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

Myint, Philip C.; Benedict, Lorin X.; Belof, Jonathan L.

doi:10.1063/1.4989582

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

Journal Article · Mon Aug 28 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4989582· OSTI ID:1438711

^[1]; Benedict, Lorin X. ^[1]; Belof, Jonathan L. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1438711

Alternate ID(s):: OSTI ID: 1377687

Report Number(s):: LLNL-JRNL--732697

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 8 Vol. 147; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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