COSMO-RS-based solvent screening and experimental analysis for recovering added-value chemicals from the bio-oil aqueous phase

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dc.article.number133104
dc.catalogadoraba
dc.contributor.authorLorenzo Llanes, Junior
dc.contributor.authorPalomar, Jose
dc.contributor.authorEscalona, Nestor
dc.contributor.authorCanales, Roberto I.
dc.date.accessioned2025-05-29T22:59:29Z
dc.date.available2025-05-29T22:59:29Z
dc.date.issued2025
dc.description.abstractBio-oil's aqueous phase (BAP) has received particular interest for recovering value-added chemicals. To this end, liquid-liquid extraction (LLE) has proven its suitability for bio-oil fractionation and product recovery. The present work aimed to assess greener solvents (e.g., bio-based and terpene-based) for recovering acetic acid and acetol as model compounds of the BAP via physical and reactive LLE. A solvent screening (>2000 compounds) based on the distribution coefficient (K-d) of each solute in the solvent/water biphasic system estimated by COSMO-RS was used. Then, the solvents' environmental, safety, and human health impacts were assessed. The selected candidates were used to validate the COSMO-RS predictions through LLE measurements. In the reactive LLE, the selected extracting solvents were mixed with trioctylamine (TOA) or tributyl phosphate (TBP) used as the reactive extractants. Finally, the temperature and extractant fraction effects were assessed in terms of the K-d for the best diluent + extractant pairs. For acetic acid, 2-methyltetrahydrofuran (K-d = 1.8) outperformed the rest of the solvents during the physical extraction, whereas for acetol, 2-methyl-2-butanol (K-d = 0.44) was the solvent with the best performance. Moreover, attractive K-d values were obtained for acetic acid (K-d = 0.91) and acetol (K-d = 0.37) using 2-phenylethanol. In the reactive LLE, TOA-based extractants improved the acetic acid K-d up to 10 times compared to the physical extraction, with no improvement on acetol. For TBP-based extractants, no clear improvements were observed. Acetic acid selectivity was maximized at 293 K, and a TOA mass fraction between 40 and 50 % for all the diluents.
dc.format.extent17 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.seppur.2025.133104
dc.identifier.eissn1873-3794
dc.identifier.issn1383-5866
dc.identifier.scopusid2-s2.0-105003278898
dc.identifier.urihttps://doi.org/10.1016/j.seppur.2025.133104
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/104530
dc.identifier.wosidWOS:001480717400001
dc.information.autorucEscuela de Ingeniería; Lorenzo Llanes, Junior; 0000-0001-5177-2009; 1131996
dc.information.autorucEscuela de Ingeniería; Escalona, Nestor; 0000-0002-2628-4609; 1021533
dc.information.autorucEscuela de Ingeniería; Canales, Roberto I.; 0000-0002-2535-6527; 1039369
dc.language.isoen
dc.nota.accesocontenido parcial
dc.publisherELSEVIER
dc.revistaSEPARATION AND PURIFICATION TECHNOLOGY
dc.rightsacceso restringido
dc.subjectBio-oil
dc.subjectCOSMO-RS
dc.subjectLiquid-liquid extraction
dc.subjectReactive extraction
dc.subject.ddc620
dc.subject.deweyIngenieríaes_ES
dc.titleCOSMO-RS-based solvent screening and experimental analysis for recovering added-value chemicals from the bio-oil aqueous phase
dc.typeartículo
dc.volumen369
sipa.codpersvinculados1131996
sipa.codpersvinculados1021533
sipa.codpersvinculados1039369
sipa.trazabilidadWOS;2025-05-10
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