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.

121 to 130 of 587 Results

pore_ideal_heptane_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: 69a10c0e5447cd7f4a3586534ddb0cf7 Radial diffusion profile of the center of mass of heptane within the pore determined using the Einstein method from a simulation of an ideal pore with pure heptane simulated at 295K in HDF5 format.
pore_ideal_heptane_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: bdb42867738640082f58d39be25e179d Diffusion profile of the center of mass of heptane along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure heptane simulated at 295K in HDF5 format.
pore_ideal_heptane.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 8.9 MB - MD5: 5a7c9b44b25e93d667609c34ec7407c5 Cartesian coordinates of a simulation of an amorphous pore with pure heptane simulated at 295K in .gro format.
pore_ideal_heptane.ndx Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 2.5 MB - MD5: 258910d7d89efca1c8d6e5232a4ba415 Index file of a simulation of an amorphous pore with pure heptane simulated at 295K in .ndx format.
pore_ideal_heptane.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.3 KB - MD5: 46b6f2ca20b3bb8b852c35c727c6bd07 Main topology file of a simulation of an amorphous pore with pure heptane simulated at 295K in .top format.
pore_ideal_hexane_density.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 20.8 KB - MD5: 90bdced48d1dfc74f23252663ccc1201 Density profiles inside and outside the pore of the center of mass of hexane from a simulation of an amorphous pore with pure hexane simulated at 295K in HDF5 format.
pore_ideal_hexane_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: 074415120c617c49e29c429d34d83b8d 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 hexane simulated at 295K in HDF5 format.
pore_ideal_hexane_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: 777b099e17539ff431178d98e8e443c9 Radial diffusion profile of the center of mass of hexane within the pore determined using the Einstein method from a simulation of an ideal pore with pure hexane simulated at 295K in HDF5 format.
pore_ideal_hexane_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: dad50aa9f38a7da5463e074f8cf00656 Diffusion profile of the center of mass of hexane along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure hexane simulated at 295K in HDF5 format.
pore_ideal_hexane.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 8.7 MB - MD5: c2b23f719952d225be3f833d6cd08566 Cartesian coordinates of a simulation of an amorphous pore with pure hexane simulated at 295K in .gro format.

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

pore_ideal_heptane_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 heptane along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure heptane simulated at 295K in HDF5 format.

pore_ideal_heptane.gro

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

Unknown - 8.9 MB -

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

pore_ideal_heptane.ndx

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

Unknown - 2.5 MB -

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

pore_ideal_heptane.top

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

Unknown - 1.3 KB -

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

pore_ideal_hexane_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 hexane from a simulation of an amorphous pore with pure hexane simulated at 295K in HDF5 format.

pore_ideal_hexane_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 hexane simulated at 295K in HDF5 format.

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

pore_ideal_hexane_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 hexane along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure hexane simulated at 295K in HDF5 format.

pore_ideal_hexane.gro

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

Unknown - 8.7 MB -

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

Add Data

Share Dataverse

Link Dataverse

Reset Modifications