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.

141 to 150 of 587 Results

pore_ideal_pyridine_density.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 20.8 KB - MD5: 64b1f1c1382ee883acb62b4fef4e6a3a Density profiles inside and outside the pore of the center of mass of pyridine from a simulation of an ideal pore with pure pyridine simulated at 295K in HDF5 format.
pore_ideal_pyridine_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: 8478d3abd1b001d1a04bf91f17a29f5f 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 pyridine simulated at 295K in HDF5 format.
pore_ideal_pyridine_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: b4453ea8dcd857942b01bdfba3c1afa5 Radial diffusion profile of the center of mass of pyridine within the pore determined using the Einstein method from a simulation of an ideal pore with pure pyridine simulated at 295K in HDF5 format.
pore_ideal_pyridine_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: bf104aafe5850c1456be1b2774e52d0a Diffusion profile of the center of mass of pyridine along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure pyridine simulated at 295K in HDF5 format.
pore_ideal_pyridine.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 7.9 MB - MD5: 6fe2a52e0707c4da6c423e20675996a8 Cartesian coordinates of a simulation of an ideal pore with pure pyridine simulated at 295K in .gro format.
pore_ideal_pyridine.ndx Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 2.2 MB - MD5: a03976a2a2ff282d145ff11117ce0e6b Index file of a simulation of an ideal pore with pure pyridine simulated at 295K in .ndx format.
pore_ideal_pyridine.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.8 KB - MD5: c9e348ecea6c94c4a62b7b7a92b58982 Main topology file of a simulation of an ideal pore with pure pyridine simulated at 295K in .top format.
pore_ideal_pyrrole_density.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 20.8 KB - MD5: a07cabdd10e13e29ff74489c23512395 Density profiles inside and outside the pore of the center of mass of pyrrole from a simulation of an ideal pore with pure pyrrole simulated at 295K in HDF5 format.
pore_ideal_pyrrole_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: c1af64aad0308407bc678a944b4fe0bf 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 pyrrole simulated at 295K in HDF5 format.
pore_ideal_pyrrole_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: 1933f4af149120cb60d9dc6567f0efcf Radial diffusion profile of the center of mass of pyrrole within the pore determined using the Einstein method from a simulation of an ideal pore with pure pyrrole simulated at 295K in HDF5 format.

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

pore_ideal_pyridine_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 pyridine simulated at 295K in HDF5 format.

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

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

pore_ideal_pyridine.gro

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

Unknown - 7.9 MB -

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

pore_ideal_pyridine.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 pyridine simulated at 295K in .ndx format.

pore_ideal_pyridine.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 pyridine simulated at 295K in .top format.

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

pore_ideal_pyrrole_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 pyrrole simulated at 295K in HDF5 format.

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

Add Data

Share Dataverse

Link Dataverse

Reset Modifications