Molecular Dynamics Simulations of ChlortetracyclineAntibioticAdsorption fromWater usingIronOxide Nanoparticle

In this study, iron oxide nanoparticle (Fe3O4 NP) is used to adsorb chlortetracycline (CTC) as a commonpollutant antibiotic from aqueous media. The adsorption behavior of CTC on Fe3O4 nanoparticle is studied by applyingmolecular dynamics simulation. In order to describe the adsorption behavior, adsorption energy, radial distributionfunction (RDF) and hydrogen bond analyses are calculated. Results show that CTC interacts with NP from its hydroxyland amine functional groups by formation the hydrogen bonds. Due to this new hydrogen bond formation, the averagenumber of hydrogen bonds between CTC and water molecules decreases. Also, calculated adsorption energy show anacceptable value which confirms the strong interactions between CTC and NP surface.

کلیدواژه ها:

Iron Oxide Nanoparticle ، Chlortetracycline ، Antibiotic ، Molecular Dyna mics Simulations ، Adsorption