The interaction between drug molecules and MIL-۱۰۱(Cr)-NH۲

The presence of drugs in water has a negative impact on human and animal health. Therefore, it is crucial to remove these compounds from water and wastewater. The Molecular Dynamics (MD) simulation method using Material Studio ۲۰۲۰ software was employed to investigate the interaction between MIL-۱۰۱ (Cr)-NH۲ structure and drug molecules. The results show that drug molecules exhibit a significant interaction energy with the adsorbent structure, making the MIL-۱۰۱(Cr)-NH۲ adsorbent suitable for removing drug molecules from aqueous solutions.