Year: 2025
Type: article
Abstract: 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.
Authors: Ritama Kar, Nisanth N. Nair
Institution: Indian Institute of Technology Kanpur
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Award: G361475768
OpenAlex ID: W4416933837