Artículo
Constantin, J.G.; Fris, A.R.; 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) The European physical journal. E, Soft matter. 34(11):126
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Abstract:
The structure of water clusters (H(2)O)(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.
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: | Constantin, J.G.; Fris, A.R.; Appignanesi, G.; Carignano, M.; Szleifer, I.; Corti, H. |
| Filiación: | Instituto de Química Física de los Materiales, Medio Ambiente y Energía (INQUIMAE), Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina. |
| Idioma: | Inglés |
| Palabras clave: | ice; article; hydrogen bond; molecular dynamics; probability; temperature; Hydrogen Bonding; Ice; Molecular Dynamics Simulation; Probability; Temperature |
| Año: | 2011 |
| Volumen: | 34 |
| Número: | 11 |
| Página de inicio: | 126 |
| Título revista: | The European physical journal. E, Soft matter |
| Título revista abreviado: | Eur Phys J E Soft Matter |
| ISSN: | 1292895X |
| CAS: | Ice |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1292895X_v34_n11_p126_Constantin |
Citas:
---------- APA ----------
Constantin, J.G., Fris, A.R., 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. The European physical journal. E, Soft matter, 34(11), 126.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1292895X_v34_n11_p126_Constantin [ ]
---------- CHICAGO ----------
Constantin, J.G., Fris, A.R., 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." The European physical journal. E, Soft matter 34, no. 11 (2011) : 126.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1292895X_v34_n11_p126_Constantin [ ]
---------- MLA ----------
Constantin, J.G., Fris, A.R., 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." The European physical journal. E, Soft matter, vol. 34, no. 11, 2011, pp. 126.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1292895X_v34_n11_p126_Constantin [ ]
---------- VANCOUVER ----------
Constantin, J.G., Fris, A.R., 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 Soft Matter. 2011;34(11):126.Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1292895X_v34_n11_p126_Constantin [ ]
