Thermodynamic model for water and high-pressure ices up to 2.2 GPa and down to the metastable domain
Thermodynamic model for water and high-pressure ices up to 2.2 GPa and down to the metastable domain
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DOI：
10.1063/1.2768957
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发表时间：
2007-09-28
影响因子：
4.4
通讯作者：
Grasset, Olivier
中科院分区：
文献类型：
--
作者：
Choukroun, Mathieu;Grasset, Olivier
我们提出了一个适用于0-2200 MPa和180-360 K范围的液态水和冰I、III、V和VI性质的热力学模型。该模型是第一个适用于所有的H2O相在这些广泛的范围内，这超出了所有阶段的稳定域。发展经验或半经验公式的液体水或冰的比容是必要的。该模型已在现有的实验数据集进行了测试。液体水的比容以优于1%的精度再现。冰的比容的误差保持在2%以内。该模型也被用来描述高压冰的多晶型物的融化曲线，并与新的西蒙方程拟合现有的数据进行比较。我们的计算表明，在H2O相图中的三相点的位置略有修订。我们已经确保了我们的模型的可靠性高达1.5 GPa，我们已经表明，它可以使用良好的信心高达2.2 GPa。为了验证该模型在低温区域的有效性，对水-氨体系中冰的融化曲线进行了模拟。在1巴的压力下，该曲线在低至180 K时以良好的精度再现。这表明，该模型可用于进一步的研究建模涉及液相或固相的H2O在压力下的平衡，并调查在复杂的富水系统中的抑制剂的效果。(C)2007年，美国物理学会。
We propose a thermodynamic model of the properties of liquid water and ices I, III, V, and VI that can be used in the ranges of 0-2200 MPa and 180-360 K. This model is the first to be applicable to all H2O phases in these wide ranges, which exceed the stability domain of all phases. Developing empirical or semiempirical expressions for the specific volumes of liquid water or ices has been necessary. The model has been tested on available experimental data sets. The specific volume of liquid water is reproduced with an accuracy better than 1%. The error on the specific volume of ices remains within 2%. The model has also been used to describe the melting curves of high-pressure ice polymorphs and compared with new Simon equations fitting available data. Our calculations suggest a slight revision of the triple point positions in the H2O phase diagram. We have ensured the reliability of our model up to 1.5 GPa, and we have shown that it can be used with good confidence up to 2.2 GPa. In order to show the validity of this model in the low-temperature domains, the melting curve of ice Ih in the water-ammonia system has been modeled. This curve is reproduced with good accuracy down to 180 K, at a 1 bar pressure. It shows that this model can be used in further studies for modeling equilibriums involving liquid or solid phases of H2O under pressure and for investigating the effect of inhibitors in complex water-rich systems. (C) 2007 American Institute of Physics.