Martins, A; (2015) Hydrogen and Helium at Conditions of Giant Planet Interiors. Doctoral thesis , UCL (University College London).

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Abstract

NVT ensemble simulations have been conducted for pure hydrogen and H-He mixtures at primordial concentrations (0.09 helium number fraction) by using the vdW-DF2 exchange-correlation functional for comparison to PBE results. These results show helium to diminish the first-order behaviour of the phase transition observed in pure hydrogen at 1000 K. Phase transitions are shifted to higher densities and pressures with the inclusion of helium and further by the use of the vdW-DF2 functional. Thermodynamic and transport properties reported of hydrogen give the super-critical extension of the liquid-liquid phase transition known as the Widom and Frenkel lines. Excellent agreement is shown with experimental data for pressure, conductivity and reflectivity along the principal Hugoniot as calculated with vdW-DF2. NPT ensemble simulations are conducted on the solubility of helium in hydrogen having significant implications for the interiors of gas giant planets. VdW-DF2 results show helium to be soluble in hydrogen to much lower temperatures than predicted by PBE due to the favouring of molecular hydrogen which allows for helium to be soluble in hydrogen. This implies that helium falling under gravity and producing latent heat will likely not occur within the interiors of Jupiter and Saturn.

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