Mitigação de pesticidas com o uso de nanotubos de carbono - um estudo de Mecânica Quântica

Abstract

Pesticides are chemical agents that have the function of eliminating pests from crops to increase food production. However, they reach the fauna, flora and human beings as toxic that generate diseases, deaths and undesirable environmental effects. In this sense, due to the growing need for food production on a large scale and with the growing population, pesticides are being used in greater quantities and accumulate in the environment, within the food scale, being found in foods of animal origin and human beings. humans in the breast milk. Therefore, studies to minimize the effects of pesticides and/or eliminate their effects after use is one of the scientific approaches to maintain agricultural production and, concomitantly, to reduce their environmental deleterious effects. In this way this work used a single-walled carbon nanotube functionalized with COOHs to verify whether they could serve as adsorbents/filters for pesticides, in this case, the least toxic of them and the most used on the planet, the glyphosate. Data similarly obtained for CNT-OH functionalized from a dissertation in the same laboratory were incorporated. Computational calculations were made within the semi-empirical method using the Maestro-Schrödinger, MOPAC2016 and Jmol programs to verify the structural and electronic variations of functionalized CNTs and those in the presence of glyphosate. Theoretical calculations showed that CNT-COOH25, i.e., with 25\% of COOH presented a minor total energy, i.e., greater entropy, however, the CNT-COOH15 adsorbs glyphosate better than the amounts of 5, 10, 20 and 25%, and also in relation to the CNT-OHs with the same concentrations, showing that CNT-COOH can serve as a glyphosate adsorbent in nature to contain it or remove it from the environment.