41 to 50 of 763 Results
Sep 21, 2023 -
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'
Unknown - 469 B -
MD5: 800972437b43454cf20c7ed17b585389
Cartesian coordinates of a single ethanol molecule in .gro format. |
Sep 21, 2023 -
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'
Unknown - 5.1 KB -
MD5: cd93a5ddecd78ef1346b3ae0fa373b3a
Topology file of a ethanol molecule in .top format. |
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... |
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'
application/vnd.shana.informed.formtemplate - 1.6 KB -
MD5: b761c8afe21af2f07235ff893ccdf671
Topology file of all used grid molecules of the pore systems in .itp format. |
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. |
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. |
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. |
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. |
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 |