Hydroxyl Radical Dynamics in Aqueous Solutions

The hydroxyl radical (•OH) is among the most reactive species in water, playing a pivotal role in atmospheric chemistry, environmental remediation and biological damage. Generated chiefly by radiolysis or advanced photochemical processes, •OH exhibits extremely short lifetimes, undergoing rapid diffusion and reaction with dissolved substrates. Its high reactivity leads to hydrogen abstraction, addition to unsaturated bonds and electron‐transfer processes that underpin pollutant degradation, oxidative stress in cells and fundamental redox cycles in natural waters. The local structure of water around •OH, including hydrogen‐bond networks and density fluctuations, governs its mobility and reaction pathways. At elevated temperatures and pressures, altered solvent organisation can enhance radical diffusion and prolong effective lifetimes, with significant implications for supercritical water oxidation technologies. Computational approaches, notably molecular dynamics and quantum‐chemical methods, have elucidated solvation‐shell properties, energy barriers for abstraction reactions and the influence of isotope substitution. Experimental techniques such as time‐resolved spectroscopy and kinetic measurements complement these simulations, offering insights into radical generation rates, transient intermediates and the coupling between vibrational modes of water and •OH. Together, these studies define a comprehensive picture of how •OH forms, migrates and reacts in aqueous environments, informing applications ranging from water treatment to radiation biology.

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Hydroxyl Radical Dynamics in Aqueous Solutions publication trend

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Technical terms

Hydroxyl radical (•OH): A highly reactive oxygen species in which an unpaired electron resides on an oxygen atom.

Solvation shell: The structured layer of solvent molecules directly surrounding a solute or reactive species.

Molecular dynamics simulation: A computational method that models the motion of atoms and molecules over time under Newtonian mechanics.

Voronoi polyhedron: A geometric construct partitioning space into regions around each particle, used to analyse local neighbourhoods in fluids.

Hydrogen abstraction: A chemical reaction in which a radical removes a hydrogen atom from a substrate, forming a new radical centre.

References

1. 3D Characterization of the Molecular Neighborhood of •OH Radical in High Temperature Water by MD Simulation and Voronoi Polyhedra. International Journal of Molecular Sciences (2023).
2. Analyzing hydroxyl radical accessibility related to hydrogen abstraction in a DNA sugar moiety using molecular dynamics simulations. AIP Advances (2024).