Martin French

Ab Initio Equation of State Data for Hydrogen, Helium, and Water and the Internal Structure of Jupiter

The equation of state of hydrogen, helium, and water affects 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 kelvins, 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.

Ab Initio Simulations for Material Properties along the Jupiter Adiabat

We determine basic thermodynamic and transport properties of hydrogen-helium-water mixtures for the extreme conditions along Jupiters adiabat via ab initio simulations, which are compiled in an accurate and consistent data set. In particular, we calculate the electrical and thermal conductivity, the shear and longitudinal viscosity, and diffusion coefficients of the nuclei. We present results for associated quantities like the magnetic and thermal diffusivity and the kinematic shear viscosity along an adiabat that is taken from a state-of-the-art interior structure model. Furthermore, the heat capacities, the thermal expansion coefficient, the isothermal compressibility, the Gruneisen parameter, and the speed of sound are calculated. We find that the onset of dissociation and ionization of hydrogen at about 0.9 Jupiter radii marks a region where the material properties change drastically. In the deep interior, where the electrons are degenerate, many of the material properties remain relatively constant. Our ab initio data will serve as a robust foundation for applications that require accurate knowledge of the material properties in Jupiters interior, e.g., models for the dynamo generation.

Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen

Using Kubos 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 toward lower densities.

Ultrahigh compression of water using intense heavy ion beams: laboratory planetary physics

Intense heavy ion beams offer a unique tool for generating samples of high energy density matter with extreme conditions of density and pressure that are believed to exist in the interiors of giant planets. An international accelerator facility named FAIR (Facility for Antiprotons and Ion Research) is being constructed at Darmstadt, which will be completed around the year 2015. It is expected that this accelerator facility will deliver a bunched uranium beam with an intensity of 5x10(11) ions per spill with a bunch length of 50-100 ns. An experiment named LAPLAS (Laboratory Planetary Sciences) has been proposed to achieve a low-entropy compression of a sample material like hydrogen or water (which are believed to be abundant in giant planets) that is imploded in a multi-layered target by the ion beam. Detailed numerical simulations have shown that using parameters of the heavy ion beam that will be available at FAIR, one can generate physical conditions that have been predicted to exist in the interior of giant planets. In the present paper, we report simulations of compression of water that show that one can generate a plasma phase as well as a superionic phase of water in the LAPLAS experiments.

Estimating the quantum effects from molecular vibrations of water under high pressures and temperatures

We present a simple model which estimates the influence of quantum effects from molecular vibrations on the equation of state of water under high pressures and temperatures. This model is combined with an ab initio equation of state of water generated by quantum molecular dynamics (QMD) simulations employing density functional theory for the electrons and a classical algorithm for the ions. We calculate the specific heat capacity as well as the principal Hugoniot curve, especially the Hugoniot temperature, in accordance with experiments.

Equation of state and phase diagram of ammonia at high pressures from ab initio simulations

We present an equation of state as well as a phase diagram of ammonia at high pressures and high temperatures derived from ab initio molecular dynamics simulations. The predicted phases of ammonia are characterized by analyzing diffusion coefficients and structural properties. Both the phase diagram and the subsequently computed Hugoniot curves are compared to experimental results. Furthermore, we discuss two methods that allow us to take into account nuclear quantum effects, which are of considerable importance in molecular fluids. Our data cover pressures up to 330 GPa and a temperature range from 500 K to 10,000 K. This regime is of great interest for interior models of the giant planets Uranus and Neptune, which contain, besides water and methane, significant amounts of ammonia.

Optical properties of water at high temperature

We calculate optical properties of water along the principal Hugoniot curve from ambient conditions up to temperatures of 130 000 K with density functional theory (DFT) and the Kubo-Greenwood formula. The effect of the exchange correlation functional is examined by comparing the generalized gradient approximation with a hybrid functional that contains Fock exchange. We find noticeable but moderate differences between the respective results which decrease rapidly above 80 000 K. The reflectivity along the principal Hugoniot is calculated and a good qualitative but fair quantitative agreement with available experimental data is found. Our results are of general relevance for calculations of optical properties with DFT at zero and elevated temperature.

Ab initio calculation of thermodynamic potentials and entropies for superionic water

We construct thermodynamic potentials for two superionic phases of water [with body-centered cubic (bcc) and face-centered cubic (fcc) oxygen lattice] using a combination of density functional theory (DFT) and molecular dynamics simulations (MD). For this purpose, a generic expression for the free energy of warm dense matter is developed and parametrized with equation of state data from the DFT-MD simulations. A second central aspect is the accurate determination of the entropy, which is done using an approximate two-phase method based on the frequency spectra of the nuclear motion. The boundary between the bcc superionic phase and the ices VII and X calculated with thermodynamic potentials from DFT-MD is consistent with that directly derived from the simulations. Differences in the physical properties of the bcc and fcc superionic phases and their impact on interior modeling of water-rich giant planets are discussed.

Planetary Ices and the Linear Mixing Approximation

The validity of the widely used linear mixing approximation for the equations of state (EOS) of planetary ices is investigated at pressure-temperature conditions typical for the interior of Uranus and Neptune. The basis of this study are ab initio data ranging up to 1000 GPa and 20 000 K calculated via density functional theory molecular dynamics simulations. In particular, we calculate a new EOS for methane and EOS data for the 1:1 binary mixtures of methane, ammonia, and water, as well as their 2:1:4 ternary mixture. Additionally, the self-diffusion coefficients in the ternary mixture are calculated along three different Uranus interior profiles and compared to the values of the pure compounds. We find that deviations of the linear mixing approximation from the results of the real mixture are generally small; for the thermal EOS they amount to 4% or less. The diffusion coefficients in the mixture agree with those of the pure compounds within 20% or better. Finally, a new adiabatic model of Uranus with an inner layer of almost pure ices is developed. The model is consistent with the gravity field data and results in a rather cold interior (

Electronic transport in partially ionized water plasmas

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