Classical molecular-dynamics simulation of the hydroxyl radical in water

Mario G. Campo, J. Raul Grigera
2005 Journal of Chemical Physics  
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more » ... of supercritical water and benzene We have studied the hydration and diffusion of the hydroxyl radical OH 0 in water using classical molecular dynamics. We report the atomic radial distribution functions, hydrogen-bond distributions, angular distribution functions, and lifetimes of the hydration structures. The most frequent hydration structure in the OH 0 has one water molecule bound to the OH 0 oxygen ͑57% of the time͒, and one water molecule bound to the OH 0 hydrogen ͑88% of the time͒. In the hydrogen bonds between the OH 0 and the water that surrounds it the OH 0 acts mainly as proton donor. These hydrogen bonds take place in a low percentage, indicating little adaptability of the molecule to the structure of the solvent. All hydration structures of the OH 0 have shorter lifetimes than those corresponding to the hydration structures of the water molecule. The value of the diffusion coefficient of the OH 0 obtained from the simulation was 7.1ϫ 10 −9 m 2 s −1 , which is higher than those of the water and the OH − .
doi:10.1063/1.2013253 pmid:16164312 fatcat:e6afsnummvdclg3akr7jpkg3iy