November 17, 2022 Dataset Restricted Access

Schabernack, Jonas; Faria Oliveira, Augusto; Heine, Thomas; Fischer, Cornelius

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  <identifier identifierType="DOI">10.14278/rodare.1953</identifier>
  <creators>
    <creator>
      <creatorName>Schabernack, Jonas</creatorName>
      <givenName>Jonas</givenName>
      <familyName>Schabernack</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-2365-2776</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Faria Oliveira, Augusto</creatorName>
      <givenName>Augusto</givenName>
      <familyName>Faria Oliveira</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-0805-3081</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Heine, Thomas</creatorName>
      <givenName>Thomas</givenName>
      <familyName>Heine</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-2379-6251</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Fischer, Cornelius</creatorName>
      <givenName>Cornelius</givenName>
      <familyName>Fischer</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-2416-6438</nameIdentifier>
    </creator>
  </creators>
  <titles>
    <title>Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2022</publicationYear>
  <subjects>
    <subject>Radionuclide Sorption</subject>
    <subject>Kinetic Monte Carlo</subject>
    <subject>Density Functional Theory</subject>
    <subject>Muscovite</subject>
    <subject>Europium</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2022-11-17</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/1953</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsReferencedBy">https://www.hzdr.de/publications/Publ-35468</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-35469</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.1952</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/energy</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/rodare</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="info:eu-repo/semantics/restrictedAccess">Restricted Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;Dataset of outputs produced by DFT and KMC simulation described in the associated paper.&lt;/p&gt;

&lt;p&gt;KMC data:&lt;/p&gt;

&lt;ul&gt;
	&lt;li&gt;Adsorption distribution (Ad_mov_01.pdb to Ad_mov_10.pdb)&lt;/li&gt;
	&lt;li&gt;Surface nanotopography (surface_1.pdb)&lt;/li&gt;
	&lt;li&gt;Statistic files for dissolution and adsorption (Ad_num.txt, Ad_Sites_Stat.txt, sites_stat_1.txt, diss_num.txt)&lt;/li&gt;
	&lt;li&gt;Input files (testmusc9_KMC_Mica_1_6.inp, EuAdsorption_2_0.inp)&lt;/li&gt;
	&lt;li&gt;Excel files for adsorption evaluation (Adsorption_Results_File), input energy calculation (EnergyParameterCalc) and site sorting (Site-INDL-Sorting)&lt;/li&gt;
&lt;/ul&gt;

&lt;p&gt;DFT data:&lt;/p&gt;

&lt;ul&gt;
	&lt;li&gt;Excel file adsorption energy barriers (Adsorption_Energy_Barrier)&lt;/li&gt;
	&lt;li&gt;Site adsorption energies (.cvs files)&lt;/li&gt;
	&lt;li&gt;Site adsorption trajectories (.xyz files)&lt;/li&gt;
&lt;/ul&gt;

&lt;p&gt;Excel file for the estimation of the desorption factor&lt;/p&gt;</description>
  </descriptions>
</resource>