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Tuning the hexane isomer separation performances of Zeolitic Imidazole Framework-8 using mechanical pressure
Ist Teil von
The Journal of chemical physics, 2021-02, Vol.154 (8), p.084702-084702
Ort / Verlag
United States: American Institute of Physics
Erscheinungsjahr
2021
Link zum Volltext
Quelle
AIP - American Institute of Physics : Revues
Beschreibungen/Notizen
Hybrid osmotic Monte Carlo simulations were performed to anticipate the tunability of the separation performance of the flexible Zeolitic Imidazole Framework-8 (ZIF-8) via the application of an external mechanical pressure. This synergistic combination of mechanical control of the pore aperture/cage dimension and guest adsorption was applied to the challenging hexane isomers separation processes of vital importance in the field of petrochemical industry. The application of a mechanical pressure above 1 GPa was predicted to boost the linear hexane/2-methylpentane and 2-methylpentane/2,3-dimethylbutane selectivity by 40% and 17%, respectively, as compared to the pristine ZIF-8. We further unraveled the microscopic origin of this optimized performance with an in-depth analysis of the critical interplay between the structural changes of the ZIF-8 framework and the conformational rearrangements of C6 isomers under mechanical pressure.