This study evaluates the adsorption capabilities of two nanocomposite materials—g-C₃N₄/graphene and MIL-101(Fe)/graphene—for removing pharmaceutical contaminants (acetaminophen, caffeine, and sulfamethoxazole) from water using molecular dynamics simulations. MIL-101(Fe)/graphene demonstrated higher adsorption efficiency, attributed to its superior surface interactions and larger pore structures. The simulations, conducted with the Reactive Forcefield (ReaxFF), revealed that both materials effectively resist surface clogging, ensuring sustained performance. Adsorption followed the Freundlich isotherm and pseudo-first-order kinetics, with SMZ showing the highest removal rates. The results highlight the potential of these materials for sustainable water treatment solutions, paving the way for future experimental applications and environmental remediation advancements.
For more details, please continue reading the full article under the following link:
https://www.nature.com/articles/s41598-024-75443-9
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