Artículos de revistas
In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent
Fecha
2018-01-04Registro en:
Avila-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.
2079-4991
WOS:000424131600023
10.3390/nano8010023
Autor
Avila Salas, Fabian [Chile. Universidad Mayor. Facultad de Ciencias. Centro de Nanotecnología Aplicada]
Marican, Adolfo [Chile. Universidad de Talca. Instituto de Química de Recursos Naturales]
Villaseñor, Jorge [Chile. Universidad de Talca. Instituto de Química de Recursos Naturales]
Arenas Salinas, Mauricio [Chile. Universidad de Talca. Facultad de Ingeniería. Centro de Bioinformática y Simulación Molecular]
Caballero, Julio [Chile. Universidad de Talca. Facultad de Ingeniería. Centro de Bioinformática y Simulación Molecular]
Duran Lara, Esteban F. [Chile. Universidad de Talca. Instituto de Química de Recursos Naturales]
Institución
Resumen
This 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.
Materias
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