Computer simulation study of HNO 3 dissociation in aqueous clusters
Hybrid quantum-classical molecular-dynamics simulations were performed for the dissociation process of HNO3 in aqueous clusters containing up to n=124 water molecules. By circumscribing the HNO3 and one water molecule within the quantum region, no dissociation was observed, even for the largest clus...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00092614_v326_n5-6_p509_Elola |
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todo:paper_00092614_v326_n5-6_p509_Elola2023-10-03T14:08:17Z Computer simulation study of HNO 3 dissociation in aqueous clusters Elola, M.D. Marceca, E.J. Laria, D. Estrin, D.A. Hybrid quantum-classical molecular-dynamics simulations were performed for the dissociation process of HNO3 in aqueous clusters containing up to n=124 water molecules. By circumscribing the HNO3 and one water molecule within the quantum region, no dissociation was observed, even for the largest cluster considered, in which the process is expected to be spontaneous. Incorporation of two additional water molecules into the quantum sub-system was necessary to observe the proton transfer. Ionic dissociation takes place for n=124 and n=10, but not for the n=3 case, confirming that the threshold cluster size for dissociation is intermediate between the last two values. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00092614_v326_n5-6_p509_Elola |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
Hybrid quantum-classical molecular-dynamics simulations were performed for the dissociation process of HNO3 in aqueous clusters containing up to n=124 water molecules. By circumscribing the HNO3 and one water molecule within the quantum region, no dissociation was observed, even for the largest cluster considered, in which the process is expected to be spontaneous. Incorporation of two additional water molecules into the quantum sub-system was necessary to observe the proton transfer. Ionic dissociation takes place for n=124 and n=10, but not for the n=3 case, confirming that the threshold cluster size for dissociation is intermediate between the last two values. |
| format |
JOUR |
| author |
Elola, M.D. Marceca, E.J. Laria, D. Estrin, D.A. |
| spellingShingle |
Elola, M.D. Marceca, E.J. Laria, D. Estrin, D.A. Computer simulation study of HNO 3 dissociation in aqueous clusters |
| author_facet |
Elola, M.D. Marceca, E.J. Laria, D. Estrin, D.A. |
| author_sort |
Elola, M.D. |
| title |
Computer simulation study of HNO 3 dissociation in aqueous clusters |
| title_short |
Computer simulation study of HNO 3 dissociation in aqueous clusters |
| title_full |
Computer simulation study of HNO 3 dissociation in aqueous clusters |
| title_fullStr |
Computer simulation study of HNO 3 dissociation in aqueous clusters |
| title_full_unstemmed |
Computer simulation study of HNO 3 dissociation in aqueous clusters |
| title_sort |
computer simulation study of hno 3 dissociation in aqueous clusters |
| url |
http://hdl.handle.net/20.500.12110/paper_00092614_v326_n5-6_p509_Elola |
| work_keys_str_mv |
AT elolamd computersimulationstudyofhno3dissociationinaqueousclusters AT marcecaej computersimulationstudyofhno3dissociationinaqueousclusters AT lariad computersimulationstudyofhno3dissociationinaqueousclusters AT estrinda computersimulationstudyofhno3dissociationinaqueousclusters |
| _version_ |
1807322091277516800 |