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

Holden, Daniel and Jelfs, Kim E. and Trewin, Abbie and Willock, David J. and Haranczyk, Maciej and Cooper, Andrew I. (2014) Gas diffusion in a porous organic cage:analysis of dynamic pore connectivity using molecular dynamics simulations. The Journal of Physical Chemistry C, 118 (24). 12734–12743. ISSN 1932-7447

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Abstract

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.

Item Type:
Journal Article
Journal or Publication Title:
The Journal of Physical Chemistry C
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/2500/2504
Subjects:
ID Code:
72109
Deposited By:
Deposited On:
10 Dec 2014 15:09
Refereed?:
Yes
Published?:
Published
Last Modified:
15 Jul 2020 04:45