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811 to 820 of 850 Results

pbesol-200-333.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: 0cd9fa7ad51dea65d29b2e8fabd6df7ec8fa688aef130ddc05232e453521dd22 Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 333
pbesol-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: 06861a8fff040c694ea2b5539340dae2dd1b2572210479bed34feaf3f90657ff Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 444
pbesol-200-666.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: 82918a879e5383b988ea3c498a308dd46c9875277004dcb843513795083fe83f Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 666
pbesol-20-444.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: ec4c1a95518508f3334db8dbd39098f788c3f4c6929a3f0251a8b669f7580d40 Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 20, k-points: 444
pbesol-400-444.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: 28229d9cc92931df9b77fd6b8a40b5e817c5d9162df61a16537e8e9f95c860d0 Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 400, k-points: 444
pbesol-50-334.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: 6ee95c5bad3605c259dfec744f8d601d0a43215e02d3d81b1d94f9b403c5add7 Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 50, k-points: 334
pbesol-50-444.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: 63044856eaad2885bf7cab1c883f69745dd7ff4cfa0c42fda37e686e84884dad Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc):50, k-points: 444
3D electric potential distribution at water saturation of 0.73.dat.7z Jun 20, 2023 - Simulation data for: Pore-scale modeling of water and ion diffusion in partially saturated clays 7Z Archive - 137.4 MB - SHA-256: bc2bb67a120071b8dc5f2abe665c3f6139311ff87414a7d93e9f14bad4b3be66 It is 3D electric potential distribution in the clay at a water saturation of 0.73. Extract the file and open it by Paraview.
3D electric potential distribution at water saturation of 1.0.dat.7z Jun 20, 2023 - Simulation data for: Pore-scale modeling of water and ion diffusion in partially saturated clays 7Z Archive - 154.5 MB - SHA-256: 0ba4ac34242405d18523a5157839ee4cc2defd76c92163254b3456635f250cc9 It is 3D electric potential distribution in the clay at a water saturation of 1.0. Extract the file and open it by Paraview.
3D Na and I concentration distribution at water saturation of 0.73.dat.7z Jun 20, 2023 - Simulation data for: Pore-scale modeling of water and ion diffusion in partially saturated clays 7Z Archive - 210.3 MB - SHA-256: fa2d5b6bb79941809def1e4002b8b780feb172b6794488c9b1aedf72d5b2f32e It is concentration distributions of 22Na+ and 125I- tracers in the clay at a water saturation of 0.73. Extract the file and open it by Paraview.

pbesol-200-333.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: 0cd9fa7ad51dea65d29b2e8fabd6df7ec8fa688aef130ddc05232e453521dd22

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

pbesol-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: 06861a8fff040c694ea2b5539340dae2dd1b2572210479bed34feaf3f90657ff

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

pbesol-200-666.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: 82918a879e5383b988ea3c498a308dd46c9875277004dcb843513795083fe83f

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

pbesol-20-444.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: ec4c1a95518508f3334db8dbd39098f788c3f4c6929a3f0251a8b669f7580d40

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

pbesol-400-444.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: 28229d9cc92931df9b77fd6b8a40b5e817c5d9162df61a16537e8e9f95c860d0

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

pbesol-50-334.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: 6ee95c5bad3605c259dfec744f8d601d0a43215e02d3d81b1d94f9b403c5add7

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

pbesol-50-444.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: 63044856eaad2885bf7cab1c883f69745dd7ff4cfa0c42fda37e686e84884dad

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

3D electric potential distribution at water saturation of 0.73.dat.7z

Jun 20, 2023 - Simulation data for: Pore-scale modeling of water and ion diffusion in partially saturated clays

7Z Archive - 137.4 MB - SHA-256: bc2bb67a120071b8dc5f2abe665c3f6139311ff87414a7d93e9f14bad4b3be66

It is 3D electric potential distribution in the clay at a water saturation of 0.73. Extract the file and open it by Paraview.

3D electric potential distribution at water saturation of 1.0.dat.7z

Jun 20, 2023 - Simulation data for: Pore-scale modeling of water and ion diffusion in partially saturated clays

7Z Archive - 154.5 MB - SHA-256: 0ba4ac34242405d18523a5157839ee4cc2defd76c92163254b3456635f250cc9

It is 3D electric potential distribution in the clay at a water saturation of 1.0. Extract the file and open it by Paraview.

3D Na and I concentration distribution at water saturation of 0.73.dat.7z

Jun 20, 2023 - Simulation data for: Pore-scale modeling of water and ion diffusion in partially saturated clays

7Z Archive - 210.3 MB - SHA-256: fa2d5b6bb79941809def1e4002b8b780feb172b6794488c9b1aedf72d5b2f32e

It is concentration distributions of 22Na+ and 125I- tracers in the clay at a water saturation of 0.73. Extract the file and open it by Paraview.

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