Glyphosate adsorption on C fullerene in aqueous medium for water reservoir depollution.

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ID: 105417
2020
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Abstract
The indiscriminate use of pesticides has caused several damages to the environment, in particular the pollution of water reservoirs, so that this has motivated the development of techniques to minimize its consequences. One of the main surface water pollutants is glyphosate, which is a widely used herbicide for weed control. Therefore, in this work, computational simulations were used with density functional theory and molecular dynamics to theoretically verify if C fullerene is capable of adsorbing glyphosate in aqueous media. As a result, we showed through the adsorption energies, molecular dynamics methods, and infrared absorption that C can adsorb glyphosate molecules in at least three distinct configurations, either in vacuum or in water, which theoretically indicates it as a good candidate for removal of this herbicide from water by nanotechnology techniques.
Reference Key
lima2020glyphosatejournal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Lima, J D M;Gomes, D S;Frazão, N F;Soares, D J B;Sarmento, R G;
Journal journal of molecular modeling
Year 2020
DOI
10.1007/s00894-020-04366-9
URL
Keywords
Density functional theory molecular dynamics glyphosate c60 fullerene water depollution

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