Hydrodynamic sorting preconditions the divergent fates of permafrost carbon on the East Siberian Arctic Shelf: Molecular dynamics simulations unravel mineral-mediated selective transport and preservation

Quantitatively understanding the fate of terrestrial organic carbon (terrOC) on continental shelves is critical for advancing predictive models of the global carbon cycle. This holds particular significance in the Arctic, where rapid permafrost thaw mobilizes ancient terrOC—a reservoir storing twice the atmospheric carbon—into Arctic shelves at ~45.6 Tg yr⁻¹, with implications for amplifying warming through carbon-climate feedbacks. However, the dual controls of biodegradation and hydrodynamic physical sorting create nonlinear terrOC gradients across the shelf, posing challenges for assessing terrOC remineralization efficiency‌. Our work aims to clarify the roles of biodegradation and hydrodynamic sorting in modulating terrOC fate on the East Siberian Arctic Shelf (ESAS). We employ molecular dynamics simulations and polarity/reactivity continuum analysis to characterize how these processes collectively influence terrOC remineralization and reburial across the shelf. This dataset includes: analysis results of polarities and reactivities of terrestrial organic molecules based on DFT calculations; a ‌high-resolution geospatial dataset‌ of collected terrOC content and biomarker concentrations across the ESAS.