2026-07-27T01:58:38Z
https://rodare.hzdr.de/oai2d
oai:rodare.hzdr.de:1953
2025-05-06T08:56:13Z
openaire_data
user-energy
user-rodare
true
3.1
HZDR.RODARE
10.14278/rodare.1953
Schabernack, Jonas
0000-0003-2365-2776
Faria Oliveira, Augusto
0000-0002-0805-3081
Heine, Thomas
0000-0003-2379-6251
Fischer, Cornelius
0000-0003-2416-6438
Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes
Rodare
2022
Radionuclide Sorption
Kinetic Monte Carlo
Density Functional Theory
Muscovite
Europium
2022-11-17
https://rodare.hzdr.de/record/1953
https://www.hzdr.de/publications/Publ-35468
https://www.hzdr.de/publications/Publ-35469
10.14278/rodare.1952
https://rodare.hzdr.de/communities/energy
https://rodare.hzdr.de/communities/rodare
Restricted Access
<p>Dataset of outputs produced by DFT and KMC simulation described in the associated paper.</p>
<p>KMC data:</p>
<ul>
<li>Adsorption distribution (Ad_mov_01.pdb to Ad_mov_10.pdb)</li>
<li>Surface nanotopography (surface_1.pdb)</li>
<li>Statistic files for dissolution and adsorption (Ad_num.txt, Ad_Sites_Stat.txt, sites_stat_1.txt, diss_num.txt)</li>
<li>Input files (testmusc9_KMC_Mica_1_6.inp, EuAdsorption_2_0.inp)</li>
<li>Excel files for adsorption evaluation (Adsorption_Results_File), input energy calculation (EnergyParameterCalc) and site sorting (Site-INDL-Sorting)</li>
</ul>
<p>DFT data:</p>
<ul>
<li>Excel file adsorption energy barriers (Adsorption_Energy_Barrier)</li>
<li>Site adsorption energies (.cvs files)</li>
<li>Site adsorption trajectories (.xyz files)</li>
</ul>
<p>Excel file for the estimation of the desorption factor</p>