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Article Dans Une Revue Journal of Chemical Physics Année : 2021

Tuning the hexane isomer separation performances of Zeolitic Imidazole Framework-8 using mechanical pressure

Résumé

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.
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Dates et versions

hal-03190314 , version 1 (06-04-2021)

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Hengli Zhao, Guillaume Maurin, Aziz Ghoufi. Tuning the hexane isomer separation performances of Zeolitic Imidazole Framework-8 using mechanical pressure. Journal of Chemical Physics, 2021, 154 (8), pp.084702. ⟨10.1063/5.0040469⟩. ⟨hal-03190314⟩
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