Diffusion of methane and carbon dioxide in ZIF-8
Some hybrid porous solids are non rigid. This is the case for ZIF-8 (ZIF stands for zeolitic imidazolate framework). While the crystallographic pore size was calculated to be of 3.4 Å, larger molecules have been found to enter the pore structure, indicating that the linkers are flexible. Computed diffusivities of molecules with a size close to the window size are very sensitive to the force field. Studying the diffusion of methane and carbon dioxide in ZIF-8 will allow us to test the various force fields available in the literature.
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Download DataThe recommended format for citing this dataset in a research publication is in the following format:
JOBIC Herve; KOLOKOLOV Daniil; KOZA Michael Marek and MAURIN Guillaume. (2014). Diffusion of methane and carbon dioxide in ZIF-8. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.7-05-423
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