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Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations

Federico Grasselli1,2*, Lars Stixrude3, Stefano Baroni4,5*

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

* Corresponding authors emails: fgrassel@sissa.it, baroni@sissa.it
DOI10.24435/materialscloud:hn-6f [version v1]

Publication date: Jul 13, 2020

How to cite this record

Federico Grasselli, Lars Stixrude, Stefano Baroni, Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations, Materials Cloud Archive 2020.73 (2020), doi: 10.24435/materialscloud:hn-6f.

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.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.

Files

File name Size Description
heat_and_charge_fluxes_time_series.zip
MD5md5:8e7039174ab27c513b497d3d073a1065
81.2 MiB Contains the time series of heat and charge fluxes, as well as a minimal PDF guide on how to analyse the timeseries via the GUI version of the Thermocepstrum code.
energy_gap_time_series.zip
MD5md5:0e3e81dfe7ec47bb1181d327129f8346
268.3 KiB Contains the time series of energy bandgap of two simulation of superionic water and a Jupyter notebook to plot the results.
thermocepstrum.zip
MD5md5:c20bc11df9d78f1a505016365066d7d6
39.4 MiB Contains the thermocepstrum + GUI code version with which the GUI-oriented files *_thermocepstrum.npy were saved.
README.txt
MD5md5:f7b7beb9b6cd0c151aef305e28ad1269
923 Bytes README file with descriptions on the contents of the different directories.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External 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

Keywords

Transport properties Molecular dynamics Water at extreme conditions Planetary evolution models MaX

Version history:

2020.73 (version v1) [This version] Jul 13, 2020 DOI10.24435/materialscloud:hn-6f