Ab initio simulation of the equation of state and kinetics of shocked water
We report herein first principles simulations of water under shock loading of pressures from ca. 9 - 69 GPa. Accurate description of the chemical mechanism for the ionic conductivity at high pressures and temperatures is of particular importance to models of the planetary dynamo mechanism in Neptune and Uranus. Using a novel simulation technique for shock compression, we are able to make excellent comparison to the experimental results for the Hugoniot pressure, temperature and density final states. Our simulations resolve controversy regarding the molecular mechanism for electric conduction at high pressures along the shock Hugoniot. At the approximate intersection of the Hugoniot and Neptune isentrope we observe high concentrations of negatively charges species that contribute electronic states near the band gap. Our results provide a microscopic picture of the chemistry in planetary interiors, which could impact models of Neptune and Uranus. This work was supported by the US Department of Energy's Office of Basic Energy Sciences' Chemical Sciences program. Battelle operates Pacific Northwest National Laboratory for the US Department of Energy.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 952896
- Report Number(s):
- PNNL-SA-60351; JCPSA6; KC0301020; TRN: US200914%%59
- Journal Information:
- Journal of Chemical Physics, 130(12):Article no. 124517, Vol. 130, Issue 12; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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