A hydration model of actinide complexes by exploring their multiple minima hypersurface: The case of uranyl cation

Abstract

The multiple minima hypersurface (MMH) approach is a reliable theoretical model for characterizing uranyl-water complexes in aqueous media. It provides insights into probable conformations, solubility, and reactivity through accurate exploration of the local energy landscape via quantum calculations. The approach predicts equilibria and populations of local minima, identifying pre-reactive sites and hydrolyzed ligands. By applying MMH to a wider range of molecular species, a robust theoretical framework is established for understanding the complex chemistry of environmental and nuclear materials. The approach here aims to predict the behavior of weathered uranium mining waste and enhance the study of actinide compounds.