Classical molecular-dynamics simulation of the hydroxyl radical in water
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 hydratio...
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| Formato: | Artículo publishedVersion |
| Lenguaje: | Inglés |
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2005
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v123_n8_p_Campo |
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paperaa:paper_00219606_v123_n8_p_Campo2023-06-12T16:43:14Z Classical molecular-dynamics simulation of the hydroxyl radical in water J Chem Phys 2005;123(8) Campo, M.G. Grigera, J.R. Angular distribution functions Atomic radial distribution functions Hydroxyl radicals Water molecules Computer simulation Diffusion Hydrogen bonds Molecular dynamics Solvents Water Free radicals 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. 2005 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v123_n8_p_Campo |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| language |
Inglés |
| orig_language_str_mv |
eng |
| topic |
Angular distribution functions Atomic radial distribution functions Hydroxyl radicals Water molecules Computer simulation Diffusion Hydrogen bonds Molecular dynamics Solvents Water Free radicals |
| spellingShingle |
Angular distribution functions Atomic radial distribution functions Hydroxyl radicals Water molecules Computer simulation Diffusion Hydrogen bonds Molecular dynamics Solvents Water Free radicals Campo, M.G. Grigera, J.R. Classical molecular-dynamics simulation of the hydroxyl radical in water |
| topic_facet |
Angular distribution functions Atomic radial distribution functions Hydroxyl radicals Water molecules Computer simulation Diffusion Hydrogen bonds Molecular dynamics Solvents Water Free radicals |
| 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. |
| format |
Artículo Artículo publishedVersion |
| author |
Campo, M.G. Grigera, J.R. |
| author_facet |
Campo, M.G. Grigera, J.R. |
| author_sort |
Campo, M.G. |
| title |
Classical molecular-dynamics simulation of the hydroxyl radical in water |
| title_short |
Classical molecular-dynamics simulation of the hydroxyl radical in water |
| title_full |
Classical molecular-dynamics simulation of the hydroxyl radical in water |
| title_fullStr |
Classical molecular-dynamics simulation of the hydroxyl radical in water |
| title_full_unstemmed |
Classical molecular-dynamics simulation of the hydroxyl radical in water |
| title_sort |
classical molecular-dynamics simulation of the hydroxyl radical in water |
| publishDate |
2005 |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v123_n8_p_Campo |
| work_keys_str_mv |
AT campomg classicalmoleculardynamicssimulationofthehydroxylradicalinwater AT grigerajr classicalmoleculardynamicssimulationofthehydroxylradicalinwater |
| _version_ |
1769810318510260224 |