Modeling VLE and LLE of Deep Eutectic Solvents (DES) and Ionic Liquids
(IL) Using PC-SAFT Equation of State. Part II
Abstract
This study aims to use Perturbed-Chain Statistical Associating Fluid
Theory (PC-SAFT) to describe the phase behavior of systems containing
DESs and ILs. The DESs are based on Tetrabutylammonium chloride
([N4444]Cl) and Tetrabutylammonium bromide (TBAB) as hydrogen bond
acceptors, and levulinic acid (LevA) and Diethylene Glycol (DEG) as
hydrogen bond donors in the mole ratio of 1:2 and 1:4, respectively. The
predicted phase equilibrium data from PC-SAFT has been compared to those
from COSMO-RS and NRTL predictions. ILs studied in this work are low
viscosity ether-functionalized pyridinium-based ILs [EnPy][NTf2]
and [CmPy][NTf2], while
1-(2-methoxyethyl)-1-methylpyrrolidiniumbis(trifluoromethylsulfonyl)-amide)
([COC2mPYR][NTf2]) and 1-propyl-3-methylimidazolium
bis{trifluoromethylsulfonyl}imide ([Pmim][NTf2]) were used for
the study of the LLE systems with n-heptane + thiophene and n-hexane +
ethylbenzene, respectively. In the last part, mixtures of linear alkanes
and perfluoroalkanes have been studied to predict the phase behavior of
perfluoroalkylalkanes with their linear alkane counterparts and
comparisons have been made against SAFT-Mie pair potential.