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
AuthorsDunne, LJ and Manos, G
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.

Keywords0302 Inorganic Chemistry; 0399 Other Chemical Sciences; Inorganic & Nuclear Chemistry
Year2015
JournalDalton Transactions
Journal citation45 (10), pp. 4213-4217
PublisherRoyal Society of Chemistry (RSC)
ISSN1477-9226
Digital Object Identifier (DOI)https://doi.org/10.1039/c5dt03248b
Publication dates
Print22 Oct 2015
Publication process dates
Deposited31 Jan 2017
Accepted22 Oct 2015
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