Jehser Martin, Seidl Markus, Rauer Clemens, Loerting Thomas, Zifferer Gerhard
Department of Physical Chemistry, University of Vienna, Währinger Str. 42, A-1090 Wien, Austria.
Institute of Physical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
J Chem Phys. 2014 Apr 7;140(13):134504. doi: 10.1063/1.4869861.
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.
利用等温等压分子动力学在0.3 GPa的压力下，使用几种水模型（SPC/E、TIP3P、TIP4P变体和TIP5P）对高密度非晶水进行模拟。在80 - 280 K的温度范围内进行加热/冷却循环，并分析密度、总能量和迁移率等物理量。我们研究中观察到的原始数据以及玻璃化转变温度Tg取决于所使用的水模型以及分子内键和角度的处理方式。然而，在所有情况下都发现了从玻璃态到液态转变发生的明确证据。因此，所有模型都表明，实验中发现的高密度非晶冰可能是超粘性高密度液体的低温替代物。
