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

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, O<sub>2...

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Autores principales:	Asaf Chiko, Ilya Polishuk, Esteban Cea-Klapp, José Matías Garrido
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	predictive modeling SAFT ionic liquids Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/41ffa073007b4fa99f5bb5b3fd08195f
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spelling	oai:doaj.org-article:41ffa073007b4fa99f5bb5b3fd08195f2021-11-11T18:35:38ZComparison of CP-PC-SAFT and SAFT-VR-Mie in Predicting Phase Equilibria of Binary Systems Comprising Gases and 1-Alkyl-3-methylimidazolium Ionic Liquids10.3390/molecules262166211420-3049https://doaj.org/article/41ffa073007b4fa99f5bb5b3fd08195f2021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6621https://doaj.org/toc/1420-3049This 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, O<sub>2</sub>, CH<sub>4</sub>, H<sub>2</sub>S, SO<sub>2</sub>, propane, the refrigerants R22, R23, R114, R124, R125, R125, R134a, and R1234ze(E) and ionic liquids (ILs) with 1-alkyl-3-methylimidazolium ([C<sub>n</sub>mim]<sup>+</sup>) cations and bis(trifluoromethanesulfonyl)imide ([NTf<sub>2</sub>]<sup>−</sup>), tetrafluoroborate ([BF<sub>4</sub>]<sup>−</sup>) and hexafluorophosphate ([PF<sub>6</sub>]<sup>−</sup>) anions. Both models were implemented in the entirely predictive manner with <i>k</i><sub>12</sub> = 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.Asaf ChikoIlya PolishukEsteban Cea-KlappJosé Matías GarridoMDPI AGarticlepredictive modelingSAFTionic liquidsOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6621, p 6621 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	predictive modeling SAFT ionic liquids Organic chemistry QD241-441
spellingShingle	predictive modeling SAFT ionic liquids Organic chemistry QD241-441 Asaf Chiko Ilya Polishuk Esteban Cea-Klapp José Matías Garrido 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
description	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, O<sub>2</sub>, CH<sub>4</sub>, H<sub>2</sub>S, SO<sub>2</sub>, propane, the refrigerants R22, R23, R114, R124, R125, R125, R134a, and R1234ze(E) and ionic liquids (ILs) with 1-alkyl-3-methylimidazolium ([C<sub>n</sub>mim]<sup>+</sup>) cations and bis(trifluoromethanesulfonyl)imide ([NTf<sub>2</sub>]<sup>−</sup>), tetrafluoroborate ([BF<sub>4</sub>]<sup>−</sup>) and hexafluorophosphate ([PF<sub>6</sub>]<sup>−</sup>) anions. Both models were implemented in the entirely predictive manner with <i>k</i><sub>12</sub> = 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.
format	article
author	Asaf Chiko Ilya Polishuk Esteban Cea-Klapp José Matías Garrido
author_facet	Asaf Chiko Ilya Polishuk Esteban Cea-Klapp José Matías Garrido
author_sort	Asaf Chiko
title	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
title_short	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
title_full	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
title_fullStr	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
title_full_unstemmed	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
title_sort	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
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/41ffa073007b4fa99f5bb5b3fd08195f
work_keys_str_mv	AT asafchiko comparisonofcppcsaftandsaftvrmieinpredictingphaseequilibriaofbinarysystemscomprisinggasesand1alkyl3methylimidazoliumionicliquids AT ilyapolishuk comparisonofcppcsaftandsaftvrmieinpredictingphaseequilibriaofbinarysystemscomprisinggasesand1alkyl3methylimidazoliumionicliquids AT estebanceaklapp comparisonofcppcsaftandsaftvrmieinpredictingphaseequilibriaofbinarysystemscomprisinggasesand1alkyl3methylimidazoliumionicliquids AT josematiasgarrido comparisonofcppcsaftandsaftvrmieinpredictingphaseequilibriaofbinarysystemscomprisinggasesand1alkyl3methylimidazoliumionicliquids
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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

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