Artículo
Gelman Constantin, J.; Rodriguez Fris, A.; Appignanesi, G.; Carignano, M.; Szleifer, I.; Corti, H. "Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model" (2011) European Physical Journal E. 34(11)
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Abstract:
The structure of water clusters (H 2O) n (n = 40-200) and bulk water were examined by molecular dynamics simulations using the TIP4P-ice water model. The analysis of the low-temperature structures in terms of the local structure index (LSI) showed a bimodal distribution. This finding supports the two-state picture derived from the analysis of the inherent dynamics of bulk SPC/E water. The water molecules at the outer interface of the coldest clusters are more structured than those in the inner core. The geometrical constraint of the interface forces the surface molecules to lose one neighbor and adopt a local angular distribution of hydrogen bonds resembling that found in the basal plane of ice Ih. © EDP Sciences / Società Italiana di Fisica / Springer-Verlag 2011.
Registro:
| Documento: | Artículo |
| Título: | Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model |
| Autor: | Gelman Constantin, J.; Rodriguez Fris, A.; Appignanesi, G.; Carignano, M.; Szleifer, I.; Corti, H. |
| Filiación: | Instituto de Quimica Fisica de los Materiales, Medio Ambiente y Energia (INQUIMAE), Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellon II, Ciudad Universitaria, C1428EGA Buenos Aires, Argentina Área de Fisicoquímica, Departamento de Química and INQUISUR-UNS-CONICET, Universidad Nacional del Sur, Avenida Alem 1253, 8000-Bahía Blanca, Argentina Department of Biomedical Engineering, 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), B1650KNA San Martín, Buenos Aires, Argentina |
| Palabras clave: | Basal planes; Bimodal distribution; Bulk water; Geometrical constraints; Ice model; Ice water; Inner core; Interface forces; Local structure; Low-temperature structure; Molecular dynamics simulations; SPC/E water; Supercooled water; Surface molecules; Two-state; Water cluster; Water molecule; Angular distribution; Computer simulation; Dynamics; Hydrogen bonds; Molecular dynamics; Molecules; Ice; ice; article; hydrogen bond; molecular dynamics; probability; temperature; Hydrogen Bonding; Ice; Molecular Dynamics Simulation; Probability; Temperature |
| Año: | 2011 |
| Volumen: | 34 |
| Número: | 11 |
| DOI: | http://dx.doi.org/10.1140/epje/i2011-11126-4 |
| Título revista: | European Physical Journal E |
| Título revista abreviado: | Eur. Phys. J. E |
| ISSN: | 12928941 |
| CAS: | Ice |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_12928941_v34_n11_p_GelmanConstantin |
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Citas:
---------- APA ----------
Gelman Constantin, J., Rodriguez Fris, A., Appignanesi, G., Carignano, M., Szleifer, I. & Corti, H. (2011) . Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model. European Physical Journal E, 34(11).http://dx.doi.org/10.1140/epje/i2011-11126-4
---------- CHICAGO ----------
Gelman Constantin, J., Rodriguez Fris, A., Appignanesi, G., Carignano, M., Szleifer, I., Corti, H. "Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model" . European Physical Journal E 34, no. 11 (2011).http://dx.doi.org/10.1140/epje/i2011-11126-4
---------- MLA ----------
Gelman Constantin, J., Rodriguez Fris, A., Appignanesi, G., Carignano, M., Szleifer, I., Corti, H. "Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model" . European Physical Journal E, vol. 34, no. 11, 2011.http://dx.doi.org/10.1140/epje/i2011-11126-4
---------- VANCOUVER ----------
Gelman Constantin, J., Rodriguez Fris, A., Appignanesi, G., Carignano, M., Szleifer, I., Corti, H. Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model. Eur. Phys. J. E. 2011;34(11).http://dx.doi.org/10.1140/epje/i2011-11126-4
