Molecular Simulation

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File Type: Data

91 to 100 of 100 Results

pore_ideal_toluene_diffusion_einstein.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 25.0 KB - MD5: 5ff66dcfc33ab1c04abe27edd9094f32 Radial diffusion profile of the center of mass of toluene within the pore determined using the Einstein method from a simulation of an ideal pore with pure toluene simulated at 295K in HDF5 format.
pore_ideal_toluene_diffusion_smoluchowski.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 878.7 KB - MD5: e4d33b0026cfb37dc776c0d122c33842 Diffusion profile of the center of mass of toluene along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure toluene simulated at 295K in HDF5 format.
pore_ideal_water_density.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 20.8 KB - MD5: f5552ed46d3e2c8061312edb6d4c30fe Density profiles inside and outside the pore of the center of mass of water from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.
pore_ideal_water_density_sioh.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 20.8 KB - MD5: 09a727528f728d618a973de0de5670b5 Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.
pore_ideal_water_diffusion_einstein.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 25.0 KB - MD5: d03a6736052c200507ea652ada3ebc2c Radial diffusion profile of the center of mass of water within the pore determined using the Einstein method from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.
pore_ideal_water_diffusion_smoluchowski.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 878.7 KB - MD5: 7719619dc2a4edcdbb1dd4ea3b9ff915 Diffusion profile of the center of mass of water along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.
bcd_1_ben_1_plumed.dat Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Fixed Field Text Data - 1.3 KB - MD5: b771f01053e499ba873cda9f424bdc0c Plumed data file of the simulation box with 1 beta-CD molecule and 1 benzene molecule with 1000 water molecules in plumed format.
bcd_1_pnp_1_plumed.dat Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Fixed Field Text Data - 1.4 KB - MD5: 9e0b9121457a7b707be73a030e4e8b4c Plumed data file of the simulation box with 1 beta-CD molecule and 1 p-nitrophenol molecule with 1000 water molecules in plumed format.
buch17_Ru1A.xyz Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Co-Ordinate Animation - 7.2 KB - MD5: 69aaa7cffcd8164331706a0331375196
distcml.dat Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Fixed Field Text Data - 103 B - MD5: c9b8bec447de0c3daf824b7248bfc3fc

pore_ideal_toluene_diffusion_einstein.h5

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Hierarchical Data Format - 25.0 KB -

Radial diffusion profile of the center of mass of toluene within the pore determined using the Einstein method from a simulation of an ideal pore with pure toluene simulated at 295K in HDF5 format.

pore_ideal_toluene_diffusion_smoluchowski.h5

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Hierarchical Data Format - 878.7 KB -

Diffusion profile of the center of mass of toluene along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure toluene simulated at 295K in HDF5 format.

pore_ideal_water_density.h5

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Hierarchical Data Format - 20.8 KB -

Density profiles inside and outside the pore of the center of mass of water from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.

pore_ideal_water_density_sioh.h5

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Hierarchical Data Format - 20.8 KB -

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.

pore_ideal_water_diffusion_einstein.h5

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Hierarchical Data Format - 25.0 KB -

Radial diffusion profile of the center of mass of water within the pore determined using the Einstein method from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.

pore_ideal_water_diffusion_smoluchowski.h5

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Hierarchical Data Format - 878.7 KB -

Diffusion profile of the center of mass of water along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.

bcd_1_ben_1_plumed.dat

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Fixed Field Text Data - 1.3 KB -

Plumed data file of the simulation box with 1 beta-CD molecule and 1 benzene molecule with 1000 water molecules in plumed format.

bcd_1_pnp_1_plumed.dat

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Fixed Field Text Data - 1.4 KB -

Plumed data file of the simulation box with 1 beta-CD molecule and 1 p-nitrophenol molecule with 1000 water molecules in plumed format.

buch17_Ru1A.xyz

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Co-Ordinate Animation - 7.2 KB -

distcml.dat

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Fixed Field Text Data - 103 B -

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