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dc.contributorMDPIes
dc.contributor.authorAvila Salas, Fabian [Chile. Universidad Mayor. Facultad de Ciencias. Centro de Nanotecnología Aplicada]
dc.contributor.authorMarican, Adolfo [Chile. Universidad de Talca. Instituto de Química de Recursos Naturales]
dc.contributor.authorVillaseñor, Jorge [Chile. Universidad de Talca. Instituto de Química de Recursos Naturales]
dc.contributor.authorArenas Salinas, Mauricio [Chile. Universidad de Talca. Facultad de Ingeniería. Centro de Bioinformática y Simulación Molecular]
dc.contributor.authorCaballero, Julio [Chile. Universidad de Talca. Facultad de Ingeniería. Centro de Bioinformática y Simulación Molecular]
dc.contributor.authorDuran Lara, Esteban F. [Chile. Universidad de Talca. Instituto de Química de Recursos Naturales]
dc.date.accessioned2018-05-07T22:13:56Z
dc.date.available2018-05-07T22:13:56Z
dc.date.issued2018-01-04
dc.identifier.citationAvila-Salas, F.; Marican, A.; Villaseñor, J.; Arenas-Salinas, M.; Argandoña, Y.; Caballero, J.; Durán-Lara, E.F. In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent. Nanomaterials 2018, 8, 23.es
dc.identifier.issn2079-4991
dc.identifier.otherWOS:000424131600023es
dc.identifier.urihttp://repositorio.umayor.cl/xmlui/handle/sibum/423
dc.identifier.urihttp://www.mdpi.com/2079-4991/8/1/23/htm
dc.description.abstractThis study describes the in-silico design, synthesis, and evaluation of a cross-linked PVA hydrogel (CLPH) for the absorption of organophosphorus pesticide dimethoate from aqueous solutions. The crosslinking effectiveness of 14 dicarboxilic acids was evaluated through in-silico studies using semiempirical quantum mechanical calculations. According to the theoretical studies, the nanopore of PVA cross-linked with malic acid (CLPH-MA) showed the best interaction energy with dimethoate. Later, using all-atom molecular dynamics simulations, three hydrogels with different proportions of PVA: MA (10: 2, 10: 4, and 10: 6) were used to evaluate their interactions with dimethoate. These results showed that the suitable crosslinking degree for improving the affinity for the pesticide was with 20% (W%) of the cross-linker. In the experimental absorption study, the synthesized CLPH-MA20 recovered 100% of dimethoate from aqueous solutions. Therefore, the theoretical data were correlated with the experimental studies. Surface morphology of CLPH-MA20 by Scanning Electron Microscopy (SEM) was analyzed. In conclusion, the ability of CLPH-MA20 to remove dimethoate could be used as a technological alternative for the treatment of contaminated water.es
dc.description.sponsorshipEste trabajo contó con el financiamiento del Núcleo Científico Multidiciplinario de la Dirección de Investigación de la Universidad de Talca y los proyectos FONDECYT 1170155, 3170909 y 1170718.es
dc.format.extentPDFes
dc.language.isoenes
dc.publisherChile. Universidad Mayores
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chilees
dc.subject.meshSimulación de Dinámica Moleculares
dc.subject.meshDimetoatoes
dc.subject.meshHidrogel de Polietilenoglicol-Dimetacrilatoes
dc.subject.meshPlaguicidases
dc.subject.meshBiodegradación Ambientales
dc.titleIn-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agentes
dc.title.alternativeDiseño, síntesis y evaluación In-Silico de un hidrogel nanoestructurado como agente removedor de Dimetoatoes
dc.typeArtículo o Paperes
umayor.indizadorCOTes
umayor.politicas.sherpa/romeohttp://www.sherpa.ac.uk/romeo/issn/2079-4991/es/es
umayor.indexadoWeb of Sciencees
dc.identifier.doi10.3390/nano8010023
umayor.indicadores.wos-(cuartil)Q1


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