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Authordc.contributor.authorGamboa Carballo, Juan 
Authordc.contributor.authorMelchor Rodríguez, Kenia 
Authordc.contributor.authorHernández Valdés, Daniel 
Authordc.contributor.authorEnríquez Victorero, Carlos 
Authordc.contributor.authorMontero Alejo, Ana Lilian 
Authordc.contributor.authorGaspard, Sarra 
Authordc.contributor.authorJáuregui Haza, Ulises 
Admission datedc.date.accessioned2016-10-07T15:06:27Z
Available datedc.date.available2016-10-07T15:06:27Z
Publication datedc.date.issued2016
Cita de ítemdc.identifier.citationJournal of Molecular Graphics and Modelling 65 (2016) 83–93es_ES
Identifierdc.identifier.other10.1016/j.jmgm.2016.02.008
Identifierdc.identifier.urihttps://repositorio.uchile.cl/handle/2250/140689
Abstractdc.description.abstractActivated carbons (ACs) are widely used in the purification of drinking water without almost any knowledge about the adsorption mechanisms of the persistent organic pollutants. Chlordecone (CLD, Kepone) is an organochiorinated synthetic compound that has been used mainly as agricultural insecticide. CLD has been identified and listed as a persistent organic pollutant by the Stockholm Convention. The selection of the best suited AC for this type of contaminants is mainly an empirical and costly process. A theoretical study of the influence of AC surface groups (SGs) on CLD adsorption is done in order to help understanding the process. This may provide a first selection criteria for the preparation of AC with suitable surface properties. A model of AC consisting of a seven membered ring graphene sheet (coronene) with a functional group on the edge was used to evaluate the influence of the SGs over the adsorption. Multiple Minima Hypersurface methodology (MMH) coupled with PM7 semiempirical Hamiltonian was employed in order to study the interactions of the chlordecone with SGs (hydroxyl and carboxyl) at acidic and neutral pH and different hydration conditions. Selected structures were re-optimized using CAM-B3LYP to achieve a well-defined electron density to characterize the interactions by the Quantum Theory of Atoms in Molecules approach. The deprotonated form of surface carboxyl and hydroxyl groups of AC models show the strongest interactions, suggesting a chemical adsorption. An increase in carboxylic SGs content is proposed to enhance CLD adsorption onto AC at neutral pH conditions.es_ES
Patrocinadordc.description.sponsorshipproject EITEP-FSP-Cuba Campus France29937RD project TATARCOP-InSTEC, Havana, Cuba Cooperation Service of French Embassy in Cubaes_ES
Lenguagedc.language.isoenes_ES
Publisherdc.publisherElsevieres_ES
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile*
Link to Licensedc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/*
Sourcedc.sourceJournal of Molecular Graphics and Modellinges_ES
Keywordsdc.subjectChlordeconees_ES
Keywordsdc.subjectActivated carbones_ES
Keywordsdc.subjectSurface groupses_ES
Keywordsdc.subjectMMHes_ES
Keywordsdc.subjectDFTes_ES
Keywordsdc.subjectQTAIMes_ES
Títulodc.titleTheoretical study of chlordecone and surface groups interaction in an activated carbon model under acidic and neutral conditionses_ES
Document typedc.typeArtículo de revista
Catalogueruchile.catalogadorlajes_ES
Indexationuchile.indexArtículo de publicación ISIes_ES


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Attribution-NonCommercial-NoDerivs 3.0 Chile
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile