Cargando…

Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study

[Image: see text] The presence of pharmaceuticals in drinking water has generated considerable scientific interest in potential improvements to polymeric membranes for water purification at the nanoscale. In this work, we investigate the adsorption of diclofenac and its ultraviolet (UV) phototransfo...

Descripción completa

Detalles Bibliográficos
Autores principales: Hafner, René, Klein, Peter, Urbassek, Herbert M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10440796/
https://www.ncbi.nlm.nih.gov/pubmed/37549100
http://dx.doi.org/10.1021/acs.jpcb.3c02695
_version_ 1785093230166016000
author Hafner, René
Klein, Peter
Urbassek, Herbert M.
author_facet Hafner, René
Klein, Peter
Urbassek, Herbert M.
author_sort Hafner, René
collection PubMed
description [Image: see text] The presence of pharmaceuticals in drinking water has generated considerable scientific interest in potential improvements to polymeric membranes for water purification at the nanoscale. In this work, we investigate the adsorption of diclofenac and its ultraviolet (UV) phototransformation products on amorphous and crystalline poly(vinylidene difluoride) (PVDF) membrane surfaces at the nanoscale using molecular modeling. We report binding affinities by determining the free energy landscape via the extended adaptive biasing force method. The high binding affinities of the phototransformation products found are consistent with qualitative experimental results. For diclofenac, we found similar or better affinities than those for the phototransformation products, which seems to be in contrast to the experimental findings. This discrepancy can only be explained if the maximum adsorption density of diclofenac is much lower than that of the products. Overall, negligible differences between the adsorption affinities of the crystalline phases are observed, suggesting that no tuning of the PVDF surfaces is necessary to optimize filtration capabilities.
format Online
Article
Text
id pubmed-10440796
institution National Center for Biotechnology Information
language English
publishDate 2023
publisher American Chemical Society
record_format MEDLINE/PubMed
spelling pubmed-104407962023-08-22 Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study Hafner, René Klein, Peter Urbassek, Herbert M. J Phys Chem B [Image: see text] The presence of pharmaceuticals in drinking water has generated considerable scientific interest in potential improvements to polymeric membranes for water purification at the nanoscale. In this work, we investigate the adsorption of diclofenac and its ultraviolet (UV) phototransformation products on amorphous and crystalline poly(vinylidene difluoride) (PVDF) membrane surfaces at the nanoscale using molecular modeling. We report binding affinities by determining the free energy landscape via the extended adaptive biasing force method. The high binding affinities of the phototransformation products found are consistent with qualitative experimental results. For diclofenac, we found similar or better affinities than those for the phototransformation products, which seems to be in contrast to the experimental findings. This discrepancy can only be explained if the maximum adsorption density of diclofenac is much lower than that of the products. Overall, negligible differences between the adsorption affinities of the crystalline phases are observed, suggesting that no tuning of the PVDF surfaces is necessary to optimize filtration capabilities. American Chemical Society 2023-08-07 /pmc/articles/PMC10440796/ /pubmed/37549100 http://dx.doi.org/10.1021/acs.jpcb.3c02695 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Hafner, René
Klein, Peter
Urbassek, Herbert M.
Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study
title Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study
title_full Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study
title_fullStr Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study
title_full_unstemmed Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study
title_short Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study
title_sort adsorption of diclofenac and its uv phototransformation products in an aqueous solution on pvdf: a molecular modeling study
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10440796/
https://www.ncbi.nlm.nih.gov/pubmed/37549100
http://dx.doi.org/10.1021/acs.jpcb.3c02695
work_keys_str_mv AT hafnerrene adsorptionofdiclofenacanditsuvphototransformationproductsinanaqueoussolutiononpvdfamolecularmodelingstudy
AT kleinpeter adsorptionofdiclofenacanditsuvphototransformationproductsinanaqueoussolutiononpvdfamolecularmodelingstudy
AT urbassekherbertm adsorptionofdiclofenacanditsuvphototransformationproductsinanaqueoussolutiononpvdfamolecularmodelingstudy