Chapter 3: Simulating Hysteresis in MOFs
Chapter 3: Simulating Hysteresis in MOFs
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To strengthen my understanding of adsorption hysteresis, we studied the hysteresis of n-alkane adsorption in a MOF with a micropore and a mesopore. We discovered how different pores of a structure interact with each other, how this interaction changes the phase behavior of the adsorbate, and how adsorbate size affects the hysteresis loop.
We calculated adsorption and desorption isotherms in the grand-canonical (GC) ensemble and the canonical isotherms with van der Waals (vdW) loops in the canonical ensemble. With the canonical ensemble, we studied how system size affects the hysteresis loop and the van der Waals loop. Different from the system size effect in the bulk phase, a phase equilibrium can be observed for every single pore.
Z. Li, J. Turner, and R. Q. Snurr. Computational investigation of hysteresis and phase equilibria of n-alkanes in a metal-organic framework with both micropores and mesopores, Commun Chem 6, 90 (2023). https://doi.org/10.1038/s42004-023-00889-3 (LINK)
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