Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials

JOURNAL OF HAZARDOUS MATERIALS

卷:414

Article

Ivankovic, Klaudija¹  Kern, Matej²  Rozman, Marko² 

[1] Univ Zagreb, Fac Chem Engn & Technol, Trg Marka Marulica 19, Zagreb 10000, Croatia

[2] Rudjer Boskovic Inst, Bijenicka Cesta 54, Zagreb 10000, Croatia

关键词: Density functional theory;    Water and wastewater treatment;    Environmental fate;    Solvent polarity;    Desorption;   

DOI  :  10.1016/j.jhazmat.2021.125554

来源: Elsevier

【 摘 要 】

Understanding and acquiring knowledge about the adsorption of pharmaceuticals on carbon-based nanomaterials (CNMs) is imperative to the chemical engineering applications of CNMs, as well as to risk assessment and pollution control of both CNMs and pharmaceuticals. A computational assessment of the mechanism and thermodynamics of the adsorption of 18 most common pharmaceuticals (acetaminophen, acetylsalicylic acid, atenolol, caffeine, carbamazepine, clofibric acid, diclofenac, fenofibric acid, fluoxetine, gemfibrozil, ibuprofen, ketoprofen, naproxen, phenazone, primidone, propranolol, salicylic acid, tramadol) on four different CNMs (pristine/functionalised graphene and carbon nanotube) in two different solvents (water and n-octanol) was provided. We show that the adsorption of pharmaceuticals on pristine CNMs is controlled by dispersion forces, pi-interactions and hydrophobic interaction. On the other hand, adsorption on functionalised CNMs is controlled by hydrogen bonding and Coulombic interactions. Furthermore, we demonstrate how functionalization of CNM, CNM curvature and background solution properties modulate the intensity of non-covalent interactions and their contribution towards adsorption free energy. With this knowledge, we pinpoint functionalised graphene at environmental pH as the most effective setting for the removal of a given set of pharmaceuticals from water and wastewater. Finally, we show that CNMs may transport pharmaceuticals into living organisms and release them in nonpolar mediums such as cellular membranes and fat cells.

【 授权许可】

Free