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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, 17:06 and posted on 11.09.2020, 08:25 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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