1 to 10 of 10 Results
Sep 21, 2023 -
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'
Jupyter Notebook - 15.9 KB -
MD5: f93613c78c2c28c6075480d22f0527aa
notebook to generate the pore which was used for the simulations. The porems package is needed. Please set the environment with the yaml file in the data set |
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 |
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 |
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 |
Shell Script - 307 B -
MD5: 7e56a792ff215d1960621df8c6848467
Exemplary shell file for job submission on clusters to be used in combination with the PoreSim python package. |
Jupyter Notebook - 5.5 KB -
MD5: 8bd4b43a939399d2927860a30a3d8f42
Jupyter-Notebook for pore trajectory analysis using the PoreAna python package. |
Jupyter Notebook - 20.5 KB -
MD5: 1e14096ab35db6cc295c68b281f32363
Jupyter-Notebook for pore system generation using the PoreMS python package. |
Jupyter Notebook - 6.6 KB -
MD5: 87fd7d7600725ed3879b7c1d690281ce
Jupyter-Notebook for pore simulation preparation for GROMACS using the PoreSim python package. |
Jupyter Notebook - 21.5 KB -
MD5: ec45e060abb9eb3b078f12c7480b6230
Jupyter Notebook for generating a cylindrical catalytic mesopore model. |
Jupyter Notebook - 41.5 KB -
MD5: a05a5d527a13a5cee785965dcd8f4079
Jupyter Notebook for generating a cylindrical RPLC mesopore model. |