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Updated: May 20, 2026

Electrophoretic Crystallization of Ultrathin High-performance Metal-organic Framework Membranes
Published on: August 16, 2018
Quantifying large effects of framework flexibility on diffusion in MOFs: CH4 and CO2 in ZIF-8
Emmanuel Haldoupis1, Taku Watanabe, Sankar Nair
1School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, 30332-0100, USA.
Abstract:
Breathe in, breathe out: efficient methods are introduced for assessing the role of framework flexibility on molecular diffusion in metal-organic frameworks (MOFs) that does not require defining a classical forcefield for the MOF. These methods combine ab initio MD of the MOF with classical MD simulation of the diffusing molecules. The effects of flexibility are shown to be large for CH(4), but not for CO(2), in ZIF-8.
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