Classical molecular-dynamics simulation of the hydroxyl radical in water

En:

J Chem Phys 2005;123(8)

Fecha:

2005

Formato:

application/pdf

Tipo de documento:

info:eu-repo/semantics/article
info:ar-repo/semantics/artículo
info:eu-repo/semantics/publishedVersion

Idioma:

eng

Descriptores:

Angular distribution functions -  Atomic radial distribution functions -  Hydroxyl radicals -  Water molecules -  Computer simulation -  Diffusion -  Hydrogen bonds -  Molecular dynamics -  Solvents

Descripción:

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.

Identificador(es):

http://hdl.handle.net/20.500.12110/paper_00219606_v123_n8_p_Campo

Derechos:

info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar