Use of Computational Chemistry to study the adsorption process of contaminants using activated carbon prepared chemically from aguaje seeds (Mauritia Flexuosa) and chestnut shell

• DOI: https://doi.org/10.22533/at.ed.9612428114

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• Abstract: In the present study, it was exposed a computational chemistry analysis of adsorption process of the contaminants from wastewaters like metal cations, farmaceutical compounds and organic acids. First of all, the study was focused in the quantum mechanical parameters of the adsorbates and adsorbents. Then, it was explained, calculating the adsorption energy, the method molecular dynamics to predict the mechanism of the adsorption process