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

DOI

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

Identifier
DOI https://doi.org/10.14278/rodare.1953
Related Identifier https://www.hzdr.de/publications/Publ-35468
Related Identifier https://www.hzdr.de/publications/Publ-35469
Related Identifier https://doi.org/10.14278/rodare.1952
Related Identifier https://rodare.hzdr.de/communities/energy
Related Identifier https://rodare.hzdr.de/communities/rodare
Metadata Access https://rodare.hzdr.de/oai2d?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:rodare.hzdr.de:1953
Provenance
Creator Schabernack, Jonas ORCID logo; Faria Oliveira, Augusto ORCID logo; Heine, Thomas ORCID logo; Fischer, Cornelius ORCID logo
Publisher Rodare
Publication Year 2022
Rights Restricted Access; info:eu-repo/semantics/restrictedAccess
OpenAccess false
Contact https://rodare.hzdr.de/support
Representation
Resource Type Dataset
Discipline Life Sciences; Natural Sciences; Engineering Sciences