13a4f7e49ffb07fc30bde1f0b98ff76c minerals_a2021v11n1p62.pdf f6837dab3877f42e9243ccd4e2b93f2dd8d71a84 minerals_a2021v11n1p62.pdf 7e765191dcf5ae9b63443707bf25f6e9703b4f1df425481785ec097aebfc407d minerals_a2021v11n1p62.pdf Title: Adsorption of Pharmaceuticals onto Smectite Clay Minerals: A Combined Experimental and Theoretical Study Subject: 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. Keywords: organic contaminants; paracetamol; carbamazepine; smectite; interlayer space; molecular dynamics; kinetic experiments; X-ray diffraction Author: Gwenaëlle Corbin, Emmanuelle Vulliet, Bruno Lanson, Albert Rimola and Pierre Mignon Creator: LaTeX with hyperref Producer: pdfTeX-1.40.21 CreationDate: Tue Jan 12 05:33:11 2021 CET ModDate: Tue Jan 12 06:56:40 2021 CET Custom Metadata: no Metadata Stream: no Tagged: no UserProperties: no Suspects: no Form: none JavaScript: no Pages: 12 Encrypted: no Page size: 595.276 x 841.89 pts (A4) Page rot: 0 File size: 3610925 bytes Optimized: no PDF version: 1.7 name type encoding emb sub uni object ID ------------------------------------ ----------------- ---------------- --- --- --- --------- AWHDWW+VnURWPalladioL Type 1 Custom yes yes no 10 0 OSASKP+URWPalladioL-Ital Type 1 Custom yes yes no 15 0 WMMSQA+URWPalladioL-Bold Type 1 Custom yes yes no 20 0 HCUUIU+URWPalladioL-Roma Type 1 Custom yes yes no 24 0 OLQXYA+TimesNewRomanPS-BoldItalicMT 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yes yes no 343 0 AHOCGJ+TimesNewRoman,Italic TrueType WinAnsi yes yes no 346 0 AHOCGK+TimesNewRoman,Bold CID TrueType Identity-H yes yes yes 349 0 Jhove (Rel. 1.28.0, 2023-05-18) Date: 2024-10-02 03:56:24 CEST RepresentationInformation: minerals_a2021v11n1p62.pdf ReportingModule: PDF-hul, Rel. 1.12.4 (2023-03-16) LastModified: 2023-03-31 11:50:20 CEST Size: 3610925 Format: PDF Version: 1.7 Status: Well-Formed and valid SignatureMatches: PDF-hul MIMEtype: application/pdf PDFMetadata: Objects: 519 FreeObjects: 1 IncrementalUpdates: 0 DocumentCatalog: PageLayout: SinglePage PageMode: UseNone Outlines: Item: Title: Introduction Destination: section.1 Item: Title: Materials and Methods Destination: section.2 Children: Item: Title: Materials Destination: subsection.2.1 Item: Title: Kinetic Experiments Destination: subsection.2.2 Item: Title: X-ray Diffraction Destination: subsection.2.3 Item: Title: Computational Details Destination: subsection.2.4 Item: Title: Results Destination: section.3 Children: Item: Title: Kinetics Destination: subsection.3.1 Item: Title: X-ray Diffraction (XRD) Destination: subsection.3.2 Item: Title: Simulations Destination: subsection.3.3 Item: Title: Conclusions Destination: section.4 Item: Title: References Destination: section.4 Info: Title: Adsorption of Pharmaceuticals onto Smectite Clay Minerals: A Combined Experimental and Theoretical Study Author: Gwenaëlle Corbin, Emmanuelle Vulliet, Bruno Lanson, Albert Rimola and Pierre Mignon Subject: 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. 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