A Configurational Approach to Model Triglyceride Pure Component Properties

dc.contributor.authorSeilert, Julia
dc.contributor.authorFlöter, Eckhard
dc.date.accessioned2022-03-31T08:36:15Z
dc.date.available2022-03-31T08:36:15Z
dc.date.issued2021-06-24
dc.date.updated2022-03-21T07:06:03Z
dc.description.abstractIn this contribution, a new model to predict the thermodynamic properties, namely enthalpy of fusion (ΔHf) and melting temperature (Tm), of pure triglycerides (TAGs) is presented. Different contributions to these properties could be expressed by means of repetitive structural attributes deduced from molecular structures. Carefully formulated configurational and geometrical simplifications enabled to attribute physical meaning to most of the parameters. Overall, the number of adjustable parameters is successfully minimized to less than half compared to the well‐known model proposed by Wesdorp in “Liquid‐multiple solid phase equilibria in fats: theory and experiments” (1990). Comparing both models revealed that the new model surpasses the reference model considering desirable prediction quality, thermodynamical consistency, and the number of adjustable parameters. Practical application: The successful description of the phase behavior of TAG mixtures is crucial to understand complex phenomena in fat‐based products. This objective is based on reliable predictions of pure component properties and non‐ideal mixing in liquid‐ and solid‐phases. The newly formulated model gives reliable descriptions of experimental data and predictions of unknown data of TAGs — both thermodynamically consistent. Those are of benefit as prerequisite for any meaningful effort to predict the solid‐liquid phase behavior of TAG mixtures as well as crystallization kinetics.en
dc.identifier.eissn1438-9312
dc.identifier.issn1438-7697
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/16626
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-15403
dc.language.isoenen
dc.rightsThis is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
dc.rights
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en
dc.subject.ddc660 Chemische Verfahrenstechnikde
dc.subject.othercrystal structureen
dc.subject.otherenthalpy of fusionen
dc.subject.othergroup contributionen
dc.subject.othermathematical modelingen
dc.subject.othermelting temperatureen
dc.subject.othertriglyceride propertiesen
dc.titleA Configurational Approach to Model Triglyceride Pure Component Propertiesen
dc.typeArticleen
dc.type.versionpublishedVersionen
dcterms.bibliographicCitation.articlenumber2100010en
dcterms.bibliographicCitation.doi10.1002/ejlt.202100010en
dcterms.bibliographicCitation.issue10en
dcterms.bibliographicCitation.journaltitleEuropean Journal of Lipid Science and Technologyen
dcterms.bibliographicCitation.originalpublishernameWileyen
dcterms.bibliographicCitation.originalpublisherplaceNew York, NYen
dcterms.bibliographicCitation.volume123en
tub.accessrights.dnbfreeen
tub.affiliationFak. 3 Prozesswissenschaften>Inst. Lebensmitteltechnologie und Lebensmittelchemie>FG Lebensmittelverfahrenstechnikde
tub.affiliation.facultyFak. 3 Prozesswissenschaftende
tub.affiliation.groupFG Lebensmittelverfahrenstechnikde
tub.affiliation.instituteInst. Lebensmitteltechnologie und Lebensmittelchemiede
tub.publisher.universityorinstitutionTechnische Universität Berlinen
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