[Tf2N]-based ionic liquids for the selective liquid-liquid extraction of levulinic acid/formic acid: COSMO-RS screening and ternary LLE experimental data

Claudio Araya-López; Javier Contreras; Gastón Merlet; René Cabezas; Felipe Olea; Eduardo Villarroel; Ricardo Salazar; Julio Romero; Esteban Quijada-Maldonado

doi:10.1016/j.fluid.2022.113518

[Tf2N]-based ionic liquids for the selective liquid-liquid extraction of levulinic acid/formic acid: COSMO-RS screening and ternary LLE experimental data

Claudio Araya-López, Javier Contreras, Gastón Merlet, René Cabezas, Felipe Olea, Eduardo Villarroel, Ricardo Salazar, Julio Romero, Esteban Quijada-Maldonado

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

The separation of Levulinic (LA) acid and Formic acid (FA) from aqueous streams represents an important and challenging separation in biorefineries, where ionic liquids (ILs) provide a sustainable environment for liquid-liquid extractions of these acids. In this work, a COSMO-RS screening of bis (trifluoromethylsulfonil)imide [Tf₂N]⁻ based IL was first conducted and then followed by experimental validation to search for the most suitable cation for this separation. After the screening, ternary liquid-liquid equilibrium experiments at 298.15K and the subsequent data correlation using the Non-Random Two Liquid model (NRTL) were performed for future industrial implementation. Results indicated that the phosphonium cations, especially the trihexylthetradecyl phosphonium cation [P₆₆₆₁₄]⁺, produced the highest selectivity rates among all the experimentally measured ILs.

Original language	English
Article number	113518
Journal	Fluid Phase Equilibria
Volume	561
DOIs	https://doi.org/10.1016/j.fluid.2022.113518
State	Published - Oct 2022
Externally published	Yes

Keywords

Building block molecules
COSMO-RS screening
Ionic liquids
Liquid-liquid extractions

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.fluid.2022.113518

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Araya-López, C., Contreras, J., Merlet, G., Cabezas, R., Olea, F., Villarroel, E., Salazar, R., Romero, J., & Quijada-Maldonado, E. (2022). [Tf2N]-based ionic liquids for the selective liquid-liquid extraction of levulinic acid/formic acid: COSMO-RS screening and ternary LLE experimental data. Fluid Phase Equilibria, 561, Article 113518. https://doi.org/10.1016/j.fluid.2022.113518

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title = "[Tf2N]-based ionic liquids for the selective liquid-liquid extraction of levulinic acid/formic acid: COSMO-RS screening and ternary LLE experimental data",

abstract = "The separation of Levulinic (LA) acid and Formic acid (FA) from aqueous streams represents an important and challenging separation in biorefineries, where ionic liquids (ILs) provide a sustainable environment for liquid-liquid extractions of these acids. In this work, a COSMO-RS screening of bis (trifluoromethylsulfonil)imide [Tf2N]− based IL was first conducted and then followed by experimental validation to search for the most suitable cation for this separation. After the screening, ternary liquid-liquid equilibrium experiments at 298.15K and the subsequent data correlation using the Non-Random Two Liquid model (NRTL) were performed for future industrial implementation. Results indicated that the phosphonium cations, especially the trihexylthetradecyl phosphonium cation [P66614]+, produced the highest selectivity rates among all the experimentally measured ILs.",

keywords = "Building block molecules, COSMO-RS screening, Ionic liquids, Liquid-liquid extractions",

author = "Claudio Araya-L{\'o}pez and Javier Contreras and Gast{\'o}n Merlet and Ren{\'e} Cabezas and Felipe Olea and Eduardo Villarroel and Ricardo Salazar and Julio Romero and Esteban Quijada-Maldonado",

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Araya-López, C, Contreras, J, Merlet, G, Cabezas, R, Olea, F, Villarroel, E, Salazar, R, Romero, J & Quijada-Maldonado, E 2022, '[Tf2N]-based ionic liquids for the selective liquid-liquid extraction of levulinic acid/formic acid: COSMO-RS screening and ternary LLE experimental data', Fluid Phase Equilibria, vol. 561, 113518. https://doi.org/10.1016/j.fluid.2022.113518

TY - JOUR

T1 - [Tf2N]-based ionic liquids for the selective liquid-liquid extraction of levulinic acid/formic acid

T2 - COSMO-RS screening and ternary LLE experimental data

AU - Araya-López, Claudio

AU - Contreras, Javier

AU - Merlet, Gastón

AU - Cabezas, René

AU - Olea, Felipe

AU - Villarroel, Eduardo

AU - Salazar, Ricardo

AU - Romero, Julio

AU - Quijada-Maldonado, Esteban

PY - 2022/10

Y1 - 2022/10

N2 - The separation of Levulinic (LA) acid and Formic acid (FA) from aqueous streams represents an important and challenging separation in biorefineries, where ionic liquids (ILs) provide a sustainable environment for liquid-liquid extractions of these acids. In this work, a COSMO-RS screening of bis (trifluoromethylsulfonil)imide [Tf2N]− based IL was first conducted and then followed by experimental validation to search for the most suitable cation for this separation. After the screening, ternary liquid-liquid equilibrium experiments at 298.15K and the subsequent data correlation using the Non-Random Two Liquid model (NRTL) were performed for future industrial implementation. Results indicated that the phosphonium cations, especially the trihexylthetradecyl phosphonium cation [P66614]+, produced the highest selectivity rates among all the experimentally measured ILs.

AB - The separation of Levulinic (LA) acid and Formic acid (FA) from aqueous streams represents an important and challenging separation in biorefineries, where ionic liquids (ILs) provide a sustainable environment for liquid-liquid extractions of these acids. In this work, a COSMO-RS screening of bis (trifluoromethylsulfonil)imide [Tf2N]− based IL was first conducted and then followed by experimental validation to search for the most suitable cation for this separation. After the screening, ternary liquid-liquid equilibrium experiments at 298.15K and the subsequent data correlation using the Non-Random Two Liquid model (NRTL) were performed for future industrial implementation. Results indicated that the phosphonium cations, especially the trihexylthetradecyl phosphonium cation [P66614]+, produced the highest selectivity rates among all the experimentally measured ILs.

KW - Building block molecules

KW - COSMO-RS screening

KW - Ionic liquids

KW - Liquid-liquid extractions

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DO - 10.1016/j.fluid.2022.113518

M3 - Article

AN - SCOPUS:85132328744

SN - 0378-3812

VL - 561

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

M1 - 113518

ER -

[Tf2N]-based ionic liquids for the selective liquid-liquid extraction of levulinic acid/formic acid: COSMO-RS screening and ternary LLE experimental data

Abstract

Keywords

UN SDGs

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