Title : ( Molecular Dynamics Simulations of ChlortetracyclineAntibioticAdsorption fromWater usingIronOxide Nanoparticle )
Authors: مریم دولت آبادی , Mansoor Jahangiri , Nafishe Farhadian ,
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Abstract
In this study, iron oxide nanoparticle (Fe3O4 NP) is used to adsorb chlortetracycline (CTC) as a common pollutant antibiotic from aqueous media. The adsorption behavior of CTC on Fe3O4 nanoparticle is studied by applying molecular dynamics simulation. In order to describe the adsorption behavior, adsorption energy, radial distribution function (RDF) and hydrogen bond analyses are calculated. Results show that CTC interacts with NP from its hydroxyl and amine functional groups by formation the hydrogen bonds. Due to this new hydrogen bond formation, the average number of hydrogen bonds between CTC and water molecules decreases. Also, calculated adsorption energy show an acceptable value which confirms the strong interactions between CTC and NP surface.
Keywords
Iron Oxide Nanoparticle; Chlortetracycline; Antibiotic; Molecular Dynamics Simulations; Adsorption
@inproceedings{paperid:1044080,
author = {مریم دولت آبادی and Mansoor Jahangiri and Farhadian, Nafishe},
title = {Molecular Dynamics Simulations of ChlortetracyclineAntibioticAdsorption fromWater usingIronOxide Nanoparticle},
booktitle = {5th International Congress on Nanoscience& Nanotechnology (ICNN2014)},
year = {2014},
location = {تهران, IRAN},
keywords = {Iron Oxide Nanoparticle; Chlortetracycline; Antibiotic; Molecular Dynamics Simulations; Adsorption},
}
%0 Conference Proceedings
%T Molecular Dynamics Simulations of ChlortetracyclineAntibioticAdsorption fromWater usingIronOxide Nanoparticle
%A مریم دولت آبادی
%A Mansoor Jahangiri
%A Farhadian, Nafishe
%J 5th International Congress on Nanoscience& Nanotechnology (ICNN2014)
%D 2014
