Institute of Fusion Energy and Nuclear Waste Management

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791 to 800 of 850 Results

Ba2+-Attachment-path-alpha-1-255-Movie.xyz Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) chemical/x-xyz - 254.3 KB - SHA-256: a6c317e7a1857a6e8fe93cc635595c1e7e3415a7c80da06f495c5bfb1c323a59 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.
Ba2+-Attachment-path-alpha-1-255-Part-1.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 105.5 KB - SHA-256: 62cb38d4c3b1203ec72d766268867526f36461758a9d1830c2cf1ce2e1b3b79a 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.
Ba2+-attachment-path-alpha-1-255-Part-2.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 158.1 KB - SHA-256: e76d2f79b1244e9352e68f04b2a2c52c6bd6ba599c20244b0100608f7d772be8 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.
Ba2+-attachment-path-alpha-1-27-alternate-Movie.xyz Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) chemical/x-xyz - 35.6 KB - SHA-256: 3cf77346704bc356daf9eaaeaa8b360744e8bccddfe9bdc721ef7c4d537ffcab 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.
Ba2+-attachment-path-alpha-1-27-alternate.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 37.0 KB - SHA-256: 07d40e05c2fe7ade017de6d7fcfb3d91c29036939579a0d59c602c307da60518 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.
Ba2+-attachment-path-alpha-1-27-Movie.xyz Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) chemical/x-xyz - 254.3 KB - SHA-256: 519b90b37471b8cc5d6bc8fe7894a1cc8de090b9bf56c4d86294ebea05a5c58c 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.
Ba2+-attachment-path-alpha-1-27-Part-1.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 105.5 KB - SHA-256: 7fe8d8a53b2ad808a61015063567e822c168fdd46a154c301d0425f6eb0a0ce9 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.
Ba2+-attachment-path-alpha-1-27-Part-2.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 157.9 KB - SHA-256: 5ab3fb19ad6eedc46e68619f31b56135af4ad77de4a3e6c376c7d441e4877b84 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.
Bidentate-Filling_threshold_8-25D-1-not-converged-INPUT-polarization_density.cube Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Unknown - 45.2 MB - SHA-256: 3a2649d95697bcf2abe1eac62e72508bd7422b29a3b62582f61dcddf154fab6b 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.
Bidentate-Filling_threshold_8-25D-1-not-converged-INPUT.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 4.6 KB - SHA-256: 646a037f564d57a53c8b021790c943096afafcd070276c2bc2c98865dfdffcd3 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.

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

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

chemical/x-xyz - 254.3 KB - SHA-256: a6c317e7a1857a6e8fe93cc635595c1e7e3415a7c80da06f495c5bfb1c323a59

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.

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

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 105.5 KB - SHA-256: 62cb38d4c3b1203ec72d766268867526f36461758a9d1830c2cf1ce2e1b3b79a

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.

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

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 158.1 KB - SHA-256: e76d2f79b1244e9352e68f04b2a2c52c6bd6ba599c20244b0100608f7d772be8

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.

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

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

chemical/x-xyz - 35.6 KB - SHA-256: 3cf77346704bc356daf9eaaeaa8b360744e8bccddfe9bdc721ef7c4d537ffcab

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.

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

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 37.0 KB - SHA-256: 07d40e05c2fe7ade017de6d7fcfb3d91c29036939579a0d59c602c307da60518

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.

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

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

chemical/x-xyz - 254.3 KB - SHA-256: 519b90b37471b8cc5d6bc8fe7894a1cc8de090b9bf56c4d86294ebea05a5c58c

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.

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

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 105.5 KB - SHA-256: 7fe8d8a53b2ad808a61015063567e822c168fdd46a154c301d0425f6eb0a0ce9

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.

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

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 157.9 KB - SHA-256: 5ab3fb19ad6eedc46e68619f31b56135af4ad77de4a3e6c376c7d441e4877b84

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.

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

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Unknown - 45.2 MB - SHA-256: 3a2649d95697bcf2abe1eac62e72508bd7422b29a3b62582f61dcddf154fab6b

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.

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

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 4.6 KB - SHA-256: 646a037f564d57a53c8b021790c943096afafcd070276c2bc2c98865dfdffcd3

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.

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