November 17, 2022 Dataset Restricted Access

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

DCAT Export

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    <dct:title>Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes</dct:title>
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    <dcat:keyword>Radionuclide Sorption</dcat:keyword>
    <dcat:keyword>Kinetic Monte Carlo</dcat:keyword>
    <dcat:keyword>Density Functional Theory</dcat:keyword>
    <dcat:keyword>Muscovite</dcat:keyword>
    <dcat:keyword>Europium</dcat:keyword>
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    <dct:description>&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;</dct:description>
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