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Data for: Influence of Muscovite (001) Surface Nanotopography on Europium Adsorption studied by kinetic Monte Carlo Simulations

Schabernack, J.; Kurganskaya, I.; Fischer, C.; Luttge, A.

Raw Data for the Publication: Influence of Muscovite (001) Surface Nanotopography on Europium Adsorption studied by kinetic Monte Carlo Simulations

Kinetic Monte Carlo (KMC) simulations were performed on the (001) muscovite face.
KMC simulations were divided in two parts: (1) surface dissolution (2) europium (Eu3+) adsorption to resulting surface

Simulation Settings:
    - Surface Size [unit cells]: 700 in a, 300 in b, 8 in c
    - Dissolved Atoms: 2,000,000
    - Adsorbed Atoms: 300,000

KMC Simulations:
    - Case(I)  [1PitDepth6]  : One single etch pit with a depth of 6 unit cells or ~12 nm / 10 Simulation Runs
    - Case(II) [6PitsDepth1] : Six inital etch pits with depths of 1 uni cell or ~2 nm / 10 Simulation Runs
    - 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

Produced Output Data from KMC Simulations. Each Run contains:
    - Number of Adsorbed Atoms and Time (Ad_Num.txt)
    - Number of Adsorbed Atoms by Position and Time (Ad_Site_Stat.txt)
    - Number of Dissolved Atoms and Time (diss_num_1.txt)
    - Number of Dissolved Atoms by Position and Time (site_stats_1.txt)
    - Four Files for Adsorption Visualization (Ad_mov_01 to _04.pdb)
    - Four Files for Dissolution Visualization (m_mov_001_1 to _4.pdb)

    .pdb files can be opened and viewed by using the Visual Molecular Dynamics (VMD) viewer (https://www.ks.uiuc.edu/Research/vmd/)
        Humphrey, W., Dalke, A. and Schulten, K., "VMD - Visual Molecular Dynamics", J. Molec. Graphics, 1996, vol. 14, pp. 33-38.

  • Reseach data in the HZDR data repository RODARE
    Publication date: 2021-04-01
    DOI: 10.14278/rodare.911

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Permalink: https://www.hzdr.de/publications/Publ-32491
Publ.-Id: 32491