Dataset Restricted Access
Schabernack, Jonas; Faria Oliveira, Augusto; Heine, Thomas; Fischer, Cornelius
{ "@context": "https://schema.org/", "name": "Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes", "identifier": "https://doi.org/10.14278/rodare.1953", "@id": "https://doi.org/10.14278/rodare.1953", "creator": [ { "@id": "https://orcid.org/0000-0003-2365-2776", "name": "Schabernack, Jonas", "@type": "Person" }, { "@id": "https://orcid.org/0000-0002-0805-3081", "name": "Faria Oliveira, Augusto", "@type": "Person" }, { "@id": "https://orcid.org/0000-0003-2379-6251", "name": "Heine, Thomas", "@type": "Person" }, { "@id": "https://orcid.org/0000-0003-2416-6438", "name": "Fischer, Cornelius", "@type": "Person" } ], "keywords": [ "Radionuclide Sorption", "Kinetic Monte Carlo", "Density Functional Theory", "Muscovite", "Europium" ], "sameAs": [ "https://www.hzdr.de/publications/Publ-35469" ], "datePublished": "2022-11-17", "@type": "Dataset", "url": "https://rodare.hzdr.de/record/1953", "description": "<p>Dataset of outputs produced by DFT and KMC simulation described in the associated paper.</p>\n\n<p>KMC data:</p>\n\n<ul>\n\t<li>Adsorption distribution (Ad_mov_01.pdb to Ad_mov_10.pdb)</li>\n\t<li>Surface nanotopography (surface_1.pdb)</li>\n\t<li>Statistic files for dissolution and adsorption (Ad_num.txt, Ad_Sites_Stat.txt, sites_stat_1.txt, diss_num.txt)</li>\n\t<li>Input files (testmusc9_KMC_Mica_1_6.inp, EuAdsorption_2_0.inp)</li>\n\t<li>Excel files for adsorption evaluation (Adsorption_Results_File), input energy calculation (EnergyParameterCalc) and site sorting (Site-INDL-Sorting)</li>\n</ul>\n\n<p>DFT data:</p>\n\n<ul>\n\t<li>Excel file adsorption energy barriers (Adsorption_Energy_Barrier)</li>\n\t<li>Site adsorption energies (.cvs files)</li>\n\t<li>Site adsorption trajectories (.xyz files)</li>\n</ul>\n\n<p>Excel file for the estimation of the desorption factor</p>" }
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