Experimental and computational (DFT) study of a binary system of triethanolamine and ethanol at temperatures from 293.15 to 323.15 K under 101.3 kPa

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dc.authorid0000-0003-3947-5698
dc.contributor.authorMuzhaqi, Evis
dc.contributor.authorKavakli, Aycan Altun
dc.contributor.authorSara, Osman Nuri
dc.contributor.authorFellah, M. Ferdi
dc.date.accessioned2026-02-08T15:15:20Z
dc.date.available2026-02-08T15:15:20Z
dc.date.issued2025
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractIn this study, the density and viscosity of binary mixtures of triethanolamine (TEA) and ethanol were measured over the entire composition range at temperatures of 293.15 and 323.15 K under a pressure of 101.3 kPa. Correlations were obtained expressing density and viscosity values as a function of temperature. Excess molar volume (VE) and viscosity deviation (Delta eta) were calculated from the measured values. These properties were further fitted to the Redlich-Kister polynomial equation. Thermodynamic parameters such as partial molar volumes, apparent molar volumes, coefficients of thermal expansion, and excess Gibbs free energy of activation for viscous flow were also determined. Moreover, activation enthalpy and entropy values for viscous flow were evaluated. The experimental results and the Density Functional Theory (DFT) calculations were used to discuss the molecular interactions for binary mixtures of TEA and ethanol. Negative values of VE and Delta eta were observed across all studied temperatures and compositions, indicating strong specific interactions between TEA and ethanol molecules. There is a distinct difference in the temperature dependence of VE and Delta eta. As the temperature increases, the VE values become increasingly negative, while the Delta eta values decrease. Both experimental results and Density Functional Theory (DFT) calculations confirm the presence of intermolecular hydrogen bonding in the binary mixtures. Furthermore, FTIR spectroscopy suggests the possible presence of intermolecular interactions between the components.
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK)
dc.description.sponsorshipThe numerical calculations reported in this paper were partly performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) . This work was supported by Scientific and Technological Research Council of Turkey (TUBITAK) .
dc.identifier.doi10.1016/j.jct.2025.107560
dc.identifier.issn0021-9614
dc.identifier.issn1096-3626
dc.identifier.scopus2-s2.0-105012731570
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.jct.2025.107560
dc.identifier.urihttps://hdl.handle.net/20.500.12885/5721
dc.identifier.volume211
dc.identifier.wosWOS:001554794900001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherAcademic Press Ltd- Elsevier Science Ltd
dc.relation.ispartofJournal of Chemical Thermodynamics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzWOS_KA_20260207
dc.subjectDensity
dc.subjectViscosity
dc.subjectBinary mixtures
dc.subjectTriethanolamine
dc.subjectEthanol
dc.subjectDensity functional theory (DFT)
dc.titleExperimental and computational (DFT) study of a binary system of triethanolamine and ethanol at temperatures from 293.15 to 323.15 K under 101.3 kPa
dc.typeArticle

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