ADSORPTION PROCESS OF PESTICIDE ON SWCNT FUNCTIONALIZED AND CROSSLINKED WITH CHITOSAN USING PM3 SEMI-EMPIRICAL METHOD AND MONTE CARLO SIMULATION

In this work, using the PM3 semi-empirical method, the oxidation of the single-walled carbon nanotube (SWCNT) was studied by sulfuric and nitric acid for the incorporation of carbonyl (C=O), phenol (OH) and carboxylic (COOH) groups in the C=C bonds present on the surface of the nanotube. Subsequentl...

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Veröffentlicht in:	Química Nova 2025-01, Vol.48 (2)
Hauptverfasser:	de Jesús-González, Alfredo, Rangel-Vázquez, Norma Aurea
Format:	Artikel
Sprache:	eng
Schlagworte:	adsorption CHEMISTRY, MULTIDISCIPLINARY pesticides simulation
Online-Zugang:	Volltext
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