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.
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7 April 2014
Research Article|
April 04 2014
Simulation of high-density water: Its glass transition for various water models
Martin Jehser;
Martin Jehser
1Department of Physical Chemistry,
University of Vienna
, Währinger Str. 42, A-1090 Wien, Austria
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Markus Seidl;
Markus Seidl
1Department of Physical Chemistry,
University of Vienna
, Währinger Str. 42, A-1090 Wien, Austria
2Institute of Physical Chemistry,
University of Innsbruck
, Innrain 52a, A-6020 Innsbruck, Austria
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Clemens Rauer;
Clemens Rauer
1Department of Physical Chemistry,
University of Vienna
, Währinger Str. 42, A-1090 Wien, Austria
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Thomas Loerting;
Thomas Loerting
2Institute of Physical Chemistry,
University of Innsbruck
, Innrain 52a, A-6020 Innsbruck, Austria
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Gerhard Zifferer
Gerhard Zifferer
a)
1Department of Physical Chemistry,
University of Vienna
, Währinger Str. 42, A-1090 Wien, Austria
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Martin Jehser
1
Markus Seidl
1,2
Clemens Rauer
1
Thomas Loerting
2
Gerhard Zifferer
1,a)
1Department of Physical Chemistry,
University of Vienna
, Währinger Str. 42, A-1090 Wien, Austria
2Institute of Physical Chemistry,
University of Innsbruck
, Innrain 52a, A-6020 Innsbruck, Austria
a)
Author to whom correspondence should be addressed. Electronic mail: [email protected]
J. Chem. Phys. 140, 134504 (2014)
Article history
Received:
November 22 2013
Accepted:
March 18 2014
Citation
Martin Jehser, Markus Seidl, Clemens Rauer, Thomas Loerting, Gerhard Zifferer; Simulation of high-density water: Its glass transition for various water models. J. Chem. Phys. 7 April 2014; 140 (13): 134504. https://doi.org/10.1063/1.4869861
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