Python packages were utilized to carry out the analysis, including NumPy 69 , Matplotlib 70 , MDAnalysis and IPython 73 . The molecular structures were visualized using VMD 74 . To assess the mobility of pollutants, diffusion coefficients were determined based on the mean squared displacements (MSDs) of SAA and HCB. Details regarding the calculation can be found in Section S4 (SI). Figure presents the diffusion coefficients of water (blue), SAA (orange), and HCB (green) across different SOM types.