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Analysis of the hydrogen bonding and vibrational spectra of supercritical model water by molecular dynamics simulations

Autor
Marti, J.
Tipus d'activitat
Article en revista
Revista
Journal of chemical physics
Data de publicació
1999-04
Volum
110
Número
14
Pàgina inicial
6876
Pàgina final
6886
DOI
https://doi.org/10.1063/1.478593 Obrir en finestra nova
URL
https://aip.scitation.org/doi/10.1063/1.478593 Obrir en finestra nova
Resum
The properties of hydrogen bond networks in ambient, supercritical, and stretched model water at temperatures between 573 K and 873 K and densities between 0.1 g/cm3 and 1 g/cm3 have been investigated by molecular dynamics simulation. A flexible simple point charged pair potential model has been used and, after comparing two hydrogen bond definitions, a pure geometrical criterion has been employed. The structure found agrees well with recent experimental data. The presence of hydrogen bonds has ...
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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