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 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 tw...

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Detalles Bibliográficos
Autores principales: Gelman Constantin, J., Rodriguez Fris, A., Appignanesi, G., Carignano, M., Szleifer, I., Corti, H.
Formato: JOUR
Materias:
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
Molecular Dynamics Simulation
Probability
Temperature
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_12928941_v34_n11_p_GelmanConstantin
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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