Heat and charge transport in H${}_2$O at ice-giant conditions from ab initio molecular dynamics simulations

Abstract

The impact of the inner structure and thermal history of planets on their observable features, such as luminosity or magnetic field, crucially depends on the poorly known heat and charge transport properties of their internal layers. The thermal and electric conductivities of different phases of water (liquid, solid, and super-ionic) occurring in the interior of ice giant planets, such as Uranus or Neptune, are evaluated from equilibrium ab initio molecular dynamics, leveraging recent progresses in the theory and data analysis of transport in extended systems. The implications of our findings on the evolution models of the ice giants are briefly discussed

9 pages, 3 figures; plus 4 pages of Supplemental Materials

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Growth Model Interpretation of Planet Size Distribution
• Correlations from ion-pairing and the Nernst-Einstein equation
• Effect of Non-Adiabatic Thermal Profiles on the Inferred Compositions of Uranus and Neptune
• Topological quantisation and gauge invariance of charge transport in liquid insulators

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• Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation
• Invariance principles in the theory and computation of transport coefficients
• Thermal conductivity of Li${}_3$PS${}_4$ solid electrolytes with ab initio accuracy
• QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles
• Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials
• Topology, oxidation states, and charge transport in ionic conductors