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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" (2010) Journal of Chemical Physics. 133(2)
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Abstract:

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.

Registro:

Documento: Artículo
Título:Structural transitions and dipole moment of water clusters (H 2 O) n=4-100
Autor:Gelman-Constantin, J.; Carignano, M.A.; Szleifer, I.; Marceca, E.J.; Corti, H.R.
Filiación:Instituto de Química Física de Los Materiales, Medio Ambiente y Energía (INQUIMAE), Ciudad Universitaria, C1428EGA Buenos Aires, Argentina
Department of Biomedical Engineering and Chemistry of Life Processes Institute, Northwestern University, 2145 Sheridan Rd., Evanston, IL 60208, United States
Departamento de Física de Materia Condensada, Centro Atómico Constituyentes, Comisión Nacional de Energía Atómica (CNEA), San Martín, B1650KNA Buenos Aires, Argentina
Palabras clave: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
Año:2010
Volumen:133
Número:2
DOI: http://dx.doi.org/10.1063/1.3455716
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
CAS:water, 7732-18-5; Water, 7732-18-5
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v133_n2_p_GelmanConstantin

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Citas:

---------- APA ----------
Gelman-Constantin, J., Carignano, M.A., Szleifer, I., Marceca, E.J. & Corti, H.R. (2010) . Structural transitions and dipole moment of water clusters (H 2 O) n=4-100. Journal of Chemical Physics, 133(2).
http://dx.doi.org/10.1063/1.3455716
---------- CHICAGO ----------
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" . Journal of Chemical Physics 133, no. 2 (2010).
http://dx.doi.org/10.1063/1.3455716
---------- MLA ----------
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" . Journal of Chemical Physics, vol. 133, no. 2, 2010.
http://dx.doi.org/10.1063/1.3455716
---------- VANCOUVER ----------
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. J Chem Phys. 2010;133(2).
http://dx.doi.org/10.1063/1.3455716