Regensburg 2016 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 78: Nanostructures at Surfaces IV: Various Aspects
O 78.10: Vortrag
Donnerstag, 10. März 2016, 12:45–13:00, S052
Adsorption of diclofenac on single-walled carbon nanotubes — •Mariana Kozlowska1, Pawel Rodziewicz1, Marta Ziegler-Borowska2, and Anna Kaczmarek-Kedziera2 — 1University of Bialystok, Ciolkowskiego Str. 1K, 15-245 Bialystok, Poland — 2Nicholas Copernicus University, Faculty of Chemistry, Gagarina 7, 87-100 Torun, Poland
Diclofenac belongs to the nonsteroidal anti-inflammatory drugs that can interact efficiently with biopolymers and carbon materials on the way of physisorption or/and chemisorption. This allows to apply carbon-based materials for the removal of diclofenac and its metabolites from water because of their hazardous impact on the environment. In order to model the efficient sorption material the systematic theoretical description of the interactions between diclofenac and carbon-based material is needed.
Therefore, we investigate the noncovalent adsorption of diclofenac on single-walled carbon nanotube (SWCNT)(10,0) using density functional theory (DFT) calculations and Car-Parrinello molecular dynamics simulations (CP-MD). We analyze the adsorption energies and the most stable adsorption patterns. Additionally, CP-MD simulations are used to mimic the properties of the dicofenac molecule adsorbed and estimate its adsorption affinity at finite temperature.
The authors gratefully acknowledge the financial support of National Science Centre, Poland, grant number 2014/13/B/ST8/04342.