Dataset Restricted Access
Schabernack, Jonas; Faria Oliveira, Augusto; Heine, Thomas; Fischer, Cornelius
<?xml version='1.0' encoding='UTF-8'?> <record xmlns="http://www.loc.gov/MARC21/slim"> <leader>00000nmm##2200000uu#4500</leader> <datafield tag="024" ind1=" " ind2=" "> <subfield code="a">10.14278/rodare.1953</subfield> <subfield code="2">doi</subfield> </datafield> <datafield tag="980" ind1=" " ind2=" "> <subfield code="a">dataset</subfield> </datafield> <datafield tag="245" ind1=" " ind2=" "> <subfield code="a">Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes</subfield> </datafield> <datafield tag="773" ind1=" " ind2=" "> <subfield code="a">https://www.hzdr.de/publications/Publ-35468</subfield> <subfield code="i">isReferencedBy</subfield> <subfield code="n">url</subfield> </datafield> <datafield tag="773" ind1=" " ind2=" "> <subfield code="a">https://www.hzdr.de/publications/Publ-35469</subfield> <subfield code="i">isIdenticalTo</subfield> <subfield code="n">url</subfield> </datafield> <datafield tag="773" ind1=" " ind2=" "> <subfield code="a">10.14278/rodare.1952</subfield> <subfield code="i">isVersionOf</subfield> <subfield code="n">doi</subfield> </datafield> <datafield tag="520" ind1=" " ind2=" "> <subfield code="a"><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></subfield> </datafield> <datafield tag="980" ind1=" " ind2=" "> <subfield code="a">user-energy</subfield> </datafield> <datafield tag="980" ind1=" " ind2=" "> <subfield code="a">user-rodare</subfield> </datafield> <datafield tag="653" ind1=" " ind2=" "> <subfield code="a">Radionuclide Sorption</subfield> </datafield> <datafield tag="653" ind1=" " ind2=" "> <subfield code="a">Kinetic Monte Carlo</subfield> </datafield> <datafield tag="653" ind1=" " ind2=" "> <subfield code="a">Density Functional Theory</subfield> </datafield> <datafield tag="653" ind1=" " ind2=" "> <subfield code="a">Muscovite</subfield> </datafield> <datafield tag="653" ind1=" " ind2=" "> <subfield code="a">Europium</subfield> </datafield> <controlfield tag="005">20221117141623.0</controlfield> <datafield tag="909" ind1="C" ind2="O"> <subfield code="o">oai:rodare.hzdr.de:1953</subfield> <subfield code="p">openaire_data</subfield> <subfield code="p">user-energy</subfield> <subfield code="p">user-rodare</subfield> </datafield> <datafield tag="100" ind1=" " ind2=" "> <subfield code="a">Schabernack, Jonas</subfield> <subfield code="0">(orcid)0000-0003-2365-2776</subfield> </datafield> <datafield tag="260" ind1=" " ind2=" "> <subfield code="c">2022-11-17</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="a">Faria Oliveira, Augusto</subfield> <subfield code="0">(orcid)0000-0002-0805-3081</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="a">Heine, Thomas</subfield> <subfield code="0">(orcid)0000-0003-2379-6251</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="a">Fischer, Cornelius</subfield> <subfield code="0">(orcid)0000-0003-2416-6438</subfield> </datafield> <datafield tag="542" ind1=" " ind2=" "> <subfield code="l">restricted</subfield> </datafield> <controlfield tag="001">1953</controlfield> </record>
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