Methoxyphenols extraction from hydrodeoxygenation aliphatic-model phases: An in-silico and experimental study

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dc.article.number127869
dc.catalogadoryvc
dc.contributor.authorOrmazabal Latorre, Sebastián
dc.contributor.authorArroyo Avirama, Andrés Felipe
dc.contributor.authorCanales Muñoz, Roberto
dc.date.accessioned2025-06-19T23:05:22Z
dc.date.available2025-06-19T23:05:22Z
dc.date.issued2025
dc.description.abstractThe catalytic hydrogenation of bio-oil is a promising approach for utilizing lignocellulosic residues and achieving carbon-neutral goals by 2050. Hydrodeoxygenation is commonly used as an upgrading method to convert oxygenated into aliphatic or aromatic compounds for fuel applications. However, catalyst deactivation is one of the main issues associated with this technology due to the presence of some methoxyphenols. This study employs an in-silico approach using the COSMO-RS model and the CHEM21 guide to select solvents for extracting methoxyphenols from a hydrodeoxygenation aliphatic model. Around 2000 solvents were evaluated and narrowed down to 52 candidates, with ethylene glycol and 1,3-propanediol selected for experimental validation. Binary, ternary, and multicomponent LLE systems were studied at 313.15 K and 101.3 kPa, focusing on distribution ratios (Di). Experimental results showed a broad immiscibility region in ethylene glycol or 1,3-propanediol + hexane or methylcyclohexane systems, which COSMO-RS predicted accurately. For ternary systems, the values of Di followed the trend: Dcresol > Dguaiacol > Disoeugenol ≈ Deugenol, with the highest Di of 54.6 for the extraction of o-cresol using 1,3-propanediol. COSMO-RS predictions showed root-mean-square error (RMSE) values between 0.05 and 0.50 log units, aligning with literature reports. In multicomponent systems, no clear trend in Di was observed, with a maximum Di of 21.1 for o-cresol extraction using 1,3-propanediol. Global RMSE values were 0.411–0.415 log units, slightly higher than those for ternary systems but still consistent with the literature. These results demonstrate COSMO-RS's potential for predicting methoxyphenols extraction from aliphatic phases.
dc.description.funderANID/Doctorado Beca Nacional/2020-21201350; ANID/Doctorado Beca Nacional 2019-2119017; ANID/Millennium Science Initiative Program NCN2021-090
dc.format.extent10 páginas
dc.fuente.origenScopus
dc.identifier.doi10.1016/j.molliq.2025.127869
dc.identifier.issn0167-7322
dc.identifier.scopusidScopus_ID:105007526154
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2025.127869
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/104731
dc.information.autorucEscuela de Ingeniería; Ormazabal Latorre, Sebastián; S/I; 1139701
dc.information.autorucEscuela de Ingeniería; Arroyo Avirama, Andrés Felipe; 0009-0006-8908-6227; 1092613
dc.information.autorucEscuela de Ingeniería; Canales Muñoz, Roberto; 0000-0002-2535-6527; 1039369
dc.language.isoen
dc.nota.accesocontenido completo
dc.publisherElsevier B.V.
dc.revistaJournal of Molecular Liquids
dc.rightsacceso restringido
dc.subjectCHEM21 guide
dc.subjectCOSMO-RS
dc.subjectLiquid-liquid extraction
dc.subjectMulticomponent systems
dc.subject.ddc620
dc.subject.deweyIngenieríaes_ES
dc.titleMethoxyphenols extraction from hydrodeoxygenation aliphatic-model phases: An in-silico and experimental study
dc.typeartículo
dc.volumen433
sipa.codpersvinculados1139701
sipa.codpersvinculados1092613
sipa.codpersvinculados1039369
sipa.trazabilidadScopus;2025-06-15
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