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 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...
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| Otros Autores: | , , , , |
| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
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2011
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| Acceso en línea: | Registro en Scopus Handle Registro en la Biblioteca Digital |
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| LEADER | 02744caa a22004697a 4500 | ||
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| 001 | PAPER-10207 | ||
| 003 | AR-BaUEN | ||
| 005 | 20241202091220.0 | ||
| 008 | 140217s2011 xx ||||fo|||| 00| 0 eng|d | ||
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| 024 | 7 | |2 pubmed |a 22113397 | |
| 024 | 7 | |2 cas |a Ice | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Constantin, J.G. | |
| 245 | 1 | 0 | |a Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model. |
| 260 | |c 2011 | ||
| 270 | 1 | 0 | |m Constantin, J.G. |
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a 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. |l eng | |
| 593 | |a 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. | ||
| 690 | 1 | 0 | |a ICE |
| 690 | 1 | 0 | |a ARTICLE |
| 690 | 1 | 0 | |a HYDROGEN BOND |
| 690 | 1 | 0 | |a MOLECULAR DYNAMICS |
| 690 | 1 | 0 | |a PROBABILITY |
| 690 | 1 | 0 | |a TEMPERATURE |
| 690 | 1 | 0 | |a HYDROGEN BONDING |
| 690 | 1 | 0 | |a ICE |
| 690 | 1 | 0 | |a MOLECULAR DYNAMICS SIMULATION |
| 690 | 1 | 0 | |a PROBABILITY |
| 690 | 1 | 0 | |a TEMPERATURE |
| 700 | 1 | |a Fris, A.R. | |
| 700 | 1 | |a Appignanesi, G. | |
| 700 | 1 | |a Carignano, Marcelo Andrés | |
| 700 | 1 | |a Szleifer, I. | |
| 700 | 1 | |a Corti, H. | |
| 773 | 0 | |d 2011 |g v. 34 |h pp. 126 |k n. 11 |p Eur Phys J E Soft Matter |x 1292895X |t The European physical journal. E, Soft matter | |
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| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_1292895X_v34_n11_p126_Constantin |x handle |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1292895X_v34_n11_p126_Constantin |x registro |y Registro en la Biblioteca Digital |
| 961 | |a paper_1292895X_v34_n11_p126_Constantin |b paper |c PE | ||
| 962 | |a info:eu-repo/semantics/article |a info:ar-repo/semantics/artículo |b info:eu-repo/semantics/publishedVersion | ||