Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model.

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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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Detalles Bibliográficos
Autores principales: Constantin, J.G., Fris, A.R., Appignanesi, G., Carignano, M., Szleifer, I., Corti, H.
Formato: JOUR
Lenguaje:English
Materias:
ice
article
hydrogen bond
molecular dynamics
probability
temperature
Hydrogen Bonding
Ice
Molecular Dynamics Simulation
Probability
Temperature
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_1292895X_v34_n11_p126_Constantin
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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.

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