The main purpose of this research is to theoretically investigate the adsorption of two pharmaceutical molecules, i.e. aspirin and paracetamol, using two composite adsorbents, i.e. N-CNT/β-CD and Fe/N-CNT/β-CD nanocomposite polymers. A multilayer model developed by statistical physics is implemented to explain the experimental adsorption isotherms at the molecular scale, so as to overpass some limitations of the classical adsorption models. The modelling results indicate that the adsorption of these molecules is almost accomplished by the formation of 3 to 5 adsorbate layers, depending on the operating temperature. A general survey of the number of adsorbate molecules captured by the adsorption site (npm) suggested that the adsorption process of pharmaceutical pollutants is multimolecular and that each adsorption site can capture several molecules simultaneously. Furthermore, the npm values demonstrated the presence of aggregation phenomena of aspirin and paracetamol molecules during adsorption. The evolution of the adsorbed quantity at saturation confirmed that the presence of Fe in the adsorbent enhanced the removal performance of the investigated pharmaceutical molecules. In addition, the adsorption of the pharmaceutical molecules aspirin and paracetamol on the N-CNT/β-CD and Fe/N-CNT/β-CD nanocomposite polymer surface involved weak physical type interactions, since the interaction energies do not overcome the threshold of 25 000 J mol-1.
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