Dataset

FZJ-2023-03790

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Rudin, S. (Corresponding author)FZJ* ; Kowalski, P.FZJ* ; Klinkenberg, M.FZJ* ; Bornhake, T. ; Bosbach, D.FZJ* ; Brandt, F.FZJ*

2023
Jülich DATA

This record in other databases:

Please use a persistent id in citations: doi:10.26165/JUELICH-DATA/7H8VDF

Abstract: 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 the (001) surface, which is relevant to barite growth. This dataset contains the relaxed structures including their final energy of all simulations performed to test and verify the method.

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Contributing Institute(s):

1. Nukleare Entsorgung (IEK-6)
2. IEK-13 (IEK-13)

Research Program(s):

1. 1411 - Nuclear Waste Disposal (POF4-141) (POF4-141)
2. Verbundprojekt KRIMI: Kinetik der Radionuklidimmobilisierung durch endlagerrelevante Mischkristalle, Teilprojekt B (02NUK056B) (02NUK056B)

Appears in the scientific report 2023

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