Separation of furfuryl alcohol from water using hydrophobic deep eutectic solvents

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dc.article.number122232
dc.catalogadorgjm
dc.contributor.authorCea Klapp, Esteban
dc.contributor.authorArroyo Avirama, Andrés Felipe
dc.contributor.authorOrmazábal Latorre, Sebastián Alejandro
dc.contributor.authorGajardo Parra, Nicolás F.
dc.contributor.authorPazo Carballo, César Alexander
dc.contributor.authorQuinteros Lama, Héctor
dc.contributor.authorMarzialetti, Teresita
dc.contributor.authorHeld, Christoph
dc.contributor.authorCanales Muñoz, Roberto
dc.contributor.authorGarrido, José Matías
dc.date.accessioned2023-06-19T18:24:36Z
dc.date.available2023-06-19T18:24:36Z
dc.date.issued2023
dc.description.abstractFurfuryl alcohol (FA) is an important organic chemical feedstock that must be separated from water to upgrade it into high-value-added products. Since FA forms an azeotrope with water, liquid-liquid extraction is a suitable option for separating both compounds. This work evaluates the separation of FA from water using hydrophobic deep eutectic solvents (DES). Three DES were prepared using menthol, thymol, and octanoic acid by combining them in molar ratio as follows: thymol + octanoic acid (1:2), menthol + octanoic acid (1:2), and thymol + menthol (1:1). Experimental liquid-liquid equilibria (LLE) of ternary systems water + FA + DES measured at 313.15 K and 101.13 kPa were used to determine the distribution coefficient and selectivity values for FA when using each DES. The experimental results were compared with molecular dynamics (MD) using Martini 3 force field and modeled using Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) without any adjustable binary parameters. According to the results, selectivities and distribution coefficients using hydrophobic DES have comparable values to traditional volatile organic compounds (VOCs) used to separate FA from water. In general, DES shows better distribution coefficients compared with typical organic solvents. According to the results, a good alternative would be menthol + octanoic acid (1:2) or thymol + menthol (1:1) to replace typical VOCs. MD and PC-SAFT provide accurate estimations for ternary LLE in the range of examined thermodynamic conditions, which confirms the predictive consistency of both approaches. Microscopic properties computed with MD simulations evidence a surface activity or absolute adsorption of FA in the interfacial region, which is correlated with favorable distribution coefficients and selectivities.
dc.fechaingreso.objetodigital2023-06-19
dc.format.extent9 páginas
dc.fuente.origenORCID
dc.identifier.doi10.1016/j.molliq.2023.122232
dc.identifier.eissn1873-3166
dc.identifier.issn0167-7322
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2023.122232
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/73504
dc.information.autorucEscuela de Ingeniería; Arroyo Avirama, Andrés Felipe; S/I; 1092613
dc.information.autorucEscuela de Ingeniería; Ormazábal Latorre, Sebastián Alejandro; S/I; 1139701
dc.information.autorucEscuela de Química; Pazo Carballo, César Alexander; 0000-0002-0952-7672; 1092672
dc.information.autorucEscuela de Ingeniería; Canales Muñoz, Roberto; 0000-0002-2535-6527; 1039369
dc.language.isoen
dc.nota.accesoContenido parcial
dc.revistaJournal of Molecular Liquids
dc.rightsacceso restringido
dc.subjectFurfuryl alcohol
dc.subjectLiquid-liquid extraction
dc.subjectHydrophobic deep eutectic solvents
dc.subjectPC-SAFT
dc.subjectMartini 3
dc.titleSeparation of furfuryl alcohol from water using hydrophobic deep eutectic solvents
dc.typeartículo
dc.volumen384
sipa.codpersvinculados1092613
sipa.codpersvinculados1139701
sipa.codpersvinculados1092672
sipa.codpersvinculados1039369
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