Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study.
J Phys Chem B
; 127(32): 7181-7193, 2023 Aug 17.
Article
en En
| MEDLINE
| ID: mdl-37549100
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.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Tipo de estudio:
Prognostic_studies
/
Qualitative_research
Idioma:
En
Revista:
J Phys Chem B
Asunto de la revista:
QUIMICA
Año:
2023
Tipo del documento:
Article
País de afiliación:
Alemania
Pais de publicación:
Estados Unidos