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Gas diffusion in a porous organic cage: analysis of dynamic pore connectivity using molecular dynamics simulations

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  • Daniel Holden
  • Kim E. Jelfs
  • Abbie Trewin
  • David J. Willock
  • Maciej Haranczyk
  • Andrew I. Cooper
<mark>Journal publication date</mark>19/06/2014
<mark>Journal</mark>The Journal of Physical Chemistry C
Issue number24
Number of pages10
Pages (from-to)12734–12743
Publication StatusPublished
Early online date9/06/14
<mark>Original language</mark>English


Molecular dynamics simulations were used to investigate the diffusion of six small gas molecules in a crystalline porous organic cage, CC3. A flexible host model was used to simulate transient channel formation, the effects of which are reflected in the calculated diffusion coefficients for the six gases of 5.64 × 10–8, 5.94 × 10–9, 2.60 × 10–9, 9.60 × 10–9, 2.40 × 10–9, and 1.83 × 10–10 m2 s–1, respectively, for H2, N2, CO2, CH4, Kr, and Xe. By contrast, a larger gas molecule, SF6, was predicted to be unable to diffuse in the pores of this material. We introduce a new method—a void space histogram—to analyze dynamic pore topologies and to graphically illustrate the structural factors determining guest diffusion.