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

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{
  "revision": 16, 
  "id": "448", 
  "created": "2020-07-04T17:59:37.465263+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:hn-6f", 
    "status": "published", 
    "title": "Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations", 
    "mcid": "2020.73", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "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.", 
        "key": "heat_and_charge_fluxes_time_series.zip", 
        "size": 85164842, 
        "checksum": "md5:8e7039174ab27c513b497d3d073a1065"
      }, 
      {
        "description": "Contains the time series of energy bandgap of two simulation of superionic water and a Jupyter notebook to plot the results.", 
        "key": "energy_gap_time_series.zip", 
        "size": 274742, 
        "checksum": "md5:0e3e81dfe7ec47bb1181d327129f8346"
      }, 
      {
        "description": "Contains the thermocepstrum + GUI code version with which the GUI-oriented files *_thermocepstrum.npy were saved.", 
        "key": "thermocepstrum.zip", 
        "size": 41267573, 
        "checksum": "md5:c20bc11df9d78f1a505016365066d7d6"
      }, 
      {
        "description": "README file with descriptions on the contents of the different directories.", 
        "key": "README.txt", 
        "size": 923, 
        "checksum": "md5:f7b7beb9b6cd0c151aef305e28ad1269"
      }
    ], 
    "owner": 145, 
    "_oai": {
      "id": "oai:materialscloud.org:448"
    }, 
    "keywords": [
      "Transport properties", 
      "Molecular dynamics", 
      "Water at extreme conditions", 
      "Planetary evolution models", 
      "MaX"
    ], 
    "conceptrecid": "447", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/2003.12557", 
        "comment": "Preprint of the scientific article where the heat and charge time series are described and analysed to compute the related transport coefficients.", 
        "citation": "F. Grasselli, L. Stixrude, S. Baroni, arXiv:2003.12557 (2020)"
      }, 
      {
        "type": "Journal reference", 
        "doi": "10.1038/s41467-020-17275-5", 
        "url": "https://doi.org/10.1038/s41467-020-17275-5", 
        "comment": "Scientific article where the heat and charge time series are described and analysed to compute the related transport coefficients.", 
        "citation": "F. Grasselli, L. Stixrude, S. Baroni, Nat. Commun. 11, 3605 (2020)"
      }
    ], 
    "publication_date": "Jul 13, 2020, 14:52:30", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "448", 
    "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.", 
    "version": 1, 
    "contributors": [
      {
        "email": "fgrassel@sissa.it", 
        "affiliations": [
          "SISSA - Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste ITALY", 
          "Laboratory of Computational Science and Modelling (COSMO), IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Grasselli", 
        "givennames": "Federico"
      }, 
      {
        "affiliations": [
          "Department of Earth, Planetary, and Space Sciences, University of California Los Angeles, Los Angeles, USA."
        ], 
        "familyname": "Stixrude", 
        "givennames": "Lars"
      }, 
      {
        "email": "baroni@sissa.it", 
        "affiliations": [
          "SISSA - Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste, Italy", 
          "CNR - Istituto Officina dei Materiali @SISSA, Trieste 34136, Italy"
        ], 
        "familyname": "Baroni", 
        "givennames": "Stefano"
      }
    ], 
    "edited_by": 145
  }, 
  "updated": "2020-07-17T13:04:07.161517+00:00"
}