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

11 September 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

flexible MOFs
DUT-49(Cu)
diffusion
molecular dynamics
in situ PFG NMR

Supplementary materials

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ESI Butane diffsuion in DUT-49 200908
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