In-Silico design, synthesis and evaluation of a nanostructured hydrogel as a dimethoate removal agent

12Citations
Citations of this article
32Readers
Mendeley users who have this article in their library.

Abstract

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.

Cite

CITATION STYLE

APA

Avila-Salas, F., Marican, A., Villaseñor, J., Arenas-Salinas, M., Argandoña, Y., Caballero, J., & Durán-Lara, E. F. (2018). In-Silico design, synthesis and evaluation of a nanostructured hydrogel as a dimethoate removal agent. Nanomaterials, 8(1). https://doi.org/10.3390/nano8010023

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free