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Adsorption of diclofenac on mesoporous activated carbons: physical and chemical activation, modeling with genetic programming and molecular dynamic simulation

2021Journal article Restricted access
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dc.contributor.authorMirzaee, Seyyed Abbas
dc.contributor.authorBayati, Behruz
dc.contributor.authorValizadeh, Mohammad Reza
dc.contributor.authorGomes, Helder
dc.contributor.authorNoorimotlagh, Zahra
dc.date.accessioned2021-03-16T15:56:20Z
dc.date.available2021-03-16T15:56:20Z
dc.date.issued2021
dc.description.abstractThis work aims at the preparation of AC from chemical activation (H3PO4, KOH, and HCl)and physical activation (thermal treatment under N2atmosphere at 500 and 700◦C) of Astra-galus Mongholicus (AM) (a low-cost bio-adsorbent and agro-industrial waste), used as carbonprecursor. The obtained materials were further applied in the adsorption of diclofenac(DCF) from water/wastewater. The physicochemical properties of the as-prepared ACs andcommercial activated carbons (CAC) were evaluated by SEM, XRD, FT-IR, and BET analyses,revealing the high surface area and mesoporous proportion of AC when compared to CAC. Adsorption results showed that the efficiency of AC-700◦C (774 m2g−1) for DCF removal(92.29%) was greater than that of AC-500◦C (648 m2g−1, 83.5%), AC-H3PO4(596 m2g−1, 80.8%),AC-KOH (450 m2g−1, 59.3%), AC-HCl (156 m2g−1, 29.8%) and CAC (455 m2g−1, 67.8%). The opti-mization of effective parameters in adsorption was examined at a laboratory-scale using theselected AC-700◦C. The Langmuir isotherm and the pseudo-second-order model fitted wellthe experimental data. The regeneration efficiency was maintained at 96% (DI-water) and97% (heating) after three cycles. Besides, genetic programming (GP) and molecular dynam-ics (MD) simulations were applied to predict the adsorption behavior of DCF from aqueousphase as well as in the ACs structure. It was found that the adsorption mechanisms involvedwere electrostatic interaction, cation–pi interaction, and pi–pi electron interaction.pt_PT
dc.description.sponsorshipThis research project was submitted to Ilam University of Medical Sciences, Ilam, Iran (Grant No.: 99R001/25). The authorswould like to thank Ahvaz Jundishapur University of Medical Sciences, Ahvaz, Iran.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationDíaz de Tuesta, Jose Luis; Saviotti, Marcus C.; Roman, Fernanda Fontana; Pantuzza, Gabriel F.; Sartori, Hiram J.F.; Shinibekova, Assem; Kalmakhanova, Marzhan S.; Massalimova, Bakytgul K.; Pietrobelli, Juliana; Lenzi, Giane G.; Gomes, Helder (2021). Assisted hydrothermal carbonization of agroindustrial byproducts as effective step in the production of activated carbon catalysts for wet peroxide oxidation of micro-pollutants. Journal of Environmental Chemical Engineering. ISSN 2213-3437. 9:1, p. 1-10pt_PT
dc.identifier.doi10.1016/j.cherd.2020.12.025pt_PT
dc.identifier.issn0263-8762
dc.identifier.urihttp://hdl.handle.net/10198/23482
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/pt_PT
dc.subjectActivated carbonpt_PT
dc.subjectDiclofenacpt_PT
dc.subjectChemical activationpt_PT
dc.subjectPhysical activationpt_PT
dc.subjectModeling with genetic programmingpt_PT
dc.subjectMolecular simulationpt_PT
dc.titleAdsorption of diclofenac on mesoporous activated carbons: physical and chemical activation, modeling with genetic programming and molecular dynamic simulationpt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage128pt_PT
oaire.citation.startPage116pt_PT
oaire.citation.titleChemical Engineering Research and Designpt_PT
oaire.citation.volume167pt_PT
person.familyNameGomes
person.givenNameHelder
person.identifier.ciencia-id6218-1E19-13EE
person.identifier.orcid0000-0001-6898-2408
rcaap.rightsrestrictedAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication0eb96337-224a-4339-9918-334436fbbb99
relation.isAuthorOfPublication.latestForDiscovery0eb96337-224a-4339-9918-334436fbbb99

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