Adsorption of Pharmaceuticals onto Smectite Clay Minerals : a combined experimental and theoretical study
Corbin, Gwenaëlle (Université de Lyon. Institut Lumière Matière)
Vulliet, Emmanuelle (Université de Lyon. Institut des Sciences Analytiques)
Lanson, Bruno (Université Grenoble Alpes.)
Rimola Gibert, Albert (Universitat Autònoma de Barcelona. Departament de Química)
Mignon, Pierre (Université de Lyon. Institut Lumière Matière)

Data:	2021
Resum:	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.
Ajuts:	Ministerio de Economía y Competitividad CTQ2017-89132-P Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1323
Drets:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Llengua:	Anglès
Document:	Article ; recerca ; Versió publicada
Matèria:	Organic contaminants ; Paracetamol ; Carbamazepine ; Smectite ; Interlayer space ; Molecular dynamics ; Kinetic experiments ; X-ray diffraction
Publicat a:	Minerals, Vol. 11, Num. 1 (January 2021) , art. 62, ISSN 2075-163X

DOI: 10.3390/min11010062

12 p, 3.4 MB

El registre apareix a les col·leccions:
Articles > Articles de recerca
Articles > Articles publicats