materialscloud:2020.73
Published July 13, 2020 | Version v1
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Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations

Creators

  • 1. SISSA - Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste ITALY
  • 2. Laboratory of Computational Science and Modelling (COSMO), IMX, École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland
  • 3. Department of Earth, Planetary, and Space Sciences, University of California Los Angeles, Los Angeles, USA.
  • 4. SISSA - Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste, Italy
  • 5. CNR - Istituto Officina dei Materiali @SISSA, Trieste 34136, Italy

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Description

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. In this record we collect the ab-initio time series of the energy flux and of the electronic and ionic charge fluxes for H2O at different planetary conditions, from which the related transport coefficients are extracted according to the Green-Kubo theory of linear response.

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References

Preprint (Preprint of the scientific article where the heat and charge time series are described and analysed to compute the related transport coefficients.)
F. Grasselli, L. Stixrude, S. Baroni, arXiv:2003.12557 (2020)

Journal reference (Scientific article where the heat and charge time series are described and analysed to compute the related transport coefficients.)
F. Grasselli, L. Stixrude, S. Baroni, Nat. Commun. 11, 3605 (2020), doi: 10.1038/s41467-020-17275-5