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

Francesco Walenszus, Volodymyr Bon, Jack D. Evans, Stefan Kaskel, Muslim Dvoyashkin
2020 unpublished
In situ <sup>1</sup>H 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
more » ... on during n-butane adsorption and desorption. This complementary approach has yielded experimental characterization of molecular diffusion mechanisms during the unique process of NGA. <br>
doi:10.26434/chemrxiv.12937820.v1 fatcat:bxxa67hsfzf2bc4acodyvle76q