Separation of 2,4,6-trinitrophenol from aqueous solution by liquid-liquid extraction method: Equilibrium, kinetics, thermodynamics and molecular dynamic simulation

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dc.contributor.authorUslu, Hasan
dc.contributor.authorDatta, Dipaloy
dc.contributor.authorSantos, Dheiver
dc.contributor.authorBamufleh, Hisham S.
dc.contributor.authorBayat, Cuma
dc.date.accessioned2024-03-13T10:30:57Z
dc.date.available2024-03-13T10:30:57Z
dc.date.issued2016
dc.departmentİstanbul Beykent Üniversitesien_US
dc.description.abstractIn this paper, the equilibrium and kinetic studies on the extraction of 2,4,6-trinitrophenol (picric acid) (0.021-0.061 kmol m(-3)) using Amberlite LA2, a secondary amine (ALA2: 0.118-0.588 kmol m(-3)) dissolved in a polar active solvent, methyl-iso-butyl ketone (MIBK) are performed. Also, the temperature effect (293.2 +/- 1 K, 303.2 +/- 1 K and 313.2 +/- 1 K) on the extraction mechanism and efficiency is evaluated. Thermodynamic parameters like the change in entropy and enthalpy are determined. From the values of loading ratio (Z < 0.5), it is inferred that the amine molecule form 1:1 complex with the acid molecule in the organic phase. The mass transfer coefficient (k(L), = 3.1 x 10(-5) m s(-1)) of picric acid in MIBK is determined. The Hatta number is calculated, and observed to vary in the range of 0.0032-0.0054, indicating that there is a very slow chemical reaction taking place between the acid and the amine molecule in the bulk of the organic phase. The reaction order is estimated to be 0.9 w.r.t picric acid, and 0.6 w.r.t ALA2 with rate constants of 14.95 x 10(-6) (kmol m(-3))(-0.5) s(-1), and 8.94 x 10(-7) (kmol m(-3))(-0.5) s(-1), for forward and backward reaction, respectively. Kinetic and potential energies of components during reactive extraction have been determined by molecular dynamic modeling. (C) 2016 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.cej.2016.04.080
dc.identifier.endpage352en_US
dc.identifier.issn1385-8947
dc.identifier.issn1873-3212
dc.identifier.scopus2-s2.0-84967215054en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage342en_US
dc.identifier.urihttps://doi.org/10.1016/j.cej.2016.04.080
dc.identifier.urihttps://hdl.handle.net/20.500.12662/3626
dc.identifier.volume299en_US
dc.identifier.wosWOS:000377832500040en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.ispartofChemical Engineering Journalen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectPicric aciden_US
dc.subjectExtractionen_US
dc.subjectEquilibriumen_US
dc.subjectKineticsen_US
dc.subjectThermodynamicsen_US
dc.subjectMolecular modelingen_US
dc.titleSeparation of 2,4,6-trinitrophenol from aqueous solution by liquid-liquid extraction method: Equilibrium, kinetics, thermodynamics and molecular dynamic simulationen_US
dc.typeArticleen_US

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