As initial configurations, we adopted equilibrated SOM structures derived from 20 µs long MD simulations from our previous work , in which different water contents were considered. To enhance the sampling of the interactions between pollutants and HSs, the SOM systems with the highest water content considered were utilized, corresponding to a heavy atom fraction of water of approximately 0.567. Here, one coarse-grained water bead represents four atomistic water molecules. Each of the five systems consists of 1600 VSOMM2 fragments, with five fragments per HS molecule and 5000 water beads.