| Authors | mahdi barati,afsaneh ghahari |
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| Journal | Npj clean water |
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| Page number | 120-131 |
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| Serial number | 7 |
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| Volume number | 1 |
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| Paper Type | Full Paper |
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| Published At | 2024 |
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| Journal Type | Typographic |
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| Journal Country | Iran, Islamic Republic Of |
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| Journal Index | JCR،Scopus |
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| Keywords | Metal, organic frameworks (MOFs), Molecular dynamics simulations (MD), wastewater pollutants, imide, Metadynamics simulations, Antibiotics, adsorption Metal, Adsorption |
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Abstract
Antibiotic pollutants from pharmaceutical waste pose a severe threat to ecosystems. This study
explores the use of gallium-metal organic frameworks (Ga-MOFs) and imide-functionalized MOFs
(F-MOFs) for antibiotic removal through adsorption. Using molecular dynamics simulations, we
evaluated the adsorption of amikacin (AMC), kanamycin (KMC), and tobramycin (TMC) on MOF and
F-MOF surfaces. The simulation results suggest that these adsorbents could be effective in adsorbing
a significant portion of these antibiotics. π-π stacking interactions contributed to strong binding
between antibiotics and substrates. Additionally, metadynamics simulations revealed free energy
minima of –254.29 KJ/mol for KMC/MOFs and –187.62 KJ/mol for KMC/F-MOFs, confirming complex
stability. This theoretical approach highlights the potential of Ga-MOF-based materials in mitigating
antibiotic pollution’s environmental and health impacts.
Paper URL
