Issue 10, 2016
From the journal:

Dalton Transactions

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

Lawrence J. Dunneacd  and  George Manos*b  

* Corresponding authors

a School of Engineering, London South Bank University, London SE1 0AA, UK

b Department of Chemical Engineering, University College London, Torrington Place, London, UK
E-mail: g.manos@ucl.ac.uk
Tel: +44 (0)2076793810

c Department of Materials, Imperial College London, London SW7 2AZ, UK

d Department of Chemistry, University of Sussex, Falmer, Brighton, UK

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.

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

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Article information

DOI
https://doi.org/10.1039/C5DT03248B
Article type
Paper
Submitted
22 Aug 2015
Accepted
22 Oct 2015
First published
22 Oct 2015

Dalton Trans., 2016,45, 4213-4217

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

L. J. Dunne and G. Manos, Dalton Trans., 2016, 45, 4213 DOI: 10.1039/C5DT03248B

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