Activity-based models to predict kinetics of levulinic acid esterification

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dc.contributor.authorKlinksiek, Marcel
dc.contributor.authorBaco, Sindi
dc.contributor.authorLeveneur, Sébastien
dc.contributor.authorLegros, Julien
dc.contributor.authorHeld, Christoph
dc.date.accessioned2024-01-04T14:47:03Z
dc.date.available2024-01-04T14:47:03Z
dc.date.issued2022-10-20
dc.description.abstractThe solvent is of prime importance in biomass conversion as it influences dissolution, reaction kinetics, catalyst activity and thermodynamic equilibrium of the reaction system. So far, activity-based models were developed to predict kinetics and equilibria, but the influence of the catalyst on kinetics has not been succesfully predicted by thermodynamic models. In this work, the thermodynamic model ePC-SAFT advanced was used to predict the activities of the reactants and of the catalyst at various conditions (temperature, reactant concentrations, γ-valerolactone GVL cosolvent addition, catalyst concentration) for the homogeneously acid-catalyzed esterification of levulinic acid (LA) with ethanol. Different kinetic models were applied, and it was found that the catalyst influence on kinetics could be predicted correctly by simultaneously solving the dissociation equilibrium of H2SO4 catalyst along the reaction coordinate and by relating reaction kinetics to proton activity. ePC-SAFT advanced model parameters were only fitted to reaction-independent phase equilibrium data. The key reaction properties were determined by applying ePC-SAFT advanced to one experimental kinetic curve for a set of temperatures, yielding the reaction enthalpy at standard state urn:x-wiley:14394235:media:cphc202200729:cphc202200729-math-0001 , activation energy urn:x-wiley:14394235:media:cphc202200729:cphc202200729-math-0002 and the intrinsic reaction rate constant k=0.011 s−1 at 323 K, which is independent of catalyst concentration. The new procedure allowed an a-priori identification of the effects of catalyst, solvent and reactant concentration on LA esterification.en
dc.identifier.urihttp://hdl.handle.net/2003/42261
dc.identifier.urihttp://dx.doi.org/10.17877/DE290R-24098
dc.language.isoende
dc.relation.ispartofseriesChemPhysChem;24(4)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/de
dc.subjectCatalyst effecten
dc.subjectePC-SAFT advanceden
dc.subjectGVLen
dc.subjectProton activityen
dc.subjectSolvent effecten
dc.subjectThermodynamicsen
dc.subject.ddc660
dc.titleActivity-based models to predict kinetics of levulinic acid esterificationen
dc.typeTextde
dc.type.publicationtypeResearchArticlede
dcterms.accessRightsopen access
eldorado.secondarypublicationtruede
eldorado.secondarypublication.primarycitationM. Klinksiek, S. Baco, S. Leveneur, J. Legros, C. Held, ChemPhysChem 2023, 24, e202200729.de
eldorado.secondarypublication.primaryidentifierDOI https://doi.org/10.1002/cphc.202200729de

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