The primary focus of the investigation is the mobility and interactions of SAA and HCB in SOM systems, as captured by MD simulations. Using elemental and carbon distribution data on HS samples from the IHSS, five characteristically distinct HS systems were generated using VSOMM2 and subsequently converted into a coarse-grained representation. These systems were selected to represent chemically distinct SOM compositions, specifically in terms of their acidity and aromaticity. This mimics the heterogeneity of natural soil, thus elevating the environmental significance of the modeling systems. Please refer to Tables , and S3 (SI) for further details regarding the HS systems, which comprise information on the compositions and functional group fractions.