{"@context":"http://schema.org","@type":"Dataset","@id":"https://doi.org/10.26165/JUELICH-DATA/TMXM7D","identifier":"https://doi.org/10.26165/JUELICH-DATA/TMXM7D","name":"Simulation data for: The anisotropy of barite during crystal growth and the uptake of Radium","creator":[{"name":"Rudin, Stefan","affiliation":"Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany"},{"name":"Kowalski, Piotr","affiliation":"Institute of Energy and Climate Research (IEK-13) –, Theory and Computation of Energy Materials, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany"},{"name":"Klinkenberg, Martina","affiliation":"Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany"},{"name":"Bosbach, Dirk","affiliation":"Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany"},{"name":"Brandt, Felix","affiliation":"Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany"}],"author":[{"name":"Rudin, Stefan","affiliation":"Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany"},{"name":"Kowalski, Piotr","affiliation":"Institute of Energy and Climate Research (IEK-13) –, Theory and Computation of Energy Materials, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany"},{"name":"Klinkenberg, Martina","affiliation":"Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany"},{"name":"Bosbach, Dirk","affiliation":"Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany"},{"name":"Brandt, Felix","affiliation":"Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany"}],"datePublished":"2024-03-20","dateModified":"2024-03-20","version":"1","description":["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."],"keywords":["Earth and Environmental Sciences"],"license":{"@type":"Dataset"},"includedInDataCatalog":{"@type":"DataCatalog","name":"Jülich DATA","url":"https://data.fz-juelich.de"},"publisher":{"@type":"Organization","name":"Jülich DATA"},"provider":{"@type":"Organization","name":"Jülich DATA"},"funder":[{"@type":"Organization","name":"German Federal Ministry of Education and Reasearch 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