Nature of Hydrated Electron in Varied Solvation Environments

TL;DR

This paper uses advanced molecular dynamics simulations to explore how excess electrons behave and are stabilized in various water-based environments, revealing key factors that influence their localization and stability.

Contribution

It introduces a novel simulation approach combining hybrid density functionals with an efficient exchange operator method to study hydrated electrons in diverse solvation environments.

Findings

Dangling OH groups affect electron localization.

Water molecule arrangement influences electron stability.

Reorganization flexibility impacts electron dynamics.

Abstract

Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different solvation environments, including liquid water, ice, monolayer, and chain. 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 create a comprehensive and detailed picture of how excess electrons are solvated across different aqueous environments. We report the factors 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.