191 to 200 of 200 Results
Plain Text - 31.6 KB -
MD5: 907f3589c97118a357f246ec36987b25
|
Feb 10, 2021 - Molecular Simulation
Kraus, Hamzeh, 2021, "Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'", https://doi.org/10.18419/darus-1170, DaRUS, V1
This dataset contains Jupiter Notebooks and the necessary structure files needed for generating the pore systems discussed in the related publication. Additionally, high-resolution figures discussed in the paper are added. |
Unknown - 1.1 KB -
MD5: b00f8e6a7ca08d1a7bb878e7638ef2e9
C18 chain structure in gro format placed on the RPLC mesopore model. |
Unknown - 3.4 KB -
MD5: 57041007e0631df1bfa5f4935a999f4f
Ruthenium catalyst structure in gro format placed on the catalytic mesopore model. |
Jupyter Notebook - 21.5 KB -
MD5: ec45e060abb9eb3b078f12c7480b6230
Jupyter Notebook for generating a cylindrical catalytic mesopore model. |
Adobe PDF - 715.3 KB -
MD5: 2b4b32e0ad2e18f372e22ded52a91103
Building block of beta-cristobalite viewed (a) from the xy-plane, (b) from the zy-plane and (c) from the xz-plane. Si and O atoms are coloured yellow and red, respectively. |
Adobe PDF - 5.6 MB -
MD5: 890845cf1575b43ebe24493871f14f29
Cylindrical RPLC mesopore model generated with PoreMS. (a) Side view of the simulation box indicating the length of the central silica block and the solvent
reservoirs. (b) and (c) Front and side view, respectively, of the pierced silica block containing the 9nm diameter pore. T... |
Adobe PDF - 19.0 KB -
MD5: e28d19ca7402a3cab68e5ccce83b8c34
Functionalization at the interior (a,b) and exterior surface (c) of the generated cylindrical silica pore model for heterogeneous catalysis. (a) Ruthenium catalyst, (b) dimethoxydimethylsilyl (DMDMS) group, (c) trimethylsilyl (TMS) group. |
Adobe PDF - 6.6 MB -
MD5: 3d112c57076bb317a0d537c3f4b73dc4
Cylindrical catalytic mesopore model generated with PoreMS. (a) Side view of the simulation box indicating the length of the central silica block and the solvent
reservoirs. (b) and (c) Front and side view, respectively, of the pierced silica block containing the 4.8nm pore. The... |
Jupyter Notebook - 41.5 KB -
MD5: a05a5d527a13a5cee785965dcd8f4079
Jupyter Notebook for generating a cylindrical RPLC mesopore model. |