INVESTIGADORES
APPIGNANESI Gustavo Adrian
artículos
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/es:
J. GELMAN CONSTANTIN; J. A. RODRIGUEZ FRIS; G. A. APPIGNANESI; M. A. CARIGNANO; I. SZLEIFER; H. R. CORTI
Revista:
EUROPEAN PHYSICAL JOURNAL E
Editorial:
EDP Sciences, Società Italiana di Fisica and Springer-Verlag
Referencias:
Lugar: BERLIN; Año: 2011 vol. 34 p. 126 - 130
ISSN:
1292-8941
Resumen:
The structure of water clusters (H2O)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.
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.
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.