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Title: Free energy models for ice VII and liquid water derived from pressure, entropy, and heat capacity relations

Abstract

Here, we present equations of state relevant to conditions encountered in ramp and multiple-shock compression experiments of water. These experiments compress water from ambient conditions to pressures as high as about 14 GPa and temperatures of up to several hundreds of Kelvin. Water may freeze into ice VII during this process. Although there are several studies on the thermodynamic properties of ice VII, an accurate and analytic free energy model from which all other properties may be derived in a thermodynamically consistent manner has not been previously determined. We have developed such a free energy model for ice VII that is calibrated with pressure-volume-temperature measurements and melt curve data. Furthermore, we show that liquid water in the pressure and temperature range of interest is well-represented by a simple Mie-Grüneisen equation of state. Our liquid water and ice VII equations of state are validated by comparing to sound speed and Hugoniot data. Although they are targeted towards ramp and multiple-shock compression experiments, we demonstrate that our equations of state also behave reasonably well at pressures and temperatures that lie somewhat beyond those found in the experiments.

Authors:
ORCiD logo [1];  [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1438711
Alternate Identifier(s):
OSTI ID: 1377687
Report Number(s):
LLNL-JRNL-732697
Journal ID: ISSN 0021-9606
Grant/Contract Number:
AC52-07NA27344
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 8; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Myint, Philip C., Benedict, Lorin X., and Belof, Jonathan L. Free energy models for ice VII and liquid water derived from pressure, entropy, and heat capacity relations. United States: N. p., 2017. Web. doi:10.1063/1.4989582.
Myint, Philip C., Benedict, Lorin X., & Belof, Jonathan L. Free energy models for ice VII and liquid water derived from pressure, entropy, and heat capacity relations. United States. doi:10.1063/1.4989582.
Myint, Philip C., Benedict, Lorin X., and Belof, Jonathan L. Mon . "Free energy models for ice VII and liquid water derived from pressure, entropy, and heat capacity relations". United States. doi:10.1063/1.4989582.
@article{osti_1438711,
title = {Free energy models for ice VII and liquid water derived from pressure, entropy, and heat capacity relations},
author = {Myint, Philip C. and Benedict, Lorin X. and Belof, Jonathan L.},
abstractNote = {Here, we present equations of state relevant to conditions encountered in ramp and multiple-shock compression experiments of water. These experiments compress water from ambient conditions to pressures as high as about 14 GPa and temperatures of up to several hundreds of Kelvin. Water may freeze into ice VII during this process. Although there are several studies on the thermodynamic properties of ice VII, an accurate and analytic free energy model from which all other properties may be derived in a thermodynamically consistent manner has not been previously determined. We have developed such a free energy model for ice VII that is calibrated with pressure-volume-temperature measurements and melt curve data. Furthermore, we show that liquid water in the pressure and temperature range of interest is well-represented by a simple Mie-Grüneisen equation of state. Our liquid water and ice VII equations of state are validated by comparing to sound speed and Hugoniot data. Although they are targeted towards ramp and multiple-shock compression experiments, we demonstrate that our equations of state also behave reasonably well at pressures and temperatures that lie somewhat beyond those found in the experiments.},
doi = {10.1063/1.4989582},
journal = {Journal of Chemical Physics},
number = 8,
volume = 147,
place = {United States},
year = {Mon Aug 28 00:00:00 EDT 2017},
month = {Mon Aug 28 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on August 28, 2018
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