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The dataverse of the Institute of Energy and Climate Research – Nuclear Waste Management (IEK-6)
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Jul 3, 2023
Rudin, Stefan; Kowalski, Piotr; Klinkenberg, Martina; Bornhake, Thomas; Bosbach, Dirk; Brandt, Felix, 2023, "Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)",, Jülich DATA, V1
The ability of a hybrid density functional theory (DFT)-continuum solvation approach was tested to simulate processes relevant to sorption and crystal growth at the solid-water interface with the highest possible accuracy. The focus was on studying the nucleation of Ba2+ kinks at...
Jun 20, 2023
Yang, Yuankai, 2023, "Simulation data for: Pore-scale modeling of water and ion diffusion in partially saturated clays",, Jülich DATA, V1
This dataset contains a table of simulated relative effective diffusion coefficients in partially saturated clays under various conditions by a pore-scale model. In addition, the electric potential distribution and the concentration distributions of tritiated water, 22Na+ and 125...
Mar 21, 2023
Marques Fernandes, Maria; Klinkenberg, Martina; Baeyens, Bart; Brandt, Felix, 2023, "Experimental data for: Adsorption of Ba and 226Ra on illite: a comparative experimental and modelling study",, Jülich DATA, V2
The adsorption of Ba and 226Ra on Na-illite (Illite du Puy, IdP) was studied in single element experiments as a function of pH and ionic strength. In addition, 137Ba/133Ba isotherms at different pH values were measured and the adsorption of trace 226Ra was quantified as a functio...
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