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Molecular Diffusion in a Flexible Mesoporous Metal-Organic Framework over the Course of Structural Contraction

preprint
submitted on 10.09.2020 and posted on 11.09.2020 by Francesco Walenszus, Volodymyr Bon, Jack D. Evans, Stefan Kaskel, Muslim Dvoyashkin
In situ 1H pulsed field gradient (PFG) NMR was used to investigate molecular diffusion of n-butane at 298 K during the negative gas adsorption (NGA) transition caused by contraction of the flexible metal-organic framework DUT-49(Cu). Supported by molecular dynamics simulations, it provided crucial insight to confined diffusion within a highly-flexible pore environment. The self-diffusion coefficients were derived from the experiment and compared with simulations, capturing the diffusion during n-butane adsorption and desorption. This complementary approach has yielded experimental characterization of molecular diffusion mechanisms during the unique process of NGA.

History

Email Address of Submitting Author

muslim.dvoyashkin@uni-leipzig.de

Institution

Universität Leipzig, Institute of Chemical Technology

Country

Germany

ORCID For Submitting Author

0000-0003-4411-1952

Declaration of Conflict of Interest

No conflict of interest

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