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2,361 to 2,370 of 3,053 Results

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.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-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.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.
Bidentate-Filling_threshold_9-5D-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 - 7.7 KB - SHA-256: 57d2ea4a35286d3c7cc7846091edce848d66e922b27b4728ae157e26cce0b100 Simulation data of the Ba2+-bidentate structure with two bonds to two sulfates with implicit water, filling-threshold = 9.5D-1.
Bidentate-SSCS_and_explicit_water-not-completely-converged.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 - 8.7 KB - SHA-256: 92e5521494d8005ce838eafd3e5396011c7b9480dec056109790f5f07ebd90af 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.
LDA-200-444.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 - 1.9 KB - SHA-256: 268a2b760405f3bd118c9a110c7bb314ac56dd791ce06eab4d8cf71fb00cc6a6 Simulation data of the barite unit cell relaxation with Exchange-correlation functional: LDA, Cutoff energy (ecutwfc): 200, k-points: 444
obtuse-high.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 - 7.7 KB - SHA-256: f891274ae221fdb5c2923807a404fa192953302936c348ca6fa38c553fa80d18 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.

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.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-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.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.

Bidentate-Filling_threshold_9-5D-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 - 7.7 KB - SHA-256: 57d2ea4a35286d3c7cc7846091edce848d66e922b27b4728ae157e26cce0b100

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

Bidentate-SSCS_and_explicit_water-not-completely-converged.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 - 8.7 KB - SHA-256: 92e5521494d8005ce838eafd3e5396011c7b9480dec056109790f5f07ebd90af

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.

LDA-200-444.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 - 1.9 KB - SHA-256: 268a2b760405f3bd118c9a110c7bb314ac56dd791ce06eab4d8cf71fb00cc6a6

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

obtuse-high.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 - 7.7 KB - SHA-256: f891274ae221fdb5c2923807a404fa192953302936c348ca6fa38c553fa80d18

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.

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