Dunne, LJ;
Manos, G;
(2015)
Exact matrix treatment of statistical mechanical lattice model of adsorption induced gate opening in metal-organic frameworks.
Journal of Statistical Mechanics: Theory and Experiment
, 2015
, Article P05008. 10.1088/1742-5468/2015/05/P05008.
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Abstract
Here we present a statistical mechanical lattice model which is exactly solvable using a matrix method and allows treatment of adsorption induced gate opening structural transformations of metal-organic frameworks which are nanoporous materials with exceptional adsorption properties. Modelling of these structural changes presents a serious theoretical challenge when the solid and gas species are treated in an even handed way. This exactly solvable model complements other simulation based approaches. The methodology presented here highlights the competition between the potential for adsorption and the energy required for structural transition as a driving force for the features in the adsorption isotherms.
| Type: | Article |
|---|---|
| Title: | Exact matrix treatment of statistical mechanical lattice model of adsorption induced gate opening in metal-organic frameworks |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/1742-5468/2015/05/P05008 |
| Publisher version: | http://dx.doi.org/10.1088/1742-5468/2015/05/P05008 |
| Additional information: | © 2015 IOP Publishing Ltd and SISSA Media. Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. |
| Keywords: | Rigorous results in statistical mechanics, solvable lattice models, adsorbates and surfactants (theory) |
| 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-pp.ucl.ac.uk/id/eprint/1468857 |
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