Adsorption of pharmaceuticals onto smectite clay minerals: A combined experimental and theoretical study

Gwenaëlle Corbin, Emmanuelle Vulliet, Bruno Lanson, Albert Rimola*, Pierre Mignon*

*Autor correspondiente de este trabajo

Producción científica: Contribución a una revistaArtículoInvestigaciónrevisión exhaustiva

18 Citas (Scopus)

Resumen

The adsorption of two pharmaceuticals, carbamazepine and paracetamol, onto the expandable clay mineral saponite has been studied through the combination of kinetic experiments, X-ray diffraction, and theoretical modeling. Kinetic experiments indicate low adsorption for carbamazepine and paracetamol on expandable smectite clay. Accordingly, X-ray diffraction experiments show that neither compound enters smectite interlayer space. Molecular dynamics simulations were carried out to understand the interactions between the two pharmaceuticals and the saponite basal surface in the presence of Na+ cations. Calculations reveal that paracetamol almost does not coordinate solution cations, whereas a rather low coordination to cation is observed for carbamazepine. As a result, the adsorption onto the clay surface results mainly from van der Waals interactions for both pharmaceuticals. Carbamazepine does adsorb the surface via two configurations, one involving cation coordination, which corresponds to a rather stable adsorption compared to paracetamol. This is confirmed by structural analyses completed with desorption free energy profile.

Idioma originalInglés
Número de artículo62
Páginas (desde-hasta)1-12
Número de páginas12
PublicaciónMinerals
Volumen11
N.º1
DOI
EstadoPublicada - ene 2021

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