Dataset Restricted Access
Schabernack, Jonas; Faria Oliveira, Augusto; Heine, Thomas; Fischer, Cornelius
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rdf:about="https://doi.org/10.14278/rodare.1953"> <rdf:type rdf:resource="http://www.w3.org/ns/dcat#Dataset"/> <dct:type rdf:resource="http://purl.org/dc/dcmitype/Dataset"/> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.14278/rodare.1953</dct:identifier> <foaf:page rdf:resource="https://doi.org/10.14278/rodare.1953"/> <dct:creator> <rdf:Description rdf:about="http://orcid.org/0000-0003-2365-2776"> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Schabernack, Jonas</foaf:name> <foaf:givenName>Jonas</foaf:givenName> <foaf:familyName>Schabernack</foaf:familyName> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description rdf:about="http://orcid.org/0000-0002-0805-3081"> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Faria Oliveira, Augusto</foaf:name> <foaf:givenName>Augusto</foaf:givenName> <foaf:familyName>Faria Oliveira</foaf:familyName> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description rdf:about="http://orcid.org/0000-0003-2379-6251"> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Heine, Thomas</foaf:name> <foaf:givenName>Thomas</foaf:givenName> <foaf:familyName>Heine</foaf:familyName> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description rdf:about="http://orcid.org/0000-0003-2416-6438"> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Fischer, Cornelius</foaf:name> <foaf:givenName>Cornelius</foaf:givenName> <foaf:familyName>Fischer</foaf:familyName> </rdf:Description> </dct:creator> <dct:title>Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes</dct:title> <dct:publisher> <foaf:Agent> <foaf:name>Rodare</foaf:name> </foaf:Agent> </dct:publisher> <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2022</dct:issued> <dcat:keyword>Radionuclide Sorption</dcat:keyword> <dcat:keyword>Kinetic Monte Carlo</dcat:keyword> <dcat:keyword>Density Functional Theory</dcat:keyword> <dcat:keyword>Muscovite</dcat:keyword> <dcat:keyword>Europium</dcat:keyword> <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#date">2022-11-17</dct:issued> <owl:sameAs rdf:resource="https://rodare.hzdr.de/record/1953"/> <adms:identifier> <adms:Identifier> <skos:notation rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://rodare.hzdr.de/record/1953</skos:notation> </adms:Identifier> </adms:identifier> <dct:isReferencedBy rdf:resource="https://www.hzdr.de/publications/Publ-35468"/> <owl:sameAs rdf:resource="https://www.hzdr.de/publications/Publ-35469"/> <dct:isVersionOf rdf:resource="https://doi.org/10.14278/rodare.1952"/> <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/energy"/> <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/rodare"/> <dct:description><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></dct:description> <dct:accessRights rdf:resource="http://publications.europa.eu/resource/authority/access-right/RESTRICTED"/> <dct:accessRights> <dct:RightsStatement rdf:about="info:eu-repo/semantics/restrictedAccess"> <rdfs:label>Restricted Access</rdfs:label> </dct:RightsStatement> 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