The increasing presence of emerging contaminants in water sources, including antibiotics and pharmaceuticals, poses a significant threat to human health and the environment. Effective removal of these pollutants remains a challenge, particularly with the growing demand for high-quality water. This study explores the use of carbon nanotubes (CNTs) non-covalently functionalized with poly (m-phenylenevinylene)-alt- (p-phenylenevinylene) (PmPV) to enhance the adsorption and removal of Nitroimidazole and Tetracycline antibiotics from water. Molecular dynamics and metadynamics simulations were employed to examine the interaction mechanisms, structural stability, and adsorption behavior of these hybrid systems. The results demonstrate that non-covalent functionalization significantly enhances CNT solubility and adsorption efficiency, primarily through van der Waals and electrostatic interactions. According to the computed energies, the adsorption energy of metronidazole antibiotic molecules, at -372.03 kJ/mol, and tetracycline antibiotic molecules, at -282.57 kJ/mol, are among the highest in their respective classes (Nitroimidazole and Tetracycline antibiotics). This study provides a theoretical basis for developing efficient CNT-based water treatment technologies, emphasizing the potential of PmPV-functionalized CNTs in environmental applications.
abdollahi et al. (Sat,) studied this question.