Dinâmica molecular do nanotubo de carbono com os agrotóxicos fipronil e glifosato

Letícia Kamille Vidal Gomes; Lívia Helena Vidal Gomes; Jhosefy Conde Martins Amaral; Patrícia Pereira Vidal; Igor Thiago dos Santos Gomes; Antonio Maia de Jesus Chaves Neto; Abel Ferreira Gomes Neto

doi:10.18540/jcecvl9iss6pp16128-01e

Authors

Letícia Kamille Vidal Gomes Federal Institute of Pará, Brazil
Lívia Helena Vidal Gomes Federal Institute of Pará, Brazil
Jhosefy Conde Martins Amaral Industry Social Service, Brazil
Patrícia Pereira Vidal Uraim community school, Brazil
Igor Thiago dos Santos Gomes Federal Institute of Pará, Brazil
Antonio Maia de Jesus Chaves Neto Federal Institute of Pará, Brazil
Abel Ferreira Gomes Neto Federal Institute of Pará, Brazil https://orcid.org/0000-0002-4273-9343

DOI:

https://doi.org/10.18540/jcecvl9iss6pp16128-01e

Keywords:

Carbon nanotube, Glyphosate. Molecular dynamics. Sensor., Fipronil, Glyphosate, Molecular Dynamics, Sensor

Abstract

In this study, we performed molecular dynamics of fipronil and glyphosate molecules interacting individually with a section of a carbon nanotube to verify the performance of this nanostructure in trapping pesticides by physical adsorption. Simulations were performed with a time of 50 picoseconds and repeated for different temperatures ranging from 273.15K - 323.15K. It was found that the pesticide molecules remained trapped in the carbon nanotube throughout the simulation time, even at different temperatures. In addition, thermodynamic properties were calculated for each simulation (kinetic and potential energies as well as entropy of the systems), which allowed to verify the stability of the molecular systems. The results indicate a good physical adsorption capacity of the pesticides in the nanostructure, making the carbon nanotube a possible starting material for the development of sensors for the pesticides fipronil and glyphosate.