Thermodynamic model for water and high-pressure ices up to 2.2 GPa and down to the metastable domain

Research areas:

• Intérieurs planétaires (2011 - 2016)

Year:

2007

Authors:

• M. CHOUKROUN
• Olivier Grasset

Journal:

JOURNAL OF CHEMICAL PHYSICS

Volume:

127

Number:

12

Month:

SEP 28

ISSN:

0021-9606

BibTex:

@article{WOS:000249787300036, author = "M. CHOUKROUN and Olivier Grasset", abstract = "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.", doi = "10.1063/1.2768957", extra = "PICL", issn = "0021-9606", journal = "JOURNAL OF CHEMICAL PHYSICS", month = "SEP 28", number = "12", title = "{T}hermodynamic model for water and high-pressure ices up to 2.2 {GP}a and down to the metastable domain", volume = "127", year = "2007", }

Abstract:

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.