Exploring the adsorption of five emerging pollutants on activated carbon: A theoretical approach

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datacite.alternateIdentifier.citationJournal of Environmental Chemical Engineering, 12 (3), 2024
datacite.alternateIdentifier.doi10.1016/j.jece.2024.112911
datacite.alternateIdentifier.issn2213-3437
datacite.creatorGonzález, Lisdelys
datacite.creatorYañez, Osvaldo
datacite.creatorMena-Ulecia, Karel
datacite.creatorHidalgo-Rosa, Yoan
datacite.creatorGarcía-Carmona, Ximena
datacite.creatorUlloa-Tesser, Claudia A.
datacite.date2024
datacite.rightsRegistro bibliográfico
datacite.subjectActivated Carbon
datacite.subjectContaminants Of Emerging Concern
datacite.subjectDft Studies
datacite.subjectAdsorption
datacite.subjectAmides
datacite.subjectBinding Energy
datacite.subjectBinding Sites
datacite.subjectComputation Theory
datacite.subjectComputational Chemistry
datacite.subjectDensity Functional Theory
datacite.subjectDesign For Testability
datacite.subjectFree Energy
datacite.subjectGibbs Free Energy
datacite.subjectHydrogen Bonds
datacite.subjectHydrophobicity
datacite.subjectMolecular Dynamics
datacite.subjectThermoanalysis
datacite.subjectVan Der Waals Forces
datacite.subjectCarbamazepine
datacite.subjectCarbon A
datacite.subjectContaminants Of Emerging Concerns
datacite.subjectDft Study
datacite.subjectEmerging Pollutants
datacite.subjectEnvironmental Health
datacite.subjectMolecular Potential
datacite.subjectSulfamethoxazole
datacite.subjectTheoretical Approach
datacite.subjectWater System
datacite.subjectActivated Carbon
datacite.titleExploring the adsorption of five emerging pollutants on activated carbon: A theoretical approach
dc.contributor.authorMENA ULECIA, KAREL
dc.date.accessioned2025-10-06T14:21:57Z
dc.date.available2025-10-06T14:21:57Z
dc.description.abstractThe identification and management of contaminants of emerging concern (CECs) in water systems is crucial for protecting public and environmental health. This paper reports a theoretical approach to studying the adsorption of five CECs: Atrazine (ATZ), Caffeine (CAF), Carbamazepine (CBZ), Sulfamethoxazole (SMX), and Ibuprofen (IBU) - onto Activated Carbon (AC). A set of computational methods, including electrostatic molecular potential maps, conceptual density functional theory, Fukui functions, thermodynamic analysis, and tight-binding molecular dynamics simulations, were employed to analyze the electronic/energetic interactions and mechanisms involved in the adsorption of CECs on AC. The theoretical methodology offered valuable predictions on reactivity sites, stability, and binding mechanisms. Results showed that adsorption primarily occurred through non-covalent interactions like ?-? electron donor-acceptor interactions, van der Waals forces, and hydrophobic interactions. Thermodynamic properties suggested the adsorption process was spontaneous and exothermic. However, for the AC/SMX system, the Gibbs free energy reveals that adsorption may be unfavorably compared to the other study systems. Molecular dynamics simulations validated the kinetic stability in the following order CAF (0.13 Å)>CBZ (0.23 Å)>ATZ (0.75 Å)> IBU (1.28 Å)>SMX (1.54 Å). This exploratory theoretical study provides a deep understanding of the interactions between AC and five CECs, aiding in the rational design and optimization of AC-based treatment systems for environmental and industrial applications. © 2024 Elsevier B.V., All rights reserved.
dc.description.ia_keywordadsorption, interactions, cecs, theoretical, systems, five, molecular
dc.identifier.urihttps://repositoriodigital.uct.cl/handle/10925/6878
dc.language.isoen
dc.publisherElsevier BV
dc.relationinstname: ANID
dc.relationreponame: Repositorio Digital RI2.0
dc.rights.driverinfo:eu-repo/semantics/openAccess
dc.sourceJournal of Environmental Chemical Engineering
dc.subject.ia_odsODS 3: Salud y bienestar
dc.subject.ia_oecd1nCiencias Naturales
dc.subject.ia_oecd2nCiencias Biológicas
dc.subject.ia_oecd3nBiología General
dc.type.driverinfo:eu-repo/semantics/article
dc.type.driverhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.type.openaireinfo:eu-repo/semantics/publishedVersion
dspace.entity.typePublication
oaire.citationEdition2024
oaire.citationIssue3
oaire.citationTitleJournal of Environmental Chemical Engineering
oaire.citationVolume12
oaire.fundingReferenceANID FONDEF ID22I10006
oaire.fundingReferenceANID FONDAP 1523A0006
oaire.fundingReferenceNIDS
oaire.fundingReferenceANID FONDECYT POSTDOCTORADO 3230141
oaire.fundingReferenceNLHPC ECM-02
oaire.licenseConditionCopyright © Elsevier Ltd, 2024
oaire.resourceTypeArtículo
oaire.resourceType.enArticle
relation.isAuthorOfPublication7073b065-ad61-4799-9cbf-45500a019334
relation.isAuthorOfPublication.latestForDiscovery7073b065-ad61-4799-9cbf-45500a019334
uct.catalogadorjvu
uct.comunidadRecursos Naturalesen_US
uct.departamentoDepartamento de Ciencias Biológicas y Químicas
uct.facultadFacultad de Recursos Naturales
uct.indizacionScience Citation Index Expanded - SCIE
uct.indizacionScopus
uct.indizacionEi Compendex
uct.indizacionChemical Abstracts Service (CAS)
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