November 17, 2022 Dataset Restricted Access

Schabernack, Jonas; Faria Oliveira, Augusto; Heine, Thomas; Fischer, Cornelius

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{
  "description": "<p>Dataset of outputs produced by DFT and KMC simulation described in the associated paper.</p>\n\n<p>KMC data:</p>\n\n<ul>\n\t<li>Adsorption distribution (Ad_mov_01.pdb to Ad_mov_10.pdb)</li>\n\t<li>Surface nanotopography (surface_1.pdb)</li>\n\t<li>Statistic files for dissolution and adsorption (Ad_num.txt, Ad_Sites_Stat.txt, sites_stat_1.txt, diss_num.txt)</li>\n\t<li>Input files (testmusc9_KMC_Mica_1_6.inp, EuAdsorption_2_0.inp)</li>\n\t<li>Excel files for adsorption evaluation (Adsorption_Results_File), input energy calculation (EnergyParameterCalc) and site sorting (Site-INDL-Sorting)</li>\n</ul>\n\n<p>DFT data:</p>\n\n<ul>\n\t<li>Excel file adsorption energy barriers (Adsorption_Energy_Barrier)</li>\n\t<li>Site adsorption energies (.cvs files)</li>\n\t<li>Site adsorption trajectories (.xyz files)</li>\n</ul>\n\n<p>Excel file for the estimation of the desorption factor</p>", 
  "url": "https://rodare.hzdr.de/record/1953", 
  "keywords": [
    "Radionuclide Sorption", 
    "Kinetic Monte Carlo", 
    "Density Functional Theory", 
    "Muscovite", 
    "Europium"
  ], 
  "@id": "https://doi.org/10.14278/rodare.1953", 
  "datePublished": "2022-11-17", 
  "sameAs": [
    "https://www.hzdr.de/publications/Publ-35469"
  ], 
  "@type": "Dataset", 
  "identifier": "https://doi.org/10.14278/rodare.1953", 
  "@context": "https://schema.org/", 
  "creator": [
    {
      "@id": "https://orcid.org/0000-0003-2365-2776", 
      "@type": "Person", 
      "name": "Schabernack, Jonas"
    }, 
    {
      "@id": "https://orcid.org/0000-0002-0805-3081", 
      "@type": "Person", 
      "name": "Faria Oliveira, Augusto"
    }, 
    {
      "@id": "https://orcid.org/0000-0003-2379-6251", 
      "@type": "Person", 
      "name": "Heine, Thomas"
    }, 
    {
      "@id": "https://orcid.org/0000-0003-2416-6438", 
      "@type": "Person", 
      "name": "Fischer, Cornelius"
    }
  ], 
  "name": "Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes"
}