Dataset Restricted Access
Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes
Schabernack, Jonas;
Faria Oliveira, Augusto;
Heine, Thomas;
Fischer, Cornelius
Dataset of outputs produced by DFT and KMC simulation described in the associated paper.
KMC data:
- Adsorption distribution (Ad_mov_01.pdb to Ad_mov_10.pdb)
- Surface nanotopography (surface_1.pdb)
- Statistic files for dissolution and adsorption (Ad_num.txt, Ad_Sites_Stat.txt, sites_stat_1.txt, diss_num.txt)
- Input files (testmusc9_KMC_Mica_1_6.inp, EuAdsorption_2_0.inp)
- Excel files for adsorption evaluation (Adsorption_Results_File), input energy calculation (EnergyParameterCalc) and site sorting (Site-INDL-Sorting)
DFT data:
- Excel file adsorption energy barriers (Adsorption_Energy_Barrier)
- Site adsorption energies (.cvs files)
- Site adsorption trajectories (.xyz files)
Excel file for the estimation of the desorption factor
Restricted Access
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Data may be made available on request.
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- Publication date:
- November 17, 2022
- DOI:
-
- Keyword(s):
- Radionuclide Sorption Kinetic Monte Carlo Density Functional Theory Muscovite Europium
- Related identifiers:
- Identical to:
https://www.hzdr.de/publications/Publ-35469 - Referenced by:
https://www.hzdr.de/publications/Publ-35468 - Communities: