Abstract

Pharmaceutical pollutants are emerging as a significant environmental concern, with various drugs and their metabolites being detected in water bodies globally. Adsorption has been identified as a promising method for the removal of pharmaceutical pollutants from aqueous environments. Molecular simulations have played an essential role in improving our understanding of the mechanisms and efficiency of adsorption processes. This article reviews recent advancements in molecular simulation techniques, including Molecular Dynamics (MD) and Quantum Mechanics (QM), to study pharmaceutical pollutant adsorption onto various adsorbents. We also discuss how these simulations are helping to design more efficient materials for pollutant removal, and their potential application in real-world water treatment scenarios. The integration of molecular simulations with experimental data is emphasized, presenting a multi-scale approach to addressing pharmaceutical contamination in aquatic environments.