Comparison of CP-PC-SAFT and SAFT-VR-Mie in Predicting Phase Equilibria of Binary Systems Comprising Gases and 1-Alkyl-3-methylimidazolium Ionic Liquids

Abstract

This study compares performances of the Critical Point-based revision of Perturbed-Chain SAFT (CP-PC-SAFT) and the SAFT of Variable Range and Mie Potential (SAFT-VR-Mie) in predicting the available data on VLE, LLVE, critical loci and saturated phase densities of systems comprising CO, O2, CH4, H2S, SO2, propane, the refrigerants R22, R23, R114, R124, R125, R125, R134a, and R1234ze(E) and ionic liquids (ILs) with 1-alkyl-3-methylimidazolium ([Cnmim]+) cations and bis(trifluoromethanesulfonyl)imide ([NTf2]−), tetrafluoroborate ([BF4]−) and hexafluorophosphate ([PF6]−) anions. Both models were implemented in the entirely predictive manner with k12 = 0. The fundamental Global Phase Diagram considerations of the IL systems are discussed. It is demonstrated that despite a number of quantitative inaccuracies, both models are capable of reproducing the regularities characteristic for the considered systems, which makes them suitable for preliminary estimation of selectivity of the ILs in separating various gases.

Modeling vapor–liquid equilibrium and liquid–liquid extraction of deep eutectic solvents and ionic liquids using perturbed‐chain statistical associating fluid theory equation of state. Part II

“…In this context, application of recent theoretically based approaches such as perturbed‐chain statistical associating fluid theory (PC‐SAFT) Equation of State (EoS) to complex systems of DESs and ILs presents major interest. PC‐SAFT model has been proved as a powerful thermodynamics model capable of accurate representation of binary and ternary mixtures composed of DESs and ILs 11–19 . For example, Al‐fnaish and Lue 20 have applied PC‐SAFT modeling to methylimidazolium bis (trifluoromethylsulfonyl) imide ILs ([C n mim][NTf 2 ] where n = 2, 4, 6, and 8) + CO 2 or H 2 S over the temperature range of 290.95–414.92 K. Zubeir et al 21 have implemented PC‐SAFT to model the vapor–liquid equilibrium (VLE) of binary systems of lactic acid (LA)‐tetramethylammonium chloride (TMA‐Cl)/tetraethylammonium chloride (TEA‐Cl)/tetrabutylammonium chloride (TBA‐Cl) + CO 2 over the temperature range of 298.15–318.15 K. Also, the solubility of CO 2 in toluene + bis(trifluoromethylsulfonylimide) ([Tf 2 N])‐imidazolium/pyridinium/thiolanium/phosphonim as cations from 298.15 to 333.15 K has been modeled by Canales et al 22 Moreover, solubility of hydrocarbons (HC), thiophene, or alcohols in 1‐butyl‐1‐methylpyrrolidinium tetracyanoborate ([BMPYR][TCB]) have been considered 23 …”