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

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.<br> KMC simulations were divided in two parts: (1) surface dissolution (2) europium (Eu3+) adsorption to resulting surface Simulation Settings:<br> - Surface Size [unit cells]: 700 in a, 300 in b, 8 in c<br> - Dissolved Atoms: 2,000,000<br> - Adsorbed Atoms: 300,000 KMC Simulations:<br> - Case(I) [1PitDepth6] : One single etch pit with a depth of 6 unit cells or ~12 nm / 10 Simulation Runs<br> - Case(II) [6PitsDepth1] : Six inital etch pits with depths of 1 uni cell or ~2 nm / 10 Simulation Runs<br> - 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:<br> - Number of Adsorbed Atoms and Time (Ad_Num.txt)<br> - Number of Adsorbed Atoms by Position and Time (Ad_Site_Stat.txt)<br> - Number of Dissolved Atoms and Time (diss_num_1.txt)<br> - Number of Dissolved Atoms by Position and Time (site_stats_1.txt)<br> - Four Files for Adsorption Visualization (Ad_mov_01 to _04.pdb)<br> - 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/)<br> Humphrey, W., Dalke, A. and Schulten, K., "VMD - Visual Molecular Dynamics", J. Molec. Graphics, 1996, vol. 14, pp. 33-38.