Gimondi, I;
Salvalaglio, M;
(2018)
CO2 packing polymorphism under confinement in cylindrical nanopores.
Molecular Systems Design and Engineering
, 3
pp. 243-252.
10.1039/c7me00103g.
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Abstract
We investigate the effect of cylindrical nano-confinement on the phase behaviour of a rigid model of carbon dioxide using both molecular dynamics and well tempered metadynamics. To this aim we study a simplified pore model across a parameter space comprising pore diameter, CO2-pore wall potential and CO2 density. In order to systematically identify ordering events within the pore model we devise a generally applicable approach based on the analysis of the distribution of intermolecular orientations. Our simulations suggest that, while confinement in nano-pores inhibits the formation of known crystal structures, it induces a remarkable variety of ordered packings unrelated to their bulk counterparts, and favours the establishment of short range order in the fluid phase. We summarise our findings by proposing a qualitative phase diagram for this model.
| Type: | Article |
|---|---|
| Title: | CO2 packing polymorphism under confinement in cylindrical nanopores |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c7me00103g |
| Publisher version: | https://doi.org/10.1039/c7me00103g |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10046386 |
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