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0345537509
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note
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Previous simulations (9) have shown that at these conditions methane, the third component of the ice layer, transforms into saturated hydrocarbons of heavier molecular weight that do not contribute to the electrical conductivity.
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note
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We used a gradient correction to the local-density approximation (26) that accurately describes the hydrogen bonding (27). Norm-conserving pseudopotentials (28) and an integration time step of 0.075 fs were used. The electronic wavefunctions were expanded in plane waves up to a kinetic energy cutoff of 70 Ry and assumed to have the same periodicity of the simulation cell.
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21
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24
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0029825875
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27
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0345106040
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note
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Uncertainties on phase boundaries are related to the limited simulation times and cell sizes. They are estimated from the simulated hysteresis loop.
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28
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0344243783
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The isentropes of Uranus and Neptune are believed to be similar (8, 29)
-
The isentropes of Uranus and Neptune are believed to be similar (8, 29).
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-
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29
-
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0345537508
-
-
note
-
The ionic conductivity has been computed from the proton diffusion coefficient, the effective charge, and the Nerst-Einstein relation. The proton effective charge is ∼+e as obtained from the calculation of the change in polarization associated to diffusion by the Berry-phase formalism of (30).
-
-
-
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30
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0344675229
-
-
note
-
Although we have not performed simulations above 300 GPa, where we found a metallization temperature for water of 7000 K, the metallization temperature is expected to decrease with pressure (as it does in going from 150 to 300 GPa).
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32
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4243553426
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0345106037
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note
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3) (31).
-
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42
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0344243781
-
-
note
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We acknowledge partial support from Istituto Nazionale per La Fisica della Materia and Ministero dell' Universitá e della Ricerca Scientifica e Technologica.
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