November 17, 2022 Dataset Restricted Access

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

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      {
        "name": "Schabernack, Jonas", 
        "orcid": "0000-0003-2365-2776"
      }, 
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        "name": "Faria Oliveira, Augusto", 
        "orcid": "0000-0002-0805-3081"
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      {
        "name": "Heine, Thomas", 
        "orcid": "0000-0003-2379-6251"
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      {
        "name": "Fischer, Cornelius", 
        "orcid": "0000-0003-2416-6438"
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    "keywords": [
      "Radionuclide Sorption", 
      "Kinetic Monte Carlo", 
      "Density Functional Theory", 
      "Muscovite", 
      "Europium"
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    "publication_date": "2022-11-17", 
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    "title": "Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes", 
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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>"
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