In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent
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. View Full-Text
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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.
Avila-Salas F, Marican A, Villaseñor J, Arenas-Salinas M, Argandoña Y, Caballero J, Durán-Lara EF. In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent. Nanomaterials. 2018; 8(1):23.Chicago/Turabian Style
Avila-Salas, Fabian; Marican, Adolfo; Villaseñor, Jorge; Arenas-Salinas, Mauricio; Argandoña, Yerko; Caballero, Julio; Durán-Lara, Esteban F. 2018. "In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent." Nanomaterials 8, no. 1: 23.
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