Classical molecular-dynamics simulation of the hydroxyl radical in water

Authors
Campo, M.G.; Grigera, J.R.
Publication Year
2005
Language
English
Format
article
Status
Published version
Description
We have studied the hydration and diffusion of the hydroxyl radical O H0 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 O H0 has one water molecule bound to the O H0 oxygen (57% of the time), and one water molecule bound to the O H0 hydrogen (88% of the time). In the hydrogen bonds between the O H0 and the water that surrounds it the O H0 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 O H0 have shorter lifetimes than those corresponding to the hydration structures of the water molecule. The value of the diffusion coefficient of the O H0 obtained from the simulation was 7.1× 10-9 m2 s-1, which is higher than those of the water and the O H-. © 2005 American Institute of Physics.
Source
J Chem Phys 2005;123(8)
Subject
Angular distribution functions
Atomic radial distribution functions
Hydroxyl radicals
Water molecules
Computer simulation
Diffusion
Hydrogen bonds
Molecular dynamics
Solvents
Water
Free radicals
Access level
Open access
License
http://creativecommons.org/licenses/by/2.5/ar
Repository
Biblioteca Digital (UBA-FCEN)
Institution
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identifier
paperaa:paper_00219606_v123_n8_p_Campo