Institute of Thermodynamics and Thermal Process Engineering

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File Type: Other

1 to 10 of 52 Results

environment_thermoml.yml Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' application/x-yaml - 101 B - MD5: 0bf13126a4f177cc7d20ed9467ef5924 conda environment yaml file to install openff evaluator to read thermoML xml files. Use the command: conda env create -f environment.yml
environment.yml Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' application/x-yaml - 357 B - MD5: dcc85ffa596273663e27050226689fff Conda environment Yaml File to set up a conda environment to run example notebooks and get the versions of the code which was used to generate pore and all used packages. Terminal Command to set up environment with conda: conda env create -f environment.yml
exp_data_diffusion.yml Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' application/x-yaml - 14.1 KB - MD5: e9bbc2546d55e38b9fb2dc1439a5fc69 Experimental mean diffusion which were used for comparison with simulation data in yaml format. The file contains the mean density at a temperature over different references for all considered molecules with the standard deviation, the number of data points and the reference at 1...
grid.itp Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' application/vnd.shana.informed.formtemplate - 1.6 KB - MD5: b761c8afe21af2f07235ff893ccdf671 Topology file of all used grid molecules of the pore systems in .itp format.
pore_amorph.yml Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' application/x-yaml - 348 B - MD5: a5802e7c100d5062ff492cd7d719228f PoreMS pore system properties of the amorphous pore in YAML format.
pore_ideal.yml Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' application/x-yaml - 353 B - MD5: ae6e1a750840350eaa74ff5cc17392d8 PoreMS pore system properties of the ideal pore in YAML format.
tmsg.itp Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' application/vnd.shana.informed.formtemplate - 6.2 KB - MD5: 10048b849ab64608e0139d9dccdcf409 Topology file of a geminal TMS surface molecule in .itp format.
grid.itp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' application/vnd.shana.informed.formtemplate - 1.6 KB - MD5: b761c8afe21af2f07235ff893ccdf671 Topology file of all used grid molecules of the pore system in .itp format.
propylamineg.itp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' application/vnd.shana.informed.formtemplate - 5.6 KB - MD5: a108317899fe10f8abee677cc03d625f Topology file of a geminal propyl-amine surface molecule in .itp format.
benzene.itp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' application/vnd.shana.informed.formtemplate - 5.1 KB - MD5: 5465f18e1555ce4c21c6134541ef6018 Topology file of a benzene molecule in .itp format.

environment_thermoml.yml

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

application/x-yaml - 101 B -

conda environment yaml file to install openff evaluator to read thermoML xml files. Use the command: conda env create -f environment.yml

environment.yml

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

application/x-yaml - 357 B -

Conda environment Yaml File to set up a conda environment to run example notebooks and get the versions of the code which was used to generate pore and all used packages. Terminal Command to set up environment with conda: conda env create -f environment.yml

exp_data_diffusion.yml

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

application/x-yaml - 14.1 KB -

Experimental mean diffusion which were used for comparison with simulation data in yaml format. The file contains the mean density at a temperature over different references for all considered molecules with the standard deviation, the number of data points and the reference at 1...

grid.itp

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

application/vnd.shana.informed.formtemplate - 1.6 KB -

Topology file of all used grid molecules of the pore systems in .itp format.

pore_amorph.yml

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

application/x-yaml - 348 B -

PoreMS pore system properties of the amorphous pore in YAML format.

pore_ideal.yml

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

application/x-yaml - 353 B -

PoreMS pore system properties of the ideal pore in YAML format.