November 17, 2022 Dataset Restricted Access

Schabernack, Jonas; Faria Oliveira, Augusto; Heine, Thomas; Fischer, Cornelius

Dublin Core Export

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  <dc:creator>Schabernack, Jonas</dc:creator>
  <dc:creator>Faria Oliveira, Augusto</dc:creator>
  <dc:creator>Heine, Thomas</dc:creator>
  <dc:creator>Fischer, Cornelius</dc:creator>
  <dc:date>2022-11-17</dc:date>
  <dc:description>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</dc:description>
  <dc:identifier>https://rodare.hzdr.de/record/1953</dc:identifier>
  <dc:identifier>10.14278/rodare.1953</dc:identifier>
  <dc:identifier>oai:rodare.hzdr.de:1953</dc:identifier>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-35468</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-35469</dc:relation>
  <dc:relation>doi:10.14278/rodare.1952</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/energy</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
  <dc:rights>info:eu-repo/semantics/restrictedAccess</dc:rights>
  <dc:subject>Radionuclide Sorption</dc:subject>
  <dc:subject>Kinetic Monte Carlo</dc:subject>
  <dc:subject>Density Functional Theory</dc:subject>
  <dc:subject>Muscovite</dc:subject>
  <dc:subject>Europium</dc:subject>
  <dc:title>Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
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