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

Holden, Daniel, Jelfs, Kim E., Trewin, Abbie, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Harancayck, Maciej and Cooper, Andrew I. 2014. Gas diffusion in a porous organic cage: analysis of dynamic pore connectivity using molecular dynamics simulations. Journal of Physical Chemistry C 118 (24) , pp. 12734-12743. 10.1021/jp500293s

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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:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Subjects:	Q Science > QD Chemistry
Additional Information:	Published online 9 June 2014
Publisher:	American Chemical Society
ISSN:	1932-7447
Last Modified:	31 Oct 2022 11:03
URI:	https://orca.cardiff.ac.uk/id/eprint/87225

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