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.authoridSantos, Dheiver/0000-0003-1816-2051
dc.authoridSantos, Dheiver/0000-0002-8599-9436
dc.authoridDatta, Dipaloy/0000-0002-2048-9064
dc.contributor.authorUslu, Hasan
dc.contributor.authorDatta, Dipaloy
dc.contributor.authorSantos, Dheiver
dc.contributor.authorBamufleh, Hisham S.
dc.contributor.authorBayat, Cuma
dc.date.accessioned2025-03-26T17:35:00Z
dc.date.available2025-03-26T17:35:00Z
dc.date.issued2016
dc.departmentİstanbul Esenyurt Üniversitesi
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.
dc.identifier.doi10.1016/j.cej.2016.04.080
dc.identifier.endpage352
dc.identifier.issn1385-8947
dc.identifier.issn1873-3212
dc.identifier.scopus2-s2.0-84967215054
dc.identifier.scopusqualityQ1
dc.identifier.startpage342
dc.identifier.urihttps://doi.org/10.1016/j.cej.2016.04.080
dc.identifier.urihttps://hdl.handle.net/20.500.14704/1000
dc.identifier.volume299
dc.identifier.wosWOS:000377832500040
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Sa
dc.relation.ispartofChemical Engineering Journal
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250326
dc.subjectPicric acid; Extraction; Equilibrium; Kinetics; Thermodynamics; Molecular modeling
dc.titleSeparation of 2,4,6-trinitrophenol from aqueous solution by liquid-liquid extraction method: Equilibrium, kinetics, thermodynamics and molecular dynamic simulation
dc.typeArticle

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