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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

You may request access to the files in this upload, provided that you fulfil the conditions below. The decision whether to grant/deny access is solely under the responsibility of the record owner.


Data may be made available on request.


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