Simulation of high-density water: its glass transition for various water models

Martin Jehser; Markus Seidl; Clemens Rauer; Thomas Loerting; Gerhard Zifferer

doi:10.1063/1.4869861

Simulation of high-density water: its glass transition for various water models

J Chem Phys. 2014 Apr 7;140(13):134504. doi: 10.1063/1.4869861.

Authors

Martin Jehser¹, Markus Seidl¹, Clemens Rauer¹, Thomas Loerting², Gerhard Zifferer¹

Affiliations

¹ Department of Physical Chemistry, University of Vienna, Währinger Str. 42, A-1090 Wien, Austria.
² Institute of Physical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.

PMID: 24712798
DOI: 10.1063/1.4869861

Abstract

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.