TY - JOUR
T1 - 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
AU - Chiko, Asaf
AU - Polishuk, Ilya
AU - Cea-Klapp, Esteban
AU - Garrido, José Matías
N1 - Publisher Copyright:
© 2021 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2021/11/1
Y1 - 2021/11/1
N2 - 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, H2 S, SO2, propane, the refrigerants R22, R23, R114, R124, R125, R125, R134a, and R1234ze(E) and ionic liquids (ILs) with 1-alkyl-3-methylimidazolium ([Cn mim]+ ) 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.
AB - 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, H2 S, SO2, propane, the refrigerants R22, R23, R114, R124, R125, R125, R134a, and R1234ze(E) and ionic liquids (ILs) with 1-alkyl-3-methylimidazolium ([Cn mim]+ ) 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.
KW - Ionic liquids
KW - Predictive modeling
KW - SAFT
UR - http://www.scopus.com/inward/record.url?scp=85118538356&partnerID=8YFLogxK
U2 - 10.3390/molecules26216621
DO - 10.3390/molecules26216621
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C2 - 34771030
AN - SCOPUS:85118538356
SN - 1420-3049
VL - 26
JO - Molecules
JF - Molecules
IS - 21
M1 - 6621
ER -