Molecular dynamics of carbon nanotube with fipronil and glyphosate pesticides

• Autor(a) principal: Gomes, Letícia Kamille Vidal
• Data de Publicação: 2023
• Outros Autores: Gomes, Lívia Helena Vidal, Amaral, Jhosefy Conde Martins, Vidal, Patrícia Pereira, Gomes, Igor Thiago dos Santos, Chaves Neto, Antonio Maia de Jesus, Neto, Abel Ferreira Gomes
• Tipo de documento: Artigo
• Idioma: por
• Título da fonte: Revista de Engenharia Química e Química
• Texto Completo: https://periodicos.ufv.br/jcec/article/view/16128
• topic: Carbon nanotube; Glyphosate. Molecular dynamics. Sensor.; Fipronil; Glyphosate; Molecular Dynamics; Sensor; Nanotubos de carbono; Glifosato; Dinâmica molecular; Sensor; Fipronil

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.