Dataset Restricted Access
Schabernack, Jonas; Kurganskaya, Inna; Fischer, Cornelius; Luttge, Andreas
<?xml version='1.0' encoding='UTF-8'?> <record xmlns="http://www.loc.gov/MARC21/slim"> <leader>00000nmm##2200000uu#4500</leader> <datafield tag="700" ind1=" " ind2=" "> <subfield code="a">Kurganskaya, Inna</subfield> <subfield code="u">University of Bremen</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="a">Fischer, Cornelius</subfield> <subfield code="u">HZDR</subfield> <subfield code="0">(orcid)0000-0003-2416-6438</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="a">Luttge, Andreas</subfield> <subfield code="u">University of Bremen</subfield> </datafield> <datafield tag="980" ind1=" " ind2=" "> <subfield code="a">dataset</subfield> </datafield> <datafield tag="260" ind1=" " ind2=" "> <subfield code="c">2021-04-01</subfield> </datafield> <datafield tag="542" ind1=" " ind2=" "> <subfield code="l">restricted</subfield> </datafield> <datafield tag="024" ind1=" " ind2=" "> <subfield code="a">10.14278/rodare.912</subfield> <subfield code="2">doi</subfield> </datafield> <datafield tag="100" ind1=" " ind2=" "> <subfield code="a">Schabernack, Jonas</subfield> <subfield code="u">HZDR</subfield> <subfield code="0">(orcid)0000-0003-2365-2776</subfield> </datafield> <datafield tag="520" ind1=" " ind2=" "> <subfield code="a"><p>Raw Data for the Publication: Influence of Muscovite (001) Surface Nanotopography on Europium Adsorption studied by kinetic Monte Carlo Simulations</p> <p>Kinetic Monte Carlo (KMC) simulations were performed on the (001) muscovite face.<br> KMC simulations were divided in two parts: (1) surface dissolution (2) europium (Eu3+) adsorption to resulting surface</p> <p>Simulation Settings:<br> &nbsp;&nbsp; &nbsp;- Surface Size [unit cells]: 700 in a, 300 in b, 8 in c<br> &nbsp;&nbsp; &nbsp;- Dissolved Atoms: 2,000,000<br> &nbsp;&nbsp; &nbsp;- Adsorbed Atoms: 300,000</p> <p>KMC Simulations:<br> &nbsp;&nbsp; &nbsp;- Case(I)&nbsp; [1PitDepth6]&nbsp; : One single etch pit with a depth of 6 unit cells or ~12 nm / 10 Simulation Runs<br> &nbsp;&nbsp; &nbsp;- Case(II) [6PitsDepth1] : Six inital etch pits with depths of 1 uni cell or ~2 nm / 10 Simulation Runs<br> &nbsp;&nbsp; &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</p> <p>Produced Output Data from KMC Simulations. Each Run contains:<br> &nbsp;&nbsp; &nbsp;- Number of Adsorbed Atoms and Time (Ad_Num.txt)<br> &nbsp;&nbsp; &nbsp;- Number of Adsorbed Atoms by Position and Time (Ad_Site_Stat.txt)<br> &nbsp;&nbsp; &nbsp;- Number of Dissolved Atoms and Time (diss_num_1.txt)<br> &nbsp;&nbsp; &nbsp;- Number of Dissolved Atoms by Position and Time (site_stats_1.txt)<br> &nbsp;&nbsp; &nbsp;- Four Files for Adsorption Visualization (Ad_mov_01 to _04.pdb)<br> &nbsp;&nbsp; &nbsp;- Four Files for Dissolution Visualization (m_mov_001_1 to _4.pdb)</p> <p>&nbsp;&nbsp; &nbsp;.pdb files can be opened and viewed by using the Visual Molecular Dynamics (VMD) viewer (https://www.ks.uiuc.edu/Research/vmd/)<br> &nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;Humphrey, W., Dalke, A. and Schulten, K., &quot;VMD - Visual Molecular Dynamics&quot;, J. Molec. Graphics, 1996, vol. 14, pp. 33-38.</p></subfield> </datafield> <datafield tag="909" ind1="C" ind2="O"> <subfield code="o">oai:rodare.hzdr.de:912</subfield> <subfield code="p">openaire_data</subfield> <subfield code="p">user-rodare</subfield> </datafield> <controlfield tag="005">20210428095216.0</controlfield> <datafield tag="245" ind1=" " ind2=" "> <subfield code="a">Data for: Influence of Muscovite (001) Surface Nanotopography on Radionuclide Adsorption studied by kinetic Monte Carlo Simulations</subfield> </datafield> <datafield tag="980" ind1=" " ind2=" "> <subfield code="a">user-rodare</subfield> </datafield> <controlfield tag="001">912</controlfield> <datafield tag="773" ind1=" " ind2=" "> <subfield code="a">https://www.hzdr.de/publications/Publ-32491</subfield> <subfield code="i">isIdenticalTo</subfield> <subfield code="n">url</subfield> </datafield> <datafield tag="773" ind1=" " ind2=" "> <subfield code="a">https://www.hzdr.de/publications/Publ-32483</subfield> <subfield code="i">isReferencedBy</subfield> <subfield code="n">url</subfield> </datafield> <datafield tag="773" ind1=" " ind2=" "> <subfield code="a">10.14278/rodare.911</subfield> <subfield code="i">isVersionOf</subfield> <subfield code="n">doi</subfield> </datafield> </record>
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