November 17, 2022 Dataset Restricted Access

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

MARC21 XML Export

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    <subfield code="a">Schabernack, Jonas</subfield>
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    <subfield code="a">10.14278/rodare.1953</subfield>
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    <subfield code="a">Radionuclide Sorption</subfield>
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    <subfield code="a">Kinetic Monte Carlo</subfield>
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    <subfield code="a">&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;</subfield>
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    <subfield code="a">Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes</subfield>
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