April 1, 2021 Dataset Restricted Access

Schabernack, Jonas; Kurganskaya, Inna; Fischer, Cornelius; Luttge, Andreas

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  <identifier identifierType="DOI">10.14278/rodare.912</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>
      <affiliation>HZDR</affiliation>
    </creator>
    <creator>
      <creatorName>Kurganskaya, Inna</creatorName>
      <givenName>Inna</givenName>
      <familyName>Kurganskaya</familyName>
      <affiliation>University of Bremen</affiliation>
    </creator>
    <creator>
      <creatorName>Fischer, Cornelius</creatorName>
      <givenName>Cornelius</givenName>
      <familyName>Fischer</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-2416-6438</nameIdentifier>
      <affiliation>HZDR</affiliation>
    </creator>
    <creator>
      <creatorName>Luttge, Andreas</creatorName>
      <givenName>Andreas</givenName>
      <familyName>Luttge</familyName>
      <affiliation>University of Bremen</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Data for: Influence of Muscovite (001) Surface Nanotopography on Radionuclide Adsorption studied by kinetic Monte Carlo Simulations</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2021</publicationYear>
  <dates>
    <date dateType="Issued">2021-04-01</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/912</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-32491</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsReferencedBy">https://www.hzdr.de/publications/Publ-32483</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.911</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;Raw Data for the Publication: Influence of Muscovite (001) Surface Nanotopography on Europium Adsorption studied by kinetic Monte Carlo Simulations&lt;/p&gt;

&lt;p&gt;Kinetic Monte Carlo (KMC) simulations were performed on the (001) muscovite face.&lt;br&gt;
KMC simulations were divided in two parts: (1) surface dissolution (2) europium (Eu3+) adsorption to resulting surface&lt;/p&gt;

&lt;p&gt;Simulation Settings:&lt;br&gt;
&amp;nbsp;&amp;nbsp; &amp;nbsp;- Surface Size [unit cells]: 700 in a, 300 in b, 8 in c&lt;br&gt;
&amp;nbsp;&amp;nbsp; &amp;nbsp;- Dissolved Atoms: 2,000,000&lt;br&gt;
&amp;nbsp;&amp;nbsp; &amp;nbsp;- Adsorbed Atoms: 300,000&lt;/p&gt;

&lt;p&gt;KMC Simulations:&lt;br&gt;
&amp;nbsp;&amp;nbsp; &amp;nbsp;- Case(I)&amp;nbsp; [1PitDepth6]&amp;nbsp; : One single etch pit with a depth of 6 unit cells or ~12 nm / 10 Simulation Runs&lt;br&gt;
&amp;nbsp;&amp;nbsp; &amp;nbsp;- Case(II) [6PitsDepth1] : Six inital etch pits with depths of 1 uni cell or ~2 nm / 10 Simulation Runs&lt;br&gt;
&amp;nbsp;&amp;nbsp; &amp;nbsp;- Study of etch pit depth vs. number of octahedral surface atoms [OctahedralSitesDepth]: Six simulations with pit depths from 1 to 6 unit cells / 1 Simulation Run each&lt;/p&gt;

&lt;p&gt;Produced Output Data from KMC Simulations. Each Run contains:&lt;br&gt;
&amp;nbsp;&amp;nbsp; &amp;nbsp;- Number of Adsorbed Atoms and Time (Ad_Num.txt)&lt;br&gt;
&amp;nbsp;&amp;nbsp; &amp;nbsp;- Number of Adsorbed Atoms by Position and Time (Ad_Site_Stat.txt)&lt;br&gt;
&amp;nbsp;&amp;nbsp; &amp;nbsp;- Number of Dissolved Atoms and Time (diss_num_1.txt)&lt;br&gt;
&amp;nbsp;&amp;nbsp; &amp;nbsp;- Number of Dissolved Atoms by Position and Time (site_stats_1.txt)&lt;br&gt;
&amp;nbsp;&amp;nbsp; &amp;nbsp;- Four Files for Adsorption Visualization (Ad_mov_01 to _04.pdb)&lt;br&gt;
&amp;nbsp;&amp;nbsp; &amp;nbsp;- Four Files for Dissolution Visualization (m_mov_001_1 to _4.pdb)&lt;/p&gt;

&lt;p&gt;&amp;nbsp;&amp;nbsp; &amp;nbsp;.pdb files can be opened and viewed by using the Visual Molecular Dynamics (VMD) viewer (https://www.ks.uiuc.edu/Research/vmd/)&lt;br&gt;
&amp;nbsp;&amp;nbsp; &amp;nbsp;&amp;nbsp;&amp;nbsp; &amp;nbsp;Humphrey, W., Dalke, A. and Schulten, K., &amp;quot;VMD - Visual Molecular Dynamics&amp;quot;, J. Molec. Graphics, 1996, vol. 14, pp. 33-38.&lt;/p&gt;</description>
  </descriptions>
</resource>