To explore the potential of HS structures to fixate pollutant molecules, an analysis of the trapping of the pollutants was conducted. Specifically, the time intervals along the MD trajectory wherein the pollutant molecules were fixated were determined using a position autocorrelation function (please refer to Section S8 (SI) for details about the calculations contain-ing values of the autocorrelation function and identified trapping times). This type of trapping interval, where SAA remains fixed in the SOM matrix for a certain time, is illustrated in the trajectory snapshots in Figure . The ratio of trapped to the total simulation time (trapping probability) for the different SOM types and pollutants is depicted in Figure .