Enhanced Antibiotic Pollutant Capture: Coupling Carbon Nanotubes with Covalent Organic Frameworks

Abstract

Antibiotics, recognized for their toxicity and persistence in aquatic environments, are emerging pollutants, prompting extensive research into removal technologies. The exclusion mechanisms of antibiotics (NOPs) such as norfloxacin (NOR), ofloxacin (OFL), and pefloxacin (PEF) on novel covalent organic frameworks (COFs) and COF composites with carbon nanotubes (CNTs@COFs) were examined through molecular dynamics and metadynamics simulations. Our simulation results indicate that van der Waals (vdW) interactions are the primary attractive forces in the formation of NOP/COF and NOP/CNTs@COF complexes; however, electrostatic (Elec) and hydrophobic forces also play crucial roles. The energy analysis revealed that NOPs were adsorbed more rapidly onto CNTs@COFs