The impact of incorporating functional groups into MIL-101(Cr) for the removal of naproxen from aqueous solutions: A molecular dynamics study

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, NH 2 , and SO 3 ) on the diffusion coefficient and adsorption of Naproxen was also examined. Simulation results demonstrate that MIL-101(Cr)-SO 3 , 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)-SO 3 is 590.45 mg/g, with an interaction energy between MIL-101(Cr)-SO 3 and NAP o − 11,044.35 kcal/mol. Therefore, MIL-101(Cr) can be proposed as a promising adsorbent for removing various pollutants from aqueous solutions.