In this work, the adsorption of benzene, toluene and p-xylene on activated carbon was verified through a computer simulation. A carbon model was used as the work basis. Several steps were completed from the modeling of the carbon structures and pollutants to simulations of molecular dynamics. After analyzing the results, it was found that the groups: ether, lactone and carbonyl (ketone) present in the carbon structure provided acidic character and due to this fact, and the carbon’s complex network of micropores, the adsorption became viable. This study corroborates the present understanding on this type of phenomenon.
Key words: Pollutants, computational chemistry, adsorption, molecular dynamics.
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