Nature of Hydrated Electron in Varied Solvation Environments

Understanding the nature of solvated electron is important in studying a range of chemical and biological phenomena. In this study, we explore various phases of water, including bulk liquid, ice (3D periodic), monolayer (2D periodic), and chain (1D periodic) systems, to examine the structural and dynamical behavior of the hydrated electron. To accurately model these systems, we carry out molecular dynamics (MD) simulations using hybrid density functionals, employing the computationally efficient resonance-free multiple time-stepping-based adaptively compressed exchange operator method. Through these simulations, we created a comprehensive and detailed picture of how excess electron is solvated across different aqueous environments. We report the factors that influence the localization and dynamic stability of the hydrated electron. The determinants include the presence and reorganization flexibility of the dangling OH groups and the spatial arrangement of the surrounding water molecules.