Exact matrix treatment of an osmotic ensemble model of adsorption and pressure induced structural transitions in metal organic frameworks
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.
|Authors||Dunne, LJ and Manos, G|
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.
|Keywords||0302 Inorganic Chemistry; 0399 Other Chemical Sciences; Inorganic & Nuclear Chemistry|
|Journal citation||45 (10), pp. 4213-4217|
|Publisher||London South Bank University|
|Digital Object Identifier (DOI)||doi:10.1039/c5dt03248b|
|22 Oct 2015|
|Publication process dates|
|Deposited||31 Jan 2017|
|Accepted||22 Oct 2015|
|Accepted author manuscript|
CC BY 4.0
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