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
|
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: | Professional Services > Advanced Research Computing @ Cardiff (ARCCA) Schools > 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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