Ⅳ）, [1,2-DMIM] [salicylate] ＋ thiophene （Type-Ⅳ）, and [EMIM] [NO3] ＋ thiophene （Type-Ⅳ）. Totally 15 cations with 27 anions were used for generating 405 binary LLE （liquid liquid equilibrium） systems involving thiophene. However, the predicted COSMO-RS values are consisting with the reported experimental values. Furthermore, the immiscibility gap at 298.15 K was determined and compared for various ILs. It was found that l-butylpyrrolidinium, l-octylquinolinium, 1-octylpyridinium and 1-octyl-3-methylimidazolium based cations are most suitable for thiophene extraction from any liquid mixture.展开更多
文摘In this work, the COSMO-RS （conductor like screening model for real solvent） model algorithm was derived from the modified Rachford rice method. It could be more helpful to investigate the phase behavior of binary systems with the help of quantum chemical calculation at 6-31G＊ basis set. COSMO-RS was used to predict solubility of binary mixture involving non-ILs （ionic liquids）, and ILs systems are： benzyl ethylamine ＋ glycerol system （Type-Ⅰ）, nitro methane ＋ cyclohexane system （Type-Ⅱ）, dipropylamine ＋ water system （Type-Ⅲ）, 1,2-ethanediol ＋ thiophene system （Type-Ⅳ）, [1,2-DMIM] [salicylate] ＋ thiophene （Type-Ⅳ）, and [EMIM] [NO3] ＋ thiophene （Type-Ⅳ）. Totally 15 cations with 27 anions were used for generating 405 binary LLE （liquid liquid equilibrium） systems involving thiophene. However, the predicted COSMO-RS values are consisting with the reported experimental values. Furthermore, the immiscibility gap at 298.15 K was determined and compared for various ILs. It was found that l-butylpyrrolidinium, l-octylquinolinium, 1-octylpyridinium and 1-octyl-3-methylimidazolium based cations are most suitable for thiophene extraction from any liquid mixture.
