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Article

In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent

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Centro de Nanotecnología Aplicada, Facultad de Ciencias, Universidad Mayor, Huechuraba 8580000, Chile
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Centro de Bioinformática y Simulación Molecular, Facultad de Ingeniería, Universidad de Talca, Talca 3460000, Chile
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Instituto de Química de Recursos Naturales, Universidad de Talca, Talca 3460000, Chile
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Biomaterials and Drug Delivery Laboratory, Núcleo Científico Multidisciplinario, Dirección de Investigación, Universidad de Talca, Talca 3460000, Chile
*
Authors to whom correspondence should be addressed.
Nanomaterials 2018, 8(1), 23; https://doi.org/10.3390/nano8010023
Received: 30 November 2017 / Revised: 28 December 2017 / Accepted: 30 December 2017 / Published: 4 January 2018
(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)
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. View Full-Text
Keywords: cross-linked PVA hydrogel; biodegradable; dimethoate; pesticide; absorption cross-linked PVA hydrogel; biodegradable; dimethoate; pesticide; absorption
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MDPI and ACS Style

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. https://doi.org/10.3390/nano8010023

AMA Style

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. https://doi.org/10.3390/nano8010023

Chicago/Turabian Style

Avila-Salas, Fabian, Adolfo Marican, Jorge Villaseñor, Mauricio Arenas-Salinas, Yerko Argandoña, Julio Caballero, and Esteban F. Durán-Lara 2018. "In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent" Nanomaterials 8, no. 1: 23. https://doi.org/10.3390/nano8010023

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