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The hydroxyl radical is the primary reactive oxygen species produced by theradiolysis of water, and is a significant source of radiation damage to livingorganisms. Mobility of the hydroxyl radical at low temperatures and/or highpressures is hence a potentially important factor in determining the challengesfacing psychrophilic and/or barophilic organisms in high-radiation environments(e.g., ice-interface or undersea environments in which radiative heating is apotential heat and energy source). Here, we estimate the diffusion coefficientfor the hydroxyl radical in aqueous solution, using a hierarchical Bayesianmodel based on atomistic molecular dynamics trajectories in TIP4P/2005 waterover a range of temperatures and pressures.

Bayesian Estimation of the Hydroxyl Radical Diffusion Coefficient at Low Temperature and High Pressure from Atomistic Molecular Dynamics