Naslov
Adsorption of a wide variety of antibiotics on graphene-based nanomaterials: a modelling study

Autori
Kern, Matej ; Škulj, Sanja ; Rožman, Marko

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
6. simpozij studenata doktorskih studija PMF-a : knjiga sažetaka = 6th Faculty of Science PhD student symposium : book of abstracts / Schneider, Petra ; Đaković, Marijana ; Korać, Petra ; Lukić, Aleksandar ; Marušić-Paloka, Eduard ; Novak, Predrag ; Pezelj, Đurđica ; Pikelj, Kristina ; Smolčić, Vernesa - Zagreb : Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu, 2022, 264-264

ISBN
978-953-6076-93-2

Skup
6. Simpozij studenata doktorskih studija PMF-a = 6th Faculty of Science PhD Student Symposium

Mjesto i datum
Zagreb, Hrvatska, 23.04.2022. - 24.04.2022

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
antibiotics ; adsorption ; graphene-based nanomaterials ; density functional theory

Sažetak
The knowledge on the sorption behaviour of antibiotics on nanomaterials is limited, especially regarding the reaction mechanism on the surface of carbon nanomaterials, which may determine both the adsorptive capacity and regeneration efficiency of graphene adsorbers. In this work, we used molecular modelling to generate the most comprehensive (to date) adsorption dataset for pristine and functionalised graphene interacting with 8 β- lactams, 3 macrolide, 12 quinolone, 4 tetracycline, 15 sulphonamide, trimethoprim, 2 lincosamide, 2 phenicole and 4 nitroimidazole antibiotics, and their transformation products in water and n- octanol. Results show that various non-covalent interactions that operate simultaneously, including van der Waals dispersion forces, π- interactions, hydrophobic interaction and hydrogen bonding, facilitate adsorption. The molecular properties of antibiotics and graphene/graphene oxide, as well as the composition of the background solution regulate the magnitude of these interactions. Our findings demonstrate that the most efficient method for the removal of antibiotics from aquatic environments is the use of graphene at environmental pH. The subsequent regeneration of the sorbent is best achieved through washing with slightly basic (pH 8–10) non-polar solvents. The obtained theoretical insights expand and complement experimental observations and provide important information that can contribute to further exploration into the adsorbent properties of graphene-based materials, and towards the development of predictive adsorption models.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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