Issue 10, 2016

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

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

Article information

Article type
Paper
Submitted
22 Leq 2015
Accepted
22 Dit 2015
First published
22 Dit 2015

Dalton Trans., 2016,45, 4213-4217

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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