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 https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v123_n8_p_Campo_oai |
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I28-R145-paper_00219606_v123_n8_p_Campo_oai2024-08-16 Campo, M.G. Grigera, J.R. 2005 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. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v123_n8_p_Campo eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2005;123(8) Angular distribution functions Atomic radial distribution functions Hydroxyl radicals Water molecules Computer simulation Diffusion Hydrogen bonds Molecular dynamics Solvents Water Free radicals Classical molecular-dynamics simulation of the hydroxyl radical in water info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v123_n8_p_Campo_oai |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-145 |
| collection |
Repositorio Digital de la Universidad de Buenos Aires (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 https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v123_n8_p_Campo_oai |
| work_keys_str_mv |
AT campomg classicalmoleculardynamicssimulationofthehydroxylradicalinwater AT grigerajr classicalmoleculardynamicssimulationofthehydroxylradicalinwater |
| _version_ |
1809357065714401280 |