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51 to 60 of 577 Results

methanol.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 334 B - MD5: cac3a8ca7db4654e771465c17afff13d Cartesian coordinates of a single methanol molecule in .gro format.
methanol.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 2.8 KB - MD5: fd488fd2ac8019ecb66b96efa00b925f Topology file of a methanol molecule in .top format.
open_thermoml.ipynb Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Jupyter Notebook - 4.8 KB - MD5: 631f432a3e6cef1ed60524ad6e90db4c Notebook to read the thermoml file with openff. Please set up first the environment with the yaml file
pore_amorph_cyclopentane_density.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 20.8 KB - MD5: 99cbc5c5382f8bde81bb4b36eb7839d7 Density profiles inside and outside the pore of the center of mass of cyclopentane from a simulation of an amorphous pore with pure cyclopentane simulated at 295K in HDF5 format.
pore_amorph_cyclopentane_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: 12a0484f936c179359546f79d22736b9 Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an amorphous pore with pure cyclopentane simulated at 295K in HDF5 format.
pore_amorph_cyclopentane_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: af87640b5e3b3f0f93ed5e3b8ad53e32 Radial diffusion profile of the center of mass of cyclopentane within the pore determined using the Einstein method from a simulation of an amorphous pore with pure cyclopentane simulated at 295K in HDF5 format.
pore_amorph_cyclopentane_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: fd2fc9ee4f7b6a264b955514833c3059 Diffusion profile of the center of mass of cyclopentane along the simulation box determined using the Smoluchowski method from a simulation of an amorphous pore with pure cyclopentane simulated at 295K in HDF5 format.
pore_amorph_heptane_density.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 20.8 KB - MD5: 77f2866ae977718e420001ec20bfc38f Density profiles inside and outside the pore of the center of mass of heptane from a simulation of an amorphous pore with pure heptane simulated at 295K in HDF5 format.
pore_amorph_heptane_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: be0c383fc16a4469d7bb0d4b8a4db665 Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an amorphous pore with pure heptane simulated at 295K in HDF5 format.
pore_amorph_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: a9f9f171f3bdb4ad22da9afba9893f1a Radial diffusion profile of the center of mass of heptane within the pore determined using the Einstein method from a simulation of an amorphous pore with pure heptane simulated at 295K in HDF5 format.

methanol.gro

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

Unknown - 334 B -

Cartesian coordinates of a single methanol molecule in .gro format.

methanol.top

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

Unknown - 2.8 KB -

Topology file of a methanol molecule in .top format.

open_thermoml.ipynb

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

Jupyter Notebook - 4.8 KB -

Notebook to read the thermoml file with openff. Please set up first the environment with the yaml file

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

pore_amorph_cyclopentane_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 amorphous pore with pure cyclopentane simulated at 295K in HDF5 format.

pore_amorph_cyclopentane_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 cyclopentane within the pore determined using the Einstein method from a simulation of an amorphous pore with pure cyclopentane simulated at 295K in HDF5 format.

pore_amorph_cyclopentane_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 cyclopentane along the simulation box determined using the Smoluchowski method from a simulation of an amorphous pore with pure cyclopentane simulated at 295K in HDF5 format.

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

pore_amorph_heptane_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 amorphous pore with pure heptane simulated at 295K in HDF5 format.

pore_amorph_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 amorphous pore with pure heptane simulated at 295K in HDF5 format.

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