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

Journal article


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. https://doi.org/10.1039/c5dt03248b
AuthorsDunne, LJ and Manos, G
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.

Keywords0302 Inorganic Chemistry; 0399 Other Chemical Sciences; Inorganic & Nuclear Chemistry
Year2015
JournalDalton Transactions
Journal citation45 (10), pp. 4213-4217
PublisherRoyal Society of Chemistry (RSC)
ISSN1477-9226
Digital Object Identifier (DOI)https://doi.org/10.1039/c5dt03248b
Publication dates
Print22 Oct 2015
Publication process dates
Deposited31 Jan 2017
Accepted22 Oct 2015
Accepted author manuscript
License
File description
Journal Article
File Access Level
Open
Permalink -

https://openresearch.lsbu.ac.uk/item/875wq

Download files


Accepted author manuscript
MOF_StatMech_Osmotic_ForSubm_Oct7.docx
License: CC BY 4.0
File access level: Open

  • 98
    total views
  • 84
    total downloads
  • 0
    views this month
  • 0
    downloads this month

Export as

Related outputs

CO2 capture using membrane contactors: a systematic literature review
Hafeez, S, Safdar, T, Pallari, E, Manos, G, Aristodemou, E, Zhang, Z, Al-Salem, SM and Constantinou, A (2020). CO2 capture using membrane contactors: a systematic literature review. Frontiers of Chemical Science and Engineering.
Fuel Production Using Membrane Reactors
Constantinou, A, Hafeez, S, Manos, G and Al-Salem, S (2020). Fuel Production Using Membrane Reactors. Environmental Chemistry Letters. 159. https://doi.org/10.1007/s10311-020-01024-7
Identification of Commercial Oxo-Biodegradable Plastics: Study of UV Induced Degradation in an Effort 1 to Combat Plastic Waste Accumulation
Constantinou, A, Antelava, A, Bumajdad, A, Manos, G, Dewil, R and Al-Salem, S (2020). Identification of Commercial Oxo-Biodegradable Plastics: Study of UV Induced Degradation in an Effort 1 to Combat Plastic Waste Accumulation. Journal of Polymers and the Environment. https://doi.org/10.1007/s10924-020-01776-x
Exact Matrix Treatment of the Statistical Mechanics ofAdsorption of Large Aromatic Molecules on Graphene.
Dunne, L and Manos, G (2020). Exact Matrix Treatment of the Statistical Mechanics ofAdsorption of Large Aromatic Molecules on Graphene. Physical Chemistry Chemical Physics. https://doi.org/10.1039/D0CP00255K.
Computational Fluid Dynamic (CFD) and Reaction Modelling Study 6 of Bio-oil Catalytic Hydrodeoxygenation in Microreactors
Constantinou, A, Hafeez, S, Aristodemou, E, Manos, G and Al-Salem, S (2020). Computational Fluid Dynamic (CFD) and Reaction Modelling Study 6 of Bio-oil Catalytic Hydrodeoxygenation in Microreactors. Reaction Chemistry and Engineering. 5, pp. 1083-1092. https://doi.org/10.1039/D0RE00102C
Plastic Solid Waste (PSW) in the Context of Life Cycle Assessment (LCA) and Sustainable Management
Constantinou, A, Antelava, A, Hafeez, S, Manos, G, Al-Salem, S, Sharma, B K and Kohli, K (2019). Plastic Solid Waste (PSW) in the Context of Life Cycle Assessment (LCA) and Sustainable Management. Environmental Management. 64, pp. 230-244. https://doi.org/10.1007/s00267-019-01178-3
Catalytic conversion and chemical recovery
Constantinou, A, Hafeez, S, Pallari, E and Manos, G (2018). Catalytic conversion and chemical recovery. in: Al-Salem, S (ed.) Plastics to Energy: Fuel, chemicals and sustainable implications Oxford Elsevier. pp. 147-172
Design and Limitations in Polymer Cracking Fluidized Beds for Energy Recovery’
Constantinou, A, Pallari, E, Antelava, A and Manos, G (2019). Design and Limitations in Polymer Cracking Fluidized Beds for Energy Recovery’. in: Al-Salem, S (ed.) Plastics Conversion to Energy, Chemicals, Fuel and Sustainable Implications - Elsevier. pp. 221-231
Liquid fuel synthesis in microreactors
Hafeez, S, Manos, G, Al-Salem, S, Aristodemou, E and Constantinou, A (2018). Liquid fuel synthesis in microreactors. Reaction Chemistry and Engineering. (4). https://doi.org/10.1039/c8re00040a
Predicting the Features of Methane Adsorption in Large Pore Metal-Organic Frameworks for Energy Storage
Dunne, L and Manos, G (2018). Predicting the Features of Methane Adsorption in Large Pore Metal-Organic Frameworks for Energy Storage. Nanomaterials. 8 (10), p. 818. https://doi.org/10.3390/nano8100818
Obituary: Sir Harry Kroto
Dunne, LJ (2017). Obituary: Sir Harry Kroto. in: Maruani, J, Brandas, EJ and Delgado-Barrio, G (ed.) Quantum Systems in Physics, Chemistry, and Biology: Advances in Concepts and Applications Springer. pp. xv-xviii
High Temperature Superconductivity in Strongly Correlated Electronic Systems
Dunne, LJ, Brändas, EJ and Cox, H (2016). High Temperature Superconductivity in Strongly Correlated Electronic Systems. Advances in Quantum Chemistry. https://doi.org/10.1016/bs.aiq.2016.06.003