Artículo
Campo, M.G.; Grigera, J.R. "Classical molecular-dynamics simulation of the hydroxyl radical in water" (2005) Journal of Chemical Physics. 123(8)
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Abstract:
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.
Registro:
| Documento: | Artículo |
| Título: | Classical molecular-dynamics simulation of the hydroxyl radical in water |
| Autor: | Campo, M.G.; Grigera, J.R. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de La Pampa, Santa Rosa, Argentina Instituto de Física de Líquidos y Sistemas Biológicos (IFLYSIB), Universidad Nacional de la Plata (UNLP), Comisión de Investigaciones Científicas de la Provincia de Buenos Aires (CIC), B1900BTE, La Plata, Argentina |
| Idioma: | Inglés |
| Palabras clave: | Angular distribution functions; Atomic radial distribution functions; Hydroxyl radicals; Water molecules; Computer simulation; Diffusion; Hydrogen bonds; Molecular dynamics; Solvents; Water; Free radicals |
| Año: | 2005 |
| Volumen: | 123 |
| Número: | 8 |
| Número de artículo: | 084507 |
| DOI: | http://dx.doi.org/10.1063/1.2013253 |
| Título revista: | Journal of Chemical Physics |
| Título revista abreviado: | J Chem Phys |
| ISSN: | 00219606 |
| CODEN: | JCPSA |
| PDF: | https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v123_n8_p_Campo.pdf |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v123_n8_p_Campo |
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Citas:
---------- APA ----------
Campo, M.G. & Grigera, J.R. (2005) . Classical molecular-dynamics simulation of the hydroxyl radical in water. Journal of Chemical Physics, 123(8).http://dx.doi.org/10.1063/1.2013253
---------- CHICAGO ----------
Campo, M.G., Grigera, J.R. "Classical molecular-dynamics simulation of the hydroxyl radical in water" . Journal of Chemical Physics 123, no. 8 (2005).http://dx.doi.org/10.1063/1.2013253
---------- MLA ----------
Campo, M.G., Grigera, J.R. "Classical molecular-dynamics simulation of the hydroxyl radical in water" . Journal of Chemical Physics, vol. 123, no. 8, 2005.http://dx.doi.org/10.1063/1.2013253
---------- VANCOUVER ----------
Campo, M.G., Grigera, J.R. Classical molecular-dynamics simulation of the hydroxyl radical in water. J Chem Phys. 2005;123(8).http://dx.doi.org/10.1063/1.2013253
