Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.provenance | Facultad de Ciencias Exactas y Naturales de la UBA | - |
| dc.contributor | Campo, M.G. | - |
| dc.contributor | Grigera, J.R. | - |
| dc.creator | Campo, M.G. | - |
| dc.creator | Grigera, J.R. | - |
| dc.date.accessioned | 2018-05-04T22:02:07Z | - |
| dc.date.accessioned | 2018-05-28T15:47:51Z | - |
| dc.date.available | 2018-05-04T22:02:07Z | - |
| dc.date.available | 2018-05-28T15:47:51Z | - |
| dc.date.issued | 2005 | - |
| dc.identifier.uri | http://10.0.0.11:8080/jspui/handle/bnmm/68369 | - |
| dc.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. | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.rights | info:eu-repo/semantics/openAccess | - |
| dc.rights | http://creativecommons.org/licenses/by/2.5/ar | - |
| dc.source | J Chem Phys 2005;123(8) | - |
| dc.source.uri | http://digital.bl.fcen.uba.ar/Download/paper/paper_00219606_v123_n8_p_Campo.pdf | - |
| dc.subject | Angular distribution functions | - |
| dc.subject | Atomic radial distribution functions | - |
| dc.subject | Hydroxyl radicals | - |
| dc.subject | Water molecules | - |
| dc.subject | Computer simulation | - |
| dc.subject | Diffusion | - |
| dc.subject | Hydrogen bonds | - |
| dc.subject | Molecular dynamics | - |
| dc.subject | Solvents | - |
| dc.subject | Water | - |
| dc.subject | Free radicals | - |
| dc.title | Classical molecular-dynamics simulation of the hydroxyl radical in water | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:ar-repo/semantics/artículo | - |
| dc.type | info:eu-repo/semantics/publishedVersion | - |
| Aparece en las colecciones: | FCEN - Facultad de Ciencias Exactas y Naturales. UBA | |
Ficheros en este ítem:
No hay ficheros asociados a este ítem.