Institute of Thermodynamics and Thermal Process Engineering

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8,551 to 8,560 of 9,299 Results

read_exp_data.ipynb Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Jupyter Notebook - 56.0 KB - MD5: 5415e023aab0f80edfcc76533cce0576 notebook to read the yaml files with the experimental data which would be used for comparison with simulation data
results_notebook.ipynb Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Jupyter Notebook - 20.8 KB - MD5: b37712161dac5c4955ad654c64cb0b77 Example notebook to display results and plots of the publication. Please run "conda env create -f environment.yml" with the environment file in the data set to install all necessary packages for the example notebook
tetrahydrofuran.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 650 B - MD5: 3a8930de81656182c0cf986742d45891 Cartesian coordinates of a single tetrahydrofuran molecule in .gro format.
tetrahydrofuran.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 7.1 KB - MD5: a8a9308edcbdc84b8c9f71c6006575fa Topology file of a tetrahydrofuran molecule in .top format.
tip4p2005.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 244 B - MD5: 9cd4bb235e9a428bfdf5b413bf2a732b Cartesian coordinates of a single TIP4P2005 water molecule in .gro format.
tip4p2005.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.8 KB - MD5: 0f4261040c3dc9398b30c7a384ea805c Topology file of a TIP4P2005 water molecule in .top 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.
tms.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 740 B - MD5: c47c84272882b44db8f3b963efb90ed0 Cartesian coordinates of a TMS surface molecule in .gro format.
tms.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 6.1 KB - MD5: d55961c6a83e6795de8359a3aedfbfef Topology file of a TMS surface molecule in .top format.
toluene.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 740 B - MD5: 4bbba4777bb18e00aa2cbb70cdec7f17 Cartesian coordinates of a single toluene molecule in .gro format.

read_exp_data.ipynb

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

Jupyter Notebook - 56.0 KB -

notebook to read the yaml files with the experimental data which would be used for comparison with simulation data

results_notebook.ipynb

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

Jupyter Notebook - 20.8 KB -

Example notebook to display results and plots of the publication. Please run "conda env create -f environment.yml" with the environment file in the data set to install all necessary packages for the example notebook

tetrahydrofuran.gro

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

Unknown - 650 B -

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

tetrahydrofuran.top

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

Unknown - 7.1 KB -

Topology file of a tetrahydrofuran molecule in .top format.

tip4p2005.gro

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

Unknown - 244 B -

Cartesian coordinates of a single TIP4P2005 water molecule in .gro format.

tip4p2005.top

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

Unknown - 1.8 KB -

Topology file of a TIP4P2005 water molecule in .top 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 -

Topology file of a geminal TMS surface molecule in .itp format.

tms.gro

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

Unknown - 740 B -

Cartesian coordinates of a TMS surface molecule in .gro format.

tms.top

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

Unknown - 6.1 KB -

Topology file of a TMS surface molecule in .top format.

toluene.gro

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

Unknown - 740 B -

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

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