Simulation data for: The anisotropy of barite during crystal growth and the uptake of Radium (ICPSR doi:10.26165/JUELICH-DATA/TMXM7D)

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Simulation data for: The anisotropy of barite during crystal growth and the uptake of Radium

doi:10.26165/JUELICH-DATA/TMXM7D

Jülich DATA

2024-03-20

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Rudin, Stefan; Kowalski, Piotr; Klinkenberg, Martina; Bosbach, Dirk; Brandt, Felix, 2024, "Simulation data for: The anisotropy of barite during crystal growth and the uptake of Radium", https://doi.org/10.26165/JUELICH-DATA/TMXM7D, Jülich DATA, V1

Simulation data for: The anisotropy of barite during crystal growth and the uptake of Radium

doi:10.26165/JUELICH-DATA/TMXM7D

Rudin, Stefan (Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany)

Kowalski, Piotr (Institute of Energy and Climate Research (IEK-13) –, Theory and Computation of Energy Materials, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany)

Klinkenberg, Martina (Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany)

Bosbach, Dirk (Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany)

Brandt, Felix (Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany)

02NUK056B

Jülich DATA

Rudin, Stefan

Rudin, Stefan

2024-03-19

Earth and Environmental Sciences

The role of Ba2+ kink-site nucleation and step growth for the kinetics of anisotropic barite-(001) growth and Ra2+ kink-site nucleation for the activation energy of Ra uptake into the barite structure was investigated using atomistic modeling approaches. Ba2+ and Ra2+ kink-site nucleation processes were performed with a hybrid Density-functional theory – continuum solvation method, the last steps of further step growth via Ba2+ attachment was performed by classical Molecular dynamics simulations. This dataset contains the input and output files of all simulations performed in this study.

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Ba2+-acute-high-end.txt

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Ba2+-acute-high-inner-sphere.txt

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Ba2+-acute-high-start.txt

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Ba2+-acute-high.txt

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Ba2+-acute-low-end.txt

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Ba2+-acute-low-inner-sphere.txt

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Ba2+-acute-low-start.txt

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Ba2+-acute-low.txt

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Ba2+-attachment-path-acute-high-Movie.xyz

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Ba2+-attachment-path-acute-high-Part-1.txt

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Ba2+-attachment-path-acute-high-Part-2.txt

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Ba2+-attachment-path-acute-low-Movie.xyz

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Ba2+-attachment-path-acute-low-Part-1.txt

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Ba2+-attachment-path-acute-low-Part-2.txt

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Ba2+-attachment-path-obtuse-high-Movie.xyz

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Ba2+-attachment-path-obtuse-high-Part-1.txt

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Ba2+-attachment-path-obtuse-high-Part-2.txt

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Ba2+-attachment-path-obtuse-low-Movie.xyz

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Ba2+-attachment-path-obtuse-low-Part-1.txt

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Ba2+-attachment-path-obtuse-low-Part-2.txt

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Ba2+-obtuse-high-end.txt

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Ba2+-obtuse-high-inner-sphere.txt

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Ba2+-obtuse-high-start.txt

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Ba2+-obtuse-high.txt

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Ba2+-obtuse-low-end.txt

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Ba2+-obtuse-low-inner-sphere.txt

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Ba2+-obtuse-low-start.txt

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Ba2+-obtuse-low.txt

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Bulk-barite.txt

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Bulk-H2O.txt

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Ra2+-acute-high-end.txt

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Ra2+-acute-high-inner-sphere.txt

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Ra2+-acute-high-start.txt

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Ra2+-acute-low-end.txt

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Ra2+-acute-low-inner-sphere.txt

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Ra2+-acute-low-start.txt

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Ra2+-attachment-path-acute-high-Movie.xyz

chemical/x-xyz

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Ra2+-attachment-path-acute-high-Part-1.txt

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Ra2+-attachment-path-acute-high-Part-2.txt

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Ra2+-attachment-path-acute-low-Movie.xyz

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Ra2+-attachment-path-acute-low-Part-1.txt

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Ra2+-attachment-path-acute-low-Part-2.txt

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Ra2+-attachment-path-obtuse-high-Movie.xyz

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Ra2+-attachment-path-obtuse-high-Part-1.txt

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Ra2+-attachment-path-obtuse-high-Part-2.txt

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Ra2+-attachment-path-obtuse-low-Movie.xyz

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Ra2+-attachment-path-obtuse-low-Part-1.txt

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Ra2+-attachment-path-obtuse-low-Part-2.txt

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Ra2+-obtuse-high-end.txt

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Ra2+-obtuse-high-inner-sphere.txt

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Ra2+-obtuse-high-start.txt

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Ra2+-obtuse-low-end.txt

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Ra2+-obtuse-low-inner-sphere.txt

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Ra2+-obtuse-low-start.txt

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RaSO4-unitcell.txt

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read_me.txt

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SO42--acute-high-Ba2+-high.txt

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SO42--acute-high-Ba2+-low.txt

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SO42--acute-high.txt

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SO42--acute-low-Ba2+-high.txt

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SO42--acute-low-Ba2+-low.txt

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SO42--acute-low.txt

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SO42--obtuse-high-Ba2+-high.txt

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SO42--obtuse-high-Ba2+-low.txt

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SO42--obtuse-high.txt

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SO42--obtuse-low-Ba2+-high.txt

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SO42--obtuse-low-Ba2+-low.txt

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SO42--obtuse-low.txt

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Supporting-information.pdf

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