Bayesian Estimation of the Hydroxyl Radical Diffusion Coefficient at Low Temperature and High Pressure from Atomistic Molecular Dynamics
Applications
2021-12-08 v1 Chemical Physics
Abstract
The hydroxyl radical is the primary reactive oxygen species produced by the radiolysis of water, and is a significant source of radiation damage to living organisms. Mobility of the hydroxyl radical at low temperatures and/or high pressures is hence a potentially important factor in determining the challenges facing psychrophilic and/or barophilic organisms in high-radiation environments (e.g., ice-interface or undersea environments in which radiative heating is a potential heat and energy source). Here, we estimate the diffusion coefficient for the hydroxyl radical in aqueous solution, using a hierarchical Bayesian model based on atomistic molecular dynamics trajectories in TIP4P/2005 water over a range of temperatures and pressures.
Cite
@article{arxiv.2108.11511,
title = {Bayesian Estimation of the Hydroxyl Radical Diffusion Coefficient at Low Temperature and High Pressure from Atomistic Molecular Dynamics},
author = {Carter T. Butts and Rachel W. Martin},
journal= {arXiv preprint arXiv:2108.11511},
year = {2021}
}