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Data for: Influence of Muscovite (001) Surface Nanotopography on Radionuclide Adsorption studied by kinetic Monte Carlo Simulations
Schabernack, Jonas;
Kurganskaya, Inna;
Fischer, Cornelius;
Luttge, Andreas
DCAT Export
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<dct:title>Data for: Influence of Muscovite (001) Surface Nanotopography on Radionuclide Adsorption studied by kinetic Monte Carlo Simulations</dct:title>
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<dct:description><p>Raw Data for the Publication: Influence of Muscovite (001) Surface Nanotopography on Europium Adsorption studied by kinetic Monte Carlo Simulations</p> <p>Kinetic Monte Carlo (KMC) simulations were performed on the (001) muscovite face.<br> KMC simulations were divided in two parts: (1) surface dissolution (2) europium (Eu3+) adsorption to resulting surface</p> <p>Simulation Settings:<br> &nbsp;&nbsp; &nbsp;- Surface Size [unit cells]: 700 in a, 300 in b, 8 in c<br> &nbsp;&nbsp; &nbsp;- Dissolved Atoms: 2,000,000<br> &nbsp;&nbsp; &nbsp;- Adsorbed Atoms: 300,000</p> <p>KMC Simulations:<br> &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> &nbsp;&nbsp; &nbsp;- Case(II) [6PitsDepth1] : Six inital etch pits with depths of 1 uni cell or ~2 nm / 10 Simulation Runs<br> &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> <p>Produced Output Data from KMC Simulations. Each Run contains:<br> &nbsp;&nbsp; &nbsp;- Number of Adsorbed Atoms and Time (Ad_Num.txt)<br> &nbsp;&nbsp; &nbsp;- Number of Adsorbed Atoms by Position and Time (Ad_Site_Stat.txt)<br> &nbsp;&nbsp; &nbsp;- Number of Dissolved Atoms and Time (diss_num_1.txt)<br> &nbsp;&nbsp; &nbsp;- Number of Dissolved Atoms by Position and Time (site_stats_1.txt)<br> &nbsp;&nbsp; &nbsp;- Four Files for Adsorption Visualization (Ad_mov_01 to _04.pdb)<br> &nbsp;&nbsp; &nbsp;- Four Files for Dissolution Visualization (m_mov_001_1 to _4.pdb)</p> <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> &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></dct:description>
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| Data volume | 1.1 GB | 1.1 GB |
| Unique views | 692 | 692 |
| Unique downloads | 4 | 4 |
- Publication date:
- April 1, 2021
- DOI:
-
- Related identifiers:
- Identical to:
https://www.hzdr.de/publications/Publ-32491 - Referenced by:
https://www.hzdr.de/publications/Publ-32483 - Communities: