Adsorption Process of Pesticide on SWCNT Functionalized and Crosslinked With Chitosan Using Pm3 Semi-Empirical Method and Monte Carlo Simulation
Alfredo de Jesús-González,
Norma Aurea Rangel-Vázquez
Abstract: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. Subsequently, the crosslinking of the oxidized SWCNT (SWCNTox) and chitosan (Q) was observed through hydrogen bonds of the C=O and OH bonds with 2.34 Å, the process was endothermic and soluble in polar solvents due to the pres… Show more
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