Simulation of high-density water: its glass transition for various water models.
High-density amorphous water is simulated by use of isothermal-isobaric molecular dynamics at a pressure of 0.3 GPa making use of several water models (SPC/E, TIP3P, TIP4P variants, and TIP5P). Heating/cooling cycles are performed in the temperature range 80-280 K and quantities like density, total energy, and mobility are analysed. Raw data as well as the glass transition temperatures Tg observed in our studies depend on the water model used as well as on the treatment of intramolecular bonds and angles. However, a clear-cut evidence for the occurrence of a glass-to-liquid transition is found in all cases. Thus, all models indicate that high-density amorphous ice found experimentally may be a low-temperature proxy of an ultraviscous high-density liquid.
Department of Physical Chemistry, University of Vienna, Währinger Str. 42, A-1090 Wien, Austria.
Martin
M
Jehser
Department of Physical Chemistry, University of Vienna, Währinger Str. 42, A-1090 Wien, Austria.
Markus
M
Seidl
Department of Physical Chemistry, University of Vienna, Währinger Str. 42, A-1090 Wien, Austria.
Clemens
C
Rauer
Institute of Physical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
Thomas
T
Loerting
Department of Physical Chemistry, University of Vienna, Währinger Str. 42, A-1090 Wien, Austria.
Gerhard
G
Zifferer