%0 Journal Article
%T In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent
%A Adolfo Marican
%A Esteban F. Dur¨˘n-Lara
%A Fabian Avila-Salas
%A Jorge Villase£żor
%A Julio Caballero
%A Mauricio Arenas-Salinas
%A Yerko Argando£ża
%J Archive of "Nanomaterials".
%D 2018
%R 10.3390/nano8010023
%X 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
%K cross-linked PVA hydrogel
%K biodegradable
%K dimethoate
%K pesticide
%K absorption
%U https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5791110/