Institute of Thermodynamics and Thermal Process Engineering

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8,361 to 8,370 of 9,299 Results

heptane.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.1 KB - MD5: 114c9274ab4a6e152611173cdd733b6f Cartesian coordinates of a single heptane molecule in .gro format.
heptane.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 12.9 KB - MD5: b52a3e95da9b1aae4d537a189268b9f8 Topology file of a heptane molecule in .top format.
hexane.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 965 B - MD5: f0138877d05c2cbf4aebfe463d9b598c Cartesian coordinates of a single hexane molecule in .gro format.
hexane.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 11.1 KB - MD5: e17ba6dd128dc9693ca919e23264bed3 Topology file of a hexane molecule in .top format.
kraus_et_al_jpcc_127_2023_14374.xml Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' XML - 109.9 KB - MD5: 65d4bea8441758cb6c46fde74fb309ef Simulated bulk diffusion and density of several molecules in thermoml format
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.

heptane.gro

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

Unknown - 1.1 KB -

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

heptane.top

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

Unknown - 12.9 KB -

Topology file of a heptane molecule in .top format.

hexane.gro

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

Unknown - 965 B -

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

hexane.top

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

Unknown - 11.1 KB -

Topology file of a hexane molecule in .top format.

kraus_et_al_jpcc_127_2023_14374.xml

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

XML - 109.9 KB -

Simulated bulk diffusion and density of several molecules in thermoml 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.

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