April 1, 2021 Dataset Restricted Access

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

DCAT Export

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    <dct:title>Data for: Influence of Muscovite (001) Surface Nanotopography on Radionuclide Adsorption studied by kinetic Monte Carlo Simulations</dct:title>
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    <dct:description>&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;</dct:description>
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