Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf
1 PublicationData for: Influence of Muscovite (001) Surface Nanotopography on Radionuclide 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.
Related publications
- DOI: 10.3390/min11050468 references this (Id 32491) publication
-
Influence of Muscovite (001) Surface Nanotopography on Radionuclide Adsorption …
ROBIS: 32483 has used this (Id 32491) publication of HZDR-primary research data
-
Reseach data in the HZDR data repository RODARE
Publication date: 2021-04-01 Restricted access
DOI: 10.14278/rodare.911
Versions: 10.14278/rodare.912
Downloads
Permalink: https://www.hzdr.de/publications/Publ-32491
Publ.-Id: 32491