Bridging the Gap between Molecular Simulations and Surface Complexation Modeling for Heterogeneous Surfaces: A Case Study with Uranium and Arsenic Adsorption on Clay Minerals

Among all natural submicrosized phases, clay minerals are ubiquitous in soils and sedimentary rocks in nature as well as in engineered environments, and while clay minerals' adsorption properties have been studied extensively, their unique level of surface reactivity heterogeneities necessitates further investigation at the molecular level to understand and predict the influence of these heterogeneities on their macroscopic properties. In this study, we investigated the surface structures and desorption-free energies of U(VI) species (UO