Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters
Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H2O]n are investigated using Molecular Dynamics experiments. Three different aggregate sizes were analyzed: n = 10, 21 and 125. The simulation experiments were performed...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01677322_v136_n3_p317_Galvagno |
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todo:paper_01677322_v136_n3_p317_Galvagno2023-10-03T15:05:17Z Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters Galvagno, M. Laria, D. Rodriguez, J. Molecular Dynamics Proton solvation Water clusters Agglomeration Hamiltonians Molecular dynamics Molecular structure Proton transfer Solvation Aggregate sizes Liquid-like nanoclusters Proton solvation Water clusters Nanoclusters Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H2O]n are investigated using Molecular Dynamics experiments. Three different aggregate sizes were analyzed: n = 10, 21 and 125. The simulation experiments were performed using a multistate empirical valence bond Hamiltonian model. While in the smallest aggregates the proton occupies a central position, the stable solvation environments for n = 21 and 125 are located at the cluster boundaries. In all cases, the structure of the closest solvation shell of the excess charge remains practically unchanged and coincides with that observed in bulk water. Compared to results obtained in bulk, the computed rates for proton transfer in clusters are between one and two orders of magnitude slower, and tend to increase for larger cluster sizes. © 2007 Elsevier B.V. All rights reserved. Fil:Laria, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Rodriguez, J. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01677322_v136_n3_p317_Galvagno |
| institution |
Universidad de Buenos Aires |
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I-28 |
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R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Molecular Dynamics Proton solvation Water clusters Agglomeration Hamiltonians Molecular dynamics Molecular structure Proton transfer Solvation Aggregate sizes Liquid-like nanoclusters Proton solvation Water clusters Nanoclusters |
| spellingShingle |
Molecular Dynamics Proton solvation Water clusters Agglomeration Hamiltonians Molecular dynamics Molecular structure Proton transfer Solvation Aggregate sizes Liquid-like nanoclusters Proton solvation Water clusters Nanoclusters Galvagno, M. Laria, D. Rodriguez, J. Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters |
| topic_facet |
Molecular Dynamics Proton solvation Water clusters Agglomeration Hamiltonians Molecular dynamics Molecular structure Proton transfer Solvation Aggregate sizes Liquid-like nanoclusters Proton solvation Water clusters Nanoclusters |
| description |
Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H2O]n are investigated using Molecular Dynamics experiments. Three different aggregate sizes were analyzed: n = 10, 21 and 125. The simulation experiments were performed using a multistate empirical valence bond Hamiltonian model. While in the smallest aggregates the proton occupies a central position, the stable solvation environments for n = 21 and 125 are located at the cluster boundaries. In all cases, the structure of the closest solvation shell of the excess charge remains practically unchanged and coincides with that observed in bulk water. Compared to results obtained in bulk, the computed rates for proton transfer in clusters are between one and two orders of magnitude slower, and tend to increase for larger cluster sizes. © 2007 Elsevier B.V. All rights reserved. |
| format |
JOUR |
| author |
Galvagno, M. Laria, D. Rodriguez, J. |
| author_facet |
Galvagno, M. Laria, D. Rodriguez, J. |
| author_sort |
Galvagno, M. |
| title |
Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters |
| title_short |
Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters |
| title_full |
Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters |
| title_fullStr |
Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters |
| title_full_unstemmed |
Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters |
| title_sort |
structural and dynamical characteristics of mesoscopic h+[h2o]n clusters |
| url |
http://hdl.handle.net/20.500.12110/paper_01677322_v136_n3_p317_Galvagno |
| work_keys_str_mv |
AT galvagnom structuralanddynamicalcharacteristicsofmesoscopichh2onclusters AT lariad structuralanddynamicalcharacteristicsofmesoscopichh2onclusters AT rodriguezj structuralanddynamicalcharacteristicsofmesoscopichh2onclusters |
| _version_ |
1782029889651605504 |