Simulation data for: The anisotropy of barite during crystal growth and the uptake of Radiumdoi:10.26165/JUELICH-DATA/TMXM7DJülich DATA2024-03-201Rudin, 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, V1Simulation data for: The anisotropy of barite during crystal growth and the uptake of Radiumdoi:10.26165/JUELICH-DATA/TMXM7DRudin, StefanKowalski, PiotrKlinkenberg, MartinaBosbach, DirkBrandt, Felix02NUK056BJülich DATARudin, StefanRudin, Stefan2024-03-19Earth and Environmental SciencesThe 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.Ba2+-acute-high-end.txttext/plainBa2+-acute-high-inner-sphere.txttext/plainBa2+-acute-high-start.txttext/plainBa2+-acute-high.txttext/plainBa2+-acute-low-end.txttext/plainBa2+-acute-low-inner-sphere.txttext/plainBa2+-acute-low-start.txttext/plainBa2+-acute-low.txttext/plainBa2+-attachment-path-acute-high-Movie.xyzchemical/x-xyzBa2+-attachment-path-acute-high-Part-1.txttext/plainBa2+-attachment-path-acute-high-Part-2.txttext/plainBa2+-attachment-path-acute-low-Movie.xyzchemical/x-xyzBa2+-attachment-path-acute-low-Part-1.txttext/plainBa2+-attachment-path-acute-low-Part-2.txttext/plainBa2+-attachment-path-obtuse-high-Movie.xyzchemical/x-xyzBa2+-attachment-path-obtuse-high-Part-1.txttext/plainBa2+-attachment-path-obtuse-high-Part-2.txttext/plainBa2+-attachment-path-obtuse-low-Movie.xyzchemical/x-xyzBa2+-attachment-path-obtuse-low-Part-1.txttext/plainBa2+-attachment-path-obtuse-low-Part-2.txttext/plainBa2+-obtuse-high-end.txttext/plainBa2+-obtuse-high-inner-sphere.txttext/plainBa2+-obtuse-high-start.txttext/plainBa2+-obtuse-high.txttext/plainBa2+-obtuse-low-end.txttext/plainBa2+-obtuse-low-inner-sphere.txttext/plainBa2+-obtuse-low-start.txttext/plainBa2+-obtuse-low.txttext/plainBulk-barite.txttext/plainBulk-H2O.txttext/plainRa2+-acute-high-end.txttext/plainRa2+-acute-high-inner-sphere.txttext/plainRa2+-acute-high-start.txttext/plainRa2+-acute-low-end.txttext/plainRa2+-acute-low-inner-sphere.txttext/plainRa2+-acute-low-start.txttext/plainRa2+-attachment-path-acute-high-Movie.xyzchemical/x-xyzRa2+-attachment-path-acute-high-Part-1.txttext/plainRa2+-attachment-path-acute-high-Part-2.txttext/plainRa2+-attachment-path-acute-low-Movie.xyzchemical/x-xyzRa2+-attachment-path-acute-low-Part-1.txttext/plainRa2+-attachment-path-acute-low-Part-2.txttext/plainRa2+-attachment-path-obtuse-high-Movie.xyzchemical/x-xyzRa2+-attachment-path-obtuse-high-Part-1.txttext/plainRa2+-attachment-path-obtuse-high-Part-2.txttext/plainRa2+-attachment-path-obtuse-low-Movie.xyzchemical/x-xyzRa2+-attachment-path-obtuse-low-Part-1.txttext/plainRa2+-attachment-path-obtuse-low-Part-2.txttext/plainRa2+-obtuse-high-end.txttext/plainRa2+-obtuse-high-inner-sphere.txttext/plainRa2+-obtuse-high-start.txttext/plainRa2+-obtuse-low-end.txttext/plainRa2+-obtuse-low-inner-sphere.txttext/plainRa2+-obtuse-low-start.txttext/plainRaSO4-unitcell.txttext/plainread_me.txttext/plainSO42--acute-high-Ba2+-high.txttext/plainSO42--acute-high-Ba2+-low.txttext/plainSO42--acute-high.txttext/plainSO42--acute-low-Ba2+-high.txttext/plainSO42--acute-low-Ba2+-low.txttext/plainSO42--acute-low.txttext/plainSO42--obtuse-high-Ba2+-high.txttext/plainSO42--obtuse-high-Ba2+-low.txttext/plainSO42--obtuse-high.txttext/plainSO42--obtuse-low-Ba2+-high.txttext/plainSO42--obtuse-low-Ba2+-low.txttext/plainSO42--obtuse-low.txttext/plainSupporting-information.pdfapplication/pdf