November 17, 2022 Dataset Restricted Access

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

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{
  "author": [
    {
      "family": "Schabernack, Jonas"
    }, 
    {
      "family": "Faria Oliveira, Augusto"
    }, 
    {
      "family": "Heine, Thomas"
    }, 
    {
      "family": "Fischer, Cornelius"
    }
  ], 
  "type": "dataset", 
  "id": "1953", 
  "title": "Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes", 
  "issued": {
    "date-parts": [
      [
        2022, 
        11, 
        17
      ]
    ]
  }, 
  "publisher": "Rodare", 
  "abstract": "<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>", 
  "DOI": "10.14278/rodare.1953"
}