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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

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Volume 223, Issue 9


Molecular Dynamics Simulations on the Glass-to-liquid Transition in High Density Amorphous Ice

Markus Seidl / Thomas Loerting / Gerhard Zifferer
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zpch.2009.6057


It is an open question whether high density amorphous (HDA) ice is a glassy material structurally related to an ultraviscous high density liquid (HDL) or a nanocrystalline material unrelated to a liquid. In order to shed light on this question we have performed molecular dynamics simulations on a HDA model system at a pressure of p ≈ 0.3 GPa using the COMPASS force field. After removing the irreversible structural relaxation effect by initial isobaric heating/cooling cycles, we observe a deviation from linearity in the density vs. temperature plot in the range 170 ± 15 K in subsequent cycles, which we attribute to the glass-transition temperature Tg. This assignment of Tg is corroborated by two independent methods, namely from a rapid increase in the diffusion coefficient at ≈169 K and a deviation from linearity at ≈174 K in an enthalpy versus temperature plot. The structure of the model system is in good agreement with the experimentally determined structure of HDA. We, thus, suggest that HDA may indeed be a low temperature structural proxy of an ultraviscous liquid HDL.

Keywords: Glass-to-liquid Transition; High Density Amorphous Ice; Molecular Dynamics Simulations; Water

About the article

* Correspondence address: University of Vienna, Department of Physical Chemistry, Währinger Str. 42, 1090 Vienna, Österreich,

Published Online: 2009-09-25

Published in Print: 2009-10-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 223, Issue 9, Pages 1047–1062, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2009.6057.

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