Nanotubos de Carbono decorados com OH como filtros para glifosato

Abstract

Leader in the ranking of the most used pesticides in the world, Roundup’s base glyphosate is the most studied pesticide in the world. Research links the vast use of glyphosate in transgenic crops as the main reason for the exponential increase in cancer in the population that uses it directly (such as gardeners, among other professions), and indirectly, through everyday foods. Studies to minimize the pesticide effects and even to filter it from its

medium became necessary and the present work used the computacional simulation in or- der to predict glyphosate’s interactions with filtering materials, such as carbon nanotube.

Carbon nanotubes are materials with wide use for filtration, adsorption and physisorption.

In this work, it was functionalized with hydroxyls, in order to combine its atypical cha- racteristics with the polarity OH. For an analysis, nanotubes with different functionalities

were such as 5%, 10%, 15%, 20% and 25% combined with glyphosate. The semi-empirical calculation method was used, using programs such as Maestro-Schrodinger, MOPAC2016, and Jmol to virify the structural and electronic modifications of CNTs functionalized with OH and with the presence of glyphosate. The present research calculations shows that the best functionalized hydroxyls are CNTs+OHx with 25% hydroxyls. Physisorption becomes interesting because weaker links (lower than the 1) make it possible to reuse the carbon nanotube. It is possible to conclude that the glyphosate can be contained from the medium where it is inserted through the OH-functionalized carbon nanotubes.