Exact matrix treatment of an osmotic ensemble model of adsorption and pressure induced structural transitions in metal organic frameworks
Journal article
Dunne, LJ and Manos, G (2015). Exact matrix treatment of an osmotic ensemble model of adsorption and pressure induced structural transitions in metal organic frameworks. Dalton Transactions. 45 (10), pp. 4213-4217. https://doi.org/10.1039/c5dt03248b
Authors | Dunne, LJ and Manos, G |
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Abstract | Here we present an exactly treated quasi-one dimensional statistical mechanical osmotic ensemble model of pressure and adsorption induced breathing structural transformations of metal-organic frameworks (MOFs). The treatment uses a transfer matrix method. The model successfully reproduces the gas and pressure induced structural changes which are observed experimentally in MOFs. The model treatment presented here is a significant step towards analytical statistical mechanical treatments of flexible metal-organic frameworks. |
Keywords | 0302 Inorganic Chemistry; 0399 Other Chemical Sciences; Inorganic & Nuclear Chemistry |
Year | 2015 |
Journal | Dalton Transactions |
Journal citation | 45 (10), pp. 4213-4217 |
Publisher | Royal Society of Chemistry (RSC) |
ISSN | 1477-9226 |
Digital Object Identifier (DOI) | https://doi.org/10.1039/c5dt03248b |
Publication dates | |
22 Oct 2015 | |
Publication process dates | |
Deposited | 31 Jan 2017 |
Accepted | 22 Oct 2015 |
Accepted author manuscript | License File description Journal Article File Access Level Open |
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Accepted author manuscript
MOF_StatMech_Osmotic_ForSubm_Oct7.docx | ||
License: CC BY 4.0 | ||
File access level: Open |
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