Engineered Halloysite–CoFeO ₄ –Au Nanohybrids for Selective Adsorption of Aromatic Pollutants: A Molecular-Level Study of Surface Interactions

@HNTs-AuNPs. Structural and dynamic descriptors, including radial distribution functions, contact number analysis, mean squared displacement, solvent-accessible surface area, and hydrogen bond analysis, consistently confirm the superior adsorption stability and selectivity of the modified surface. Free energy landscapes reconstructed from metadynamics further demonstrate the thermodynamic favorability and accessibility of adsorption on the nanohybrid. Overall, this study establishes a molecular-level framework for the rational design of multifunctional halloysite-based nanoadsorbents and advances the development of next-generation materials for the targeted removal of persistent organic pollutants from aqueous environments.