10.26165/JUELICH-DATA/TMXM7DRudin, StefanStefanRudinInstitute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyKowalski, PiotrPiotrKowalskiInstitute of Energy and Climate Research (IEK-13) –, Theory and Computation of Energy Materials, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyKlinkenberg, MartinaMartinaKlinkenbergInstitute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyBosbach, DirkDirkBosbachInstitute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyBrandt, FelixFelixBrandtInstitute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyJülich DATA2024Earth and Environmental SciencesRudin, StefanStefanRudin2024-03-192024-03-2079017898793512641789579157935126511859578101510790018595781042107929185955810141079051859578101510790078947892793412650789278947914126385852256367894789479077899789579091859558101510790118595581015107900185957810191079001859558101510790179167894791278997894790718676108126491264412647126441264812637126481264312640126431263912645640549text/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plainchemical/x-xyztext/plaintext/plainchemical/x-xyztext/plaintext/plainchemical/x-xyztext/plaintext/plainchemical/x-xyztext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plainchemical/x-xyztext/plaintext/plainchemical/x-xyztext/plaintext/plainchemical/x-xyztext/plaintext/plainchemical/x-xyztext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plainapplication/pdf1.0The 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.German Federal Ministry of Education and Reasearch (BMBF)02NUK056B