Structural transitions and dipole moment of water clusters (H 2 O) n=4-100
The properties of water clusters (H 2 O) n over a broad range of sizes (n=4-100) were studied by microcanonical parallel tempering Monte Carlo and replica exchange molecular dynamics simulations at temperatures between 20 and 300 K, with special emphasis in the understanding of relation between the...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v133_n2_p_GelmanConstantin |
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todo:paper_00219606_v133_n2_p_GelmanConstantin2023-10-03T14:24:20Z Structural transitions and dipole moment of water clusters (H 2 O) n=4-100 Gelman-Constantin, J. Carignano, M.A. Szleifer, I. Marceca, E.J. Corti, H.R. Heat capacities Ice water MONTE CARLO Parallel tempering Replica-exchange molecular dynamics simulations Structural transitions Total dipole moments Water cluster Water interactions Electric dipole moments Electric fields Molecular dynamics Dipole moment water article chemistry molecular dynamics Monte Carlo method temperature Molecular Dynamics Simulation Monte Carlo Method Temperature Water The properties of water clusters (H 2 O) n over a broad range of sizes (n=4-100) were studied by microcanonical parallel tempering Monte Carlo and replica exchange molecular dynamics simulations at temperatures between 20 and 300 K, with special emphasis in the understanding of relation between the structural transitions and dipole behavior. The effect of the water interaction potential was analyzed using six nonpolarizable models, but more extensive calculations were performed using the TIP4P-ice water model. We find that, in general, the dipole moment of the cluster increases significantly as the cluster melts, suggesting that it could be used to discriminate between the solidlike and liquidlike phases. The effect of a moderate electric field on the cluster heat capacity and total dipole moment was found to be negligible. © 2010 American Institute of Physics. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v133_n2_p_GelmanConstantin |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Heat capacities Ice water MONTE CARLO Parallel tempering Replica-exchange molecular dynamics simulations Structural transitions Total dipole moments Water cluster Water interactions Electric dipole moments Electric fields Molecular dynamics Dipole moment water article chemistry molecular dynamics Monte Carlo method temperature Molecular Dynamics Simulation Monte Carlo Method Temperature Water |
| spellingShingle |
Heat capacities Ice water MONTE CARLO Parallel tempering Replica-exchange molecular dynamics simulations Structural transitions Total dipole moments Water cluster Water interactions Electric dipole moments Electric fields Molecular dynamics Dipole moment water article chemistry molecular dynamics Monte Carlo method temperature Molecular Dynamics Simulation Monte Carlo Method Temperature Water Gelman-Constantin, J. Carignano, M.A. Szleifer, I. Marceca, E.J. Corti, H.R. Structural transitions and dipole moment of water clusters (H 2 O) n=4-100 |
| topic_facet |
Heat capacities Ice water MONTE CARLO Parallel tempering Replica-exchange molecular dynamics simulations Structural transitions Total dipole moments Water cluster Water interactions Electric dipole moments Electric fields Molecular dynamics Dipole moment water article chemistry molecular dynamics Monte Carlo method temperature Molecular Dynamics Simulation Monte Carlo Method Temperature Water |
| description |
The properties of water clusters (H 2 O) n over a broad range of sizes (n=4-100) were studied by microcanonical parallel tempering Monte Carlo and replica exchange molecular dynamics simulations at temperatures between 20 and 300 K, with special emphasis in the understanding of relation between the structural transitions and dipole behavior. The effect of the water interaction potential was analyzed using six nonpolarizable models, but more extensive calculations were performed using the TIP4P-ice water model. We find that, in general, the dipole moment of the cluster increases significantly as the cluster melts, suggesting that it could be used to discriminate between the solidlike and liquidlike phases. The effect of a moderate electric field on the cluster heat capacity and total dipole moment was found to be negligible. © 2010 American Institute of Physics. |
| format |
JOUR |
| author |
Gelman-Constantin, J. Carignano, M.A. Szleifer, I. Marceca, E.J. Corti, H.R. |
| author_facet |
Gelman-Constantin, J. Carignano, M.A. Szleifer, I. Marceca, E.J. Corti, H.R. |
| author_sort |
Gelman-Constantin, J. |
| title |
Structural transitions and dipole moment of water clusters (H 2 O) n=4-100 |
| title_short |
Structural transitions and dipole moment of water clusters (H 2 O) n=4-100 |
| title_full |
Structural transitions and dipole moment of water clusters (H 2 O) n=4-100 |
| title_fullStr |
Structural transitions and dipole moment of water clusters (H 2 O) n=4-100 |
| title_full_unstemmed |
Structural transitions and dipole moment of water clusters (H 2 O) n=4-100 |
| title_sort |
structural transitions and dipole moment of water clusters (h 2 o) n=4-100 |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v133_n2_p_GelmanConstantin |
| work_keys_str_mv |
AT gelmanconstantinj structuraltransitionsanddipolemomentofwaterclustersh2on4100 AT carignanoma structuraltransitionsanddipolemomentofwaterclustersh2on4100 AT szleiferi structuraltransitionsanddipolemomentofwaterclustersh2on4100 AT marcecaej structuraltransitionsanddipolemomentofwaterclustersh2on4100 AT cortihr structuraltransitionsanddipolemomentofwaterclustersh2on4100 |
| _version_ |
1807319641153863680 |