Covalent Organic Frameworks (COFs) are a new class of highly porous crystalline substances which have demonstrated excellent potential as novel adsorbents for efficient depollution of pharmaceutical compounds from wastewater. Herein, the molecular mechanism involved in the removal process of non-steroidal anti-inflammatory drug residues, Ibuprofen (IBP) and Naproxen (NPX), from polluted water by an emerging novel COF functionalized with vinyl groups (COF-V), is evaluated through molecular dynamics (MD) simulations under various external electric fields (EFs). MD analyses show that COF-V is efficient in drug loading capacity of % 100 with total interaction energy value of -519.66 and -415.21 kJ/mol for NPX and IBP in single-component systems. In addition, both drug molecules can be simultaneously and efficiently removed in NPX/IBP/COF-V binary system. The van der Waals (vdW) potential is the primary force during the removal mechanism of drug residues. The efficacy of removing biomolecules from wastewater using COF-V substrate is reduced as the strength of EF is intensified in such a way an enhancement of solvent-accessible surface area (SASA) value of the adsorbent and the decreasing of Drug/COF-V contact area are found. The changes in the interaction energy and the RDF patterns are well in agreement with the adsorption mechanism observed in the presence of EFs. This work highlights using of COF as an effective adsorbent for removing pollutant from aqueous solution.
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