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Royal Society of Chemistry, Dalton Transactions, 10(45), p. 4213-4217, 2016

DOI: 10.1039/c5dt03248b

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Exact matrix treatment of an osmotic ensemble model of adsorption and pressure induced structural transitions in metal organic frameworks

Journal article published in 2015 by Lj Dunne, George Manos ORCID
This paper is available in a repository.
This paper is available in a repository.

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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.