Unveiling Molecular Features Controlling the Solubility of Hydrofluorocarbons in Fluorine-Based Eutectic Solvents

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dc.catalogadorgjm
dc.contributor.authorGonzález-Barramuño, Bastián
dc.contributor.authorCea-Klapp, Esteban
dc.contributor.authorGajardo Parra, Nicolás Felipe
dc.contributor.authorCanales Muñoz, Roberto
dc.contributor.authorQuinteros-Lama, Héctor
dc.contributor.authorGarrido, José Matías
dc.date.accessioned2025-11-21T12:59:34Z
dc.date.available2025-11-21T12:59:34Z
dc.date.issued2025
dc.description.abstractThis work investigates the solubility and solvation mechanisms of fluorinated refrigerant gases in fluorine-based deep eutectic solvents (FESs) using COSMO-RS and molecular dynamics simulations. Three FESs based on perfluoropentanoic acid (PFPA) as a hydrogen bond donor were evaluated to understand how ionic and molecular hydrogen-bond acceptors influence the absorption of HFCs (R125, R134a, and R32). The molecular models were validated through computed densities and activity-coefficient-based thermodynamics, confirming their liquid behavior. Structural and energetic analyses, including distribution functions and free-energy perturbation, show that the solubility is driven by synergistic fluorinated dispersion interactions, ionic polarization, and PFPA self-association. These specific interactions between PFPA fluorinated domains and ionic species define the eutectic network and govern HFC uptake, providing a rational basis for designing advanced fluorinated solvents for refrigerant recovery in a circular economy context.
dc.format.extent13 páginas
dc.fuente.origenORCID
dc.identifier.doi10.1021/acs.iecr.5c02890
dc.identifier.urihttps://doi.org/10.1021/acs.iecr.5c02890
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/107074
dc.information.autorucEscuela de Ingeniería; Gajardo Parra, Nicolás Felipe; S/I; 217201
dc.information.autorucEscuela de Ingeniería; Canales Muñoz, Roberto; 0000-0002-2535-6527; 1039369
dc.issue.numero46
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final22412
dc.pagina.inicio22400
dc.revistaIndustrial & Engineering Chemistry Research
dc.rightsacceso restringido
dc.subjectAnions
dc.subjectLiquids
dc.subjectOrganic compounds
dc.subjectSolubility
dc.subjectSolvents
dc.subject.ddc510
dc.subject.deweyMatemática física y químicaes_ES
dc.subject.ods12 Responsible consuption and production
dc.subject.odspa12 Producción y consumo responsable
dc.titleUnveiling Molecular Features Controlling the Solubility of Hydrofluorocarbons in Fluorine-Based Eutectic Solvents
dc.typeartículo
dc.volumen64
sipa.codpersvinculados217201
sipa.codpersvinculados1039369
sipa.trazabilidadORCID;2025-11-17
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