We present QMD simulations of water in the ultra-high-pressure regime up to conditions typical for the deep interior of Jupiter and Saturn. We calculate the equation of state and the Hugoniot curve and study the structural properties via pair correlation functions and self-diffusion coefficients. In the ultradense superionic phase, we find a continuous transition in the protonic structure. With rising density, the mobile protons stay with increasing probability at the octahedral sites while leaving the ice X positions to the same degree unoccupied. Water forms a fluid dense plasma at the conditions of Jupiter's core ͑i.e., 20 000 K, 50 Mbar, 11 g / cm 3 ͒, while it may be superionic in the core of Saturn. We expect a substantial amount of superionic water inside Neptune.
The equation of state of hydrogen, helium, and water effects interior structure models of giant planets significantly. We present a new equation of state data table, LM-REOS, generated by large scale quantum molecular dynamics simulations for hydrogen, helium, and water in the warm dense matter regime, i.e. for megabar pressures and temperatures of several thousand Kelvin, and by advanced chemical methods in the complementary regions. The influence of LM-REOS on the structure of Jupiter is investigated and compared with state-of-the-art results within a standard three-layer model consistent with astrophysical observations of Jupiter. Our new Jupiter models predict an important impact of mixing effects of helium in hydrogen with respect to an altered compressibility and immiscibility. Subject headings: planets and satellites: individual (Jupiter) -equation of state
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated within ab initio molecular dynamics simulations in order to study the thermoelectric transport coefficients in dense liquid hydrogen, especially near the nonmetal-to-metal transition region. We also observe significant deviations from the widely used Wiedemann-Franz law which is strictly valid only for degenerate systems and give an estimate for its valid scope of application towards lower densities.
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