Molecular Simulation

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File Type: Data

1 to 10 of 100 Results

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
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.
box_rectangular_1-butanol_density.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 16.9 KB - MD5: 560023d37a71544e4faeef24283c3216 Center of mass density profiles of 1-butanol from a simulation of an rectangular box with pure 1-butanol simulated at 295K in HDF5 format.
box_rectangular_1-butanol_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: 1bad1097e80b2f0d90844371def0337d Diffusion profile of the center of mass of 1-butanol along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure 1-butanol simulated at 295K in HDF5 format.
box_rectangular_1-propanol_density.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 16.9 KB - MD5: d5d9a07a8bf286e3834f69e2033b615a Center of mass density profiles of 1-propanol from a simulation of an rectangular box with pure 1-propanol simulated at 295K in HDF5 format.
box_rectangular_1-propanol_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: f21d5a171b1dd418e72d85b3a89d0278 Diffusion profile of the center of mass of 1-propanol along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure 1-propanol simulated at 295K in HDF5 format.
box_rectangular_benzene_density.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 16.9 KB - MD5: 65b3ae2568532fd046b42d1bf302d192 Center of mass density profiles of benzene from a simulation of an rectangular box with pure benzene simulated at 295K in HDF5 format.
box_rectangular_benzene_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: f5597196df7e714962acfab4e0ef47ce Diffusion profile of the center of mass of benzene along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure benzene simulated at 295K in HDF5 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 -

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.

box_rectangular_1-butanol_density.h5

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

Hierarchical Data Format - 16.9 KB -

Center of mass density profiles of 1-butanol from a simulation of an rectangular box with pure 1-butanol simulated at 295K in HDF5 format.

box_rectangular_1-butanol_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 1-butanol along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure 1-butanol simulated at 295K in HDF5 format.

box_rectangular_1-propanol_density.h5

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

Hierarchical Data Format - 16.9 KB -

Center of mass density profiles of 1-propanol from a simulation of an rectangular box with pure 1-propanol simulated at 295K in HDF5 format.

box_rectangular_1-propanol_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 1-propanol along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure 1-propanol simulated at 295K in HDF5 format.

box_rectangular_benzene_density.h5

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

Hierarchical Data Format - 16.9 KB -

Center of mass density profiles of benzene from a simulation of an rectangular box with pure benzene simulated at 295K in HDF5 format.

box_rectangular_benzene_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 benzene along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure benzene simulated at 295K in HDF5 format.

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