Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) (ICPSR doi:10.26165/JUELICH-DATA/7H8VDF)

View:

Part 1: Document Description
Part 2: Study Description
Part 5: Other Study-Related Materials
Entire Codebook

Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

doi:10.26165/JUELICH-DATA/7H8VDF

Jülich DATA

2023-07-03

2

Rudin, Stefan; Kowalski, Piotr; Klinkenberg, Martina; Bornhake, Thomas; Bosbach, Dirk; Brandt, Felix, 2023, "Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)", https://doi.org/10.26165/JUELICH-DATA/7H8VDF, Jülich DATA, V2

Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

doi:10.26165/JUELICH-DATA/7H8VDF

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)

Bornhake, Thomas (Institute of Energy and Climate Research (IEK-13) –, Theory and Computation of Energy Materials, 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

2023-06-22

Earth and Environmental Sciences

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.

Label:

001-10_layers-SSCS.txt

Text:

Simulation data of the relaxation of the barite (001) surface, 10 Ba-layers slab with implicit water.

text/plain

Label:

001-10-layers-vac.txt

Text:

Simulation data of the relaxation of the barite (001) surface, 10 Ba-layers slab in vacuum.

text/plain

Label:

001-SSCS.txt

Text:

Simulation data of the relaxation of the barite (001) surface with implicit water.

text/plain

Label:

001.txt

Text:

Simulation data of the relaxation of the barite (001) surface in vacuum.

text/plain

Label:

010-SSCS.txt

Text:

Simulation data of the relaxation of the barite (010) surface with implicit water.

text/plain

Label:

010.txt

Text:

Simulation data of the relaxation of the barite (010) surface in vacuum.

text/plain

Label:

011-SSCS.txt

Text:

Simulation data of the relaxation of the barite (011) surface with implicit water.

text/plain

Label:

011.txt

Text:

Simulation data of the relaxation of the barite (011) surface in vacuum.

text/plain

Label:

012-SSCS.txt

Text:

Simulation data of the relaxation of the barite (012) surface with implicit water.

text/plain

Label:

012.txt

Text:

Simulation data of the relaxation of the barite (012) surface in vacuum.

text/plain

Label:

100-SSCS.txt

Text:

Simulation data of the relaxation of the barite (100) surface with implicit water.

text/plain

Label:

100.txt

Text:

Simulation data of the relaxation of the barite (100) surface in vacuum.

text/plain

Label:

101-SSCS.txt

Text:

Simulation data of the relaxation of the barite (101) surface with implicit water.

text/plain

Label:

101.txt

Text:

Simulation data of the relaxation of the barite (101) surface in vacuum.

text/plain

Label:

201-SSCS.txt

Text:

Simulation data of the relaxation of the barite (201) surface with implicit water.

text/plain

Label:

201.txt

Text:

Simulation data of the relaxation of the barite (201) surface in vacuum.

text/plain

Label:

210-5_layers-SSCS.txt

Text:

Simulation data of the relaxation of the barite (210) surface, 5 Ba-layers slab with implicit water.

text/plain

Label:

210-5_layers-vacuum.txt

Text:

Simulation data of the relaxation of the barite (210) surface, 5 Ba-layers slab in vacuum.

text/plain

Label:

210-8-layers-SSCS.txt

Text:

Simulation data of the relaxation of the barite (210) surface, 8 Ba-layers slab with implicit water.

text/plain

Label:

210-8_layers-vacuum.txt

Text:

Simulation data of the relaxation of the barite (210) surface, 8 Ba-layers slab in vacuum.

text/plain

Label:

210-SSCS.txt

Text:

Simulation data of the relaxation of the barite (210) surface with implicit water.

text/plain

Label:

210.txt

Text:

Simulation data of the relaxation of the barite (210) surface in vacuum.

text/plain

Label:

211-SSCS.txt

Text:

Simulation data of the relaxation of the barite (211) surface with implicit water.

text/plain

Label:

211.txt

Text:

Simulation data of the relaxation of the barite (211) surface in vacuum.

text/plain

Label:

acute-high.txt

Text:

Simulation data of the Ba2+-inner-sphere complex configuration at the high position of the acute [120] step on the (001) surface with implicit water.

text/plain

Label:

acute-low.txt

Text:

Simulation data of the Ba2+-inner-sphere complex configuration at the low position of the acute [120] step on the (001) surface with implicit water.

text/plain

Label:

Ba2+-Attachment-path-alpha-1-255-Movie.xyz

Text:

Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.255: complete Ba2+ attachment process as a sequence of the simulated intermediate structures.

chemical/x-xyz

Label:

Ba2+-Attachment-path-alpha-1-255-Part-1.txt

Text:

Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.255, Part 1: Completely dissolved Ba2+ ion – inner-sphere complex.

text/plain

Label:

Ba2+-attachment-path-alpha-1-255-Part-2.txt

Text:

Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.255, Part 2: inner-sphere complex – complete attachment of the Ba2+ ion.

text/plain

Label:

Ba2+-attachment-path-alpha-1-27-alternate-Movie.xyz

Text:

Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27: alternative path of Ba2+ attachment from the completely dissolved Ba2+ ion to the inner-sphere complex as a sequence of the simulated intermediate structures.

chemical/x-xyz

Label:

Ba2+-attachment-path-alpha-1-27-alternate.txt

Text:

Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27, alternative path from Completely dissolved Ba2+ ion to the inner-sphere complex.

text/plain

Label:

Ba2+-attachment-path-alpha-1-27-Movie.xyz

Text:

Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27: complete Ba2+ attachment process as a sequence of the simulated intermediate structures.

chemical/x-xyz

Label:

Ba2+-attachment-path-alpha-1-27-Part-1.txt

Text:

Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27, Part 1: Completely dissolved Ba2+ ion – inner-sphere complex.

text/plain

Label:

Ba2+-attachment-path-alpha-1-27-Part-2.txt

Text:

Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27, Part 2: inner-sphere complex – complete attachment of the Ba2+ ion.

text/plain

Label:

Bidentate-Filling_threshold_8-25D-1-not-converged-INPUT-polarization_density.cube

Text:

Simulation data of the hydrated barite surface and the hydration of Ba2+ ions of the bidentate structure with two bonds to two sulfates, filling-threshold = 8.25D-1, input-structure - not converged.

application/octet-stream

Label:

Bidentate-Filling_threshold_8-25D-1-not-converged-INPUT.txt

Text:

Simulation data of the Ba2+-bidentate structure with two bonds to two sulfates with implicit water, filling-threshold = 8.25D-1, input-structure - not converged.

text/plain

Label:

Bidentate-Filling_threshold_9-5D-1-polarization_density.cube

Text:

Simulation data of the hydrated barite surface and the hydration of Ba2+ ions of the bidentate structure with two bonds to two sulfates, filling-threshold = 9.5D-1.

application/octet-stream

Label:

Bidentate-Filling_threshold_9-5D-1.txt

Text:

Simulation data of the Ba2+-bidentate structure with two bonds to two sulfates with implicit water, filling-threshold = 9.5D-1.

text/plain

Label:

Bidentate-SSCS_and_explicit_water-not-completely-converged.txt

Text:

Simulation data of bidentate structure with two bonds to two sulfates – the first hydration shell of the attaching Ba2+ simulated with explicit water, other water simulated implicitly, filling-threshold = 8.25D-1 – not fully converged.

text/plain

Label:

LDA-200-444.txt

Text:

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: LDA, Cutoff energy (ecutwfc): 200, k-points: 444

text/plain

Label:

obtuse-high.txt

Text:

Simulation data of the Ba2+-inner-sphere complex configuration at the high position of the obtuse [120] step on the (001) surface with implicit water.

text/plain

Label:

obtuse-low.txt

Text:

Simulation data of the Ba2+-inner-sphere complex configuration at the low position of the obtuse [120] step on the (001) surface with implicit water.

text/plain

Label:

pbe-200-444.txt

Text:

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbe, Cutoff energy (ecutwfc): 200, k-points: 444

text/plain

Label:

pbe-50-334.txt

Text:

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbe, Cutoff energy (ecutwfc): 50, k-points: 334

text/plain

Label:

pbesol-100-444.txt

Text:

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 100, k-points: 444

text/plain

Label:

pbesol-200-222.txt

Text:

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 222

text/plain

Label:

pbesol-200-333.txt

Text:

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 333

text/plain

Label:

pbesol-200-444.txt

Text:

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 444

text/plain

Label:

pbesol-200-666.txt

Text:

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 666

text/plain

Label:

pbesol-20-444.txt

Text:

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 20, k-points: 444

text/plain

Label:

pbesol-400-444.txt

Text:

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 400, k-points: 444

text/plain

Label:

pbesol-50-334.txt

Text:

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 50, k-points: 334

text/plain

Label:

pbesol-50-444.txt

Text:

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc):50, k-points: 444

text/plain

Label:

read_me-1.txt

text/plain