Title : ( The impact of incorporating functional groups into MIL-101(Cr) for the removal of naproxen from aqueous solutions: A molecular dynamics study )
Authors: Areej Mohmmad , Mohammad Taghi Hamed Mosavian , Fatemeh Moosavi ,
Full TextAbstract
Water pollution with pharmaceutical compounds is one of the most dangerous problems, especially those that are used widely. Naproxen is used as an antipyretic, analgesic, and anti-inflammatory agent. With the discovery of Naproxen in drinking water in many countries, it has become a serious environmental risk. Therefore, a study on the potential of removing Naproxen from aqueous solutions using metal-organic frameworks MIL-101(Cr) through molecular dynamics simulation was conducted. The impact of functionalization the MIL-101(Cr) structure (OH, F, NH2, and SO3) on the diffusion coefficient and adsorption of Naproxen was also examined. Simulation results demonstrate that MIL-101(Cr)-SO3, in addition to being environmentally friendly, achieves high efficiency in removing Naproxen molecules from aqueous solutions. The adsorption capacity of NAP on the MIL-101(Cr)-SO3 is 590.45 mg/g, with an interaction energy between MIL-101(Cr)- SO3 and NAP o -11044.35 kcal/mol. Therefore, MIL-101(Cr) can be proposed as a promising adsorbent for removing various pollutants from aqueous solutions
Keywords
, Adsorption; Metal, Organic Framework; MIL, 101(Cr); Molecular Dynamics; Naproxen
@article{paperid:1103661,
author = {Mohmmad, Areej and Hamed Mosavian, Mohammad Taghi and Moosavi, Fatemeh},
title = {The impact of incorporating functional groups into MIL-101(Cr) for the removal of naproxen from aqueous solutions: A molecular dynamics study},
journal = {Results in Chemistry},
year = {2025},
volume = {16},
month = {July},
issn = {2211-7156},
keywords = {Adsorption; Metal-Organic Framework; MIL-101(Cr); Molecular Dynamics; Naproxen},
}
%0 Journal Article
%T The impact of incorporating functional groups into MIL-101(Cr) for the removal of naproxen from aqueous solutions: A molecular dynamics study
%A Mohmmad, Areej
%A Hamed Mosavian, Mohammad Taghi
%A Moosavi, Fatemeh
%J Results in Chemistry
%@ 2211-7156
%D 2025
