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Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes

Schabernack, J.; Faria Oliveira, A.; Heine, T.; Fischer, C.

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

Keywords: Radionuclide Sorption; Kinetic Monte Carlo; Density Functional Theory; Muscovite; Europium

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Permalink: https://www.hzdr.de/publications/Publ-35469
Publ.-Id: 35469