April 1, 2021 Dataset Restricted Access

Schabernack, Jonas; Kurganskaya, Inna; Fischer, Cornelius; Luttge, Andreas

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{
  "title": "Data for: Influence of Muscovite (001) Surface Nanotopography on Radionuclide Adsorption studied by kinetic Monte Carlo Simulations", 
  "id": "912", 
  "DOI": "10.14278/rodare.912", 
  "publisher": "Rodare", 
  "type": "dataset", 
  "issued": {
    "date-parts": [
      [
        2021, 
        4, 
        1
      ]
    ]
  }, 
  "author": [
    {
      "family": "Schabernack, Jonas"
    }, 
    {
      "family": "Kurganskaya, Inna"
    }, 
    {
      "family": "Fischer, Cornelius"
    }, 
    {
      "family": "Luttge, Andreas"
    }
  ], 
  "abstract": "<p>Raw Data for the Publication: Influence of Muscovite (001) Surface Nanotopography on Europium Adsorption studied by kinetic Monte Carlo Simulations</p>\n\n<p>Kinetic Monte Carlo (KMC) simulations were performed on the (001) muscovite face.<br>\nKMC simulations were divided in two parts: (1) surface dissolution (2) europium (Eu3+) adsorption to resulting surface</p>\n\n<p>Simulation Settings:<br>\n&nbsp;&nbsp; &nbsp;- Surface Size [unit cells]: 700 in a, 300 in b, 8 in c<br>\n&nbsp;&nbsp; &nbsp;- Dissolved Atoms: 2,000,000<br>\n&nbsp;&nbsp; &nbsp;- Adsorbed Atoms: 300,000</p>\n\n<p>KMC Simulations:<br>\n&nbsp;&nbsp; &nbsp;- Case(I)&nbsp; [1PitDepth6]&nbsp; : One single etch pit with a depth of 6 unit cells or ~12 nm / 10 Simulation Runs<br>\n&nbsp;&nbsp; &nbsp;- Case(II) [6PitsDepth1] : Six inital etch pits with depths of 1 uni cell or ~2 nm / 10 Simulation Runs<br>\n&nbsp;&nbsp; &nbsp;- Study of etch pit depth vs. number of octahedral surface atoms [OctahedralSitesDepth]: Six simulations with pit depths from 1 to 6 unit cells / 1 Simulation Run each</p>\n\n<p>Produced Output Data from KMC Simulations. Each Run contains:<br>\n&nbsp;&nbsp; &nbsp;- Number of Adsorbed Atoms and Time (Ad_Num.txt)<br>\n&nbsp;&nbsp; &nbsp;- Number of Adsorbed Atoms by Position and Time (Ad_Site_Stat.txt)<br>\n&nbsp;&nbsp; &nbsp;- Number of Dissolved Atoms and Time (diss_num_1.txt)<br>\n&nbsp;&nbsp; &nbsp;- Number of Dissolved Atoms by Position and Time (site_stats_1.txt)<br>\n&nbsp;&nbsp; &nbsp;- Four Files for Adsorption Visualization (Ad_mov_01 to _04.pdb)<br>\n&nbsp;&nbsp; &nbsp;- Four Files for Dissolution Visualization (m_mov_001_1 to _4.pdb)</p>\n\n<p>&nbsp;&nbsp; &nbsp;.pdb files can be opened and viewed by using the Visual Molecular Dynamics (VMD) viewer (https://www.ks.uiuc.edu/Research/vmd/)<br>\n&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;Humphrey, W., Dalke, A. and Schulten, K., &quot;VMD - Visual Molecular Dynamics&quot;, J. Molec. Graphics, 1996, vol. 14, pp. 33-38.</p>"
}