Molecular Simulation

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131 to 140 of 587 Results

pore_ideal_hexane.ndx Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 2.5 MB - MD5: b14f0bfe5fb0c85df82d9aec913360c5 Index file of a simulation of an amorphous pore with pure hexane simulated at 295K in .ndx format.
pore_ideal_hexane.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.3 KB - MD5: b3fc01c19d547319702a7151fe219af4 Main topology file of a simulation of an amorphous pore with pure hexane simulated at 295K in .top format.
pore_ideal_methanol_density.h5 Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Hierarchical Data Format - 20.8 KB - MD5: cc19e958c53251c03044f70b87ddd9a7 Density profiles inside and outside the pore of the center of mass of methanol from a simulation of an ideal pore with pure methanol simulated at 295K in HDF5 format.
pore_ideal_methanol_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: 2e98d707382fcf3df2feab61655b0955 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 methanol simulated at 295K in HDF5 format.
pore_ideal_methanol_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: 7df1708e4c044010b84647ce98505c23 Radial diffusion profile of the center of mass of methanol within the pore determined using the Einstein method from a simulation of an ideal pore with pure methanol simulated at 295K in HDF5 format.
pore_ideal_methanol_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: 8042027f62870ad42133c797567c4c4d Diffusion profile of the center of mass of methanol along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure methanol simulated at 295K in HDF5 format.
pore_ideal_methanol.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 8.4 MB - MD5: a45cede04a69828eec6d9f412ae812cc Cartesian coordinates of a simulation of an ideal pore with pure methanol simulated at 295K in .gro format.
pore_ideal_methanol.ndx Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 2.4 MB - MD5: a6e453dbfc64f2715b76e2f4a16ed955 Index file of a simulation of an ideal pore with pure methanol simulated at 295K in .ndx format.
pore_ideal_methanol.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.3 KB - MD5: 28563ac2c2e5fa493db8b4d8db300bda Main topology file of a simulation of an ideal pore with pure methanol simulated at 295K in .top format.
pore_ideal.pms Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 5.6 MB - MD5: 792f2ab670794766b77b632f6b4ebd05 PoreMS object file of the ideal pore in pickle format protocol version 3.

pore_ideal_hexane.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 hexane simulated at 295K in .ndx format.

pore_ideal_hexane.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 hexane simulated at 295K in .top format.

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

pore_ideal_methanol_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 methanol simulated at 295K in HDF5 format.

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

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

pore_ideal_methanol.gro

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

Unknown - 8.4 MB -

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

pore_ideal_methanol.ndx

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

Unknown - 2.4 MB -

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

pore_ideal_methanol.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 ideal pore with pure methanol simulated at 295K in .top format.

pore_ideal.pms

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

Unknown - 5.6 MB -

PoreMS object file of the ideal pore in pickle format protocol version 3.

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