Molecular Simulation

Dataverse concerning Molecular simulation studies.

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

91 to 100 of 587 Results

pore_ideal_benzene_density.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 20.8 KB - MD5: f8f102314ff1e136f1e0630829dc3fce Density profiles inside and outside the pore of the center of mass of benzene from a simulation of an ideal pore with pure benzene simulated at 295K in HDF5 format.
pore_ideal_benzene_density_sioh.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 20.0 KB - MD5: f79aa7cafdd6a58146c0a6cdb55c65f4 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 benzene simulated at 295K in HDF5 format.
pore_ideal_benzene_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: af94e7cb2534f5a42c351cf739b2f046 Radial diffusion profile of the center of mass of benzene within the pore determined using the Einstein method from a simulation of an ideal pore with pure benzene simulated at 295K in HDF5 format.
pore_ideal_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: f7d69ffc73648a833c92a119e0c4e486 Diffusion profile of the center of mass of benzene along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure benzene simulated at 295K in HDF5 format.
pore_ideal_benzene.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 7.8 MB - MD5: c443e97b123e3c706c09fbc6aa5a8cb9 Cartesian coordinates of a simulation of an ideal pore with pure benzene simulated at 295K in .gro format.
pore_ideal_benzene.ndx Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 2.2 MB - MD5: 967ac9df14b4b991b8768d3a20c696fb Index file of a simulation of an ideal pore with pure benzene simulated at 295K in .ndx format.
pore_ideal_benzene.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.8 KB - MD5: 86b90c21b931da67e56bb645a50a3d4d Main topology file of a simulation of an ideal pore with pure benzene simulated at 295K in .top format.
pore_ideal_cyclohexane_density.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 20.8 KB - MD5: 572e05e103bd563fbd95f9ab7821cb13 Density profiles inside and outside the pore of the center of mass of cyclohexane from a simulation of an ideal pore with pure cyclohexane simulated at 295K in HDF5 format.
pore_ideal_cyclohexane_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: c20f352455469e5db1cae8f834b27638 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 cyclopentane simulated at 295K in HDF5 format.
pore_ideal_cyclohexane_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: 40bf7e741cd375be2c625f861e7923be Radial diffusion profile of the center of mass of cyclohexane within the pore determined using the Einstein method from a simulation of an ideal pore with pure cyclohexane simulated at 295K in HDF5 format.

pore_ideal_benzene_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 benzene from a simulation of an ideal pore with pure benzene simulated at 295K in HDF5 format.

pore_ideal_benzene_density_sioh.h5

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

Hierarchical Data Format - 20.0 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 benzene simulated at 295K in HDF5 format.

pore_ideal_benzene_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 benzene within the pore determined using the Einstein method from a simulation of an ideal pore with pure benzene simulated at 295K in HDF5 format.

pore_ideal_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 an ideal pore with pure benzene simulated at 295K in HDF5 format.

pore_ideal_benzene.gro

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

Unknown - 7.8 MB -

Cartesian coordinates of a simulation of an ideal pore with pure benzene simulated at 295K in .gro format.

pore_ideal_benzene.ndx

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

Unknown - 2.2 MB -

Index file of a simulation of an ideal pore with pure benzene simulated at 295K in .ndx format.

pore_ideal_benzene.top

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

Unknown - 1.8 KB -

Main topology file of a simulation of an ideal pore with pure benzene simulated at 295K in .top format.

pore_ideal_cyclohexane_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 cyclohexane from a simulation of an ideal pore with pure cyclohexane simulated at 295K in HDF5 format.

pore_ideal_cyclohexane_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 cyclopentane simulated at 295K in HDF5 format.

pore_ideal_cyclohexane_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 cyclohexane within the pore determined using the Einstein method from a simulation of an ideal pore with pure cyclohexane simulated at 295K in HDF5 format.

Add Data

Share Dataverse

Link Dataverse

Reset Modifications