title: 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.
authors.affiliation: School of Engineering, London South Bank University, London SE1 0AA, UK and Department of Materials, Imperial College London, London SW7 2AZ, UK and Department of Chemistry, University of Sussex, Falmer, Brighton BN1 9QJ, UK.
authors.forename: Lawrence J
authors.initials: LJ
authors.lastname: Dunne
authors.affiliation: Department of Chemical Engineering, University College London, Torrington Place, London, WC1E 7JE, UK. g.manos@ucl.ac.uk.
authors.forename: George
authors.initials: G
authors.lastname: Manos