Machine Learning Exploration of Binding Energy Distributions of H2O at Astrochemically Relevant Dust Grain Surfaces

Binding energies (BEs) of adsorbates on interstellar dust grains critically control adsorption, desorption, diffusion, and surface reactivity and therefore strongly influence astrochemical models of star- and planet-forming regions. While recent computational studies increasingly report full distributions of BEs rather than single representative values, these distributions are typically derived for either bare grain surfaces or thick water-ice mantles. In this work, we bridge these regimes by systematically investigating the BE distributions of water on partially and fully ice-covered dust grain surfaces. We employ machine learning interatomic potentials (MLIPs) based on graph neural networks to model water adsorption on graphene and on the Mg-terminated (010) surface of forsterite, representing carbonaceous and silicate grains, respectively. The models enable extensive sampling of adsorption sites on water clusters, monolayers, and bilayers generated under both crystalline (thermally processed) and amorphous (low temperature) growth conditions. At submonolayer coverage, the chemical nature of the underlying grain strongly affects both ice morphology and binding energies, with Mg–O interactions on silicate surfaces producing particularly deep binding sites. From monolayer coverage onward, adsorption on both substrates is dominated by hydrogen bonding within the ice, reducing the influence of the grain material. Across all coverages, amorphous ice structures systematically shift the BE distributions toward stronger binding compared to crystalline ice, introducing highly stable defect and pocket sites. These results demonstrate that BE distributions in the submonolayer-to-few-layer ice regime are broad and highly surface-dependent and provide physically motivated input for next-generation astrochemical models incorporating surface heterogeneity.