Application of computational methods to the design and characterisation of porous molecular materials

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dc.contributor.authorEvans, J.
dc.contributor.authorJelfs, K.
dc.contributor.authorDay, G.
dc.contributor.authorDoonan, C.
dc.date.issued2017
dc.description.abstractComposed from discrete units, porous molecular materials (PMMs) possess unique properties not observed for conventional, extended, solids, such as solution processibility and permanent porosity in the liquid phase. However, identifying the origin of porosity is not a trivial process, especially for amorphous or liquid phases. Furthermore, the assembly of molecular components is typically governed by a subtle balance of weak intermolecular forces that makes structure prediction challenging. Accordingly, in this review we canvass the crucial role of molecular simulations in the characterisation and design of PMMs. We will outline strategies for modelling porosity in crystalline, amorphous and liquid phases and also describe the state-of-the-art methods used for high-throughput screening of large datasets to identify materials that exhibit novel performance characteristics.
dc.description.statementofresponsibilityJack D. Evans, Kim E. Jelfs, Graeme M. Day and Christian J. Doonan
dc.identifier.citationChemical Society Reviews, 2017; 46(11):3286-3301
dc.identifier.doi10.1039/c7cs00084g
dc.identifier.issn0306-0012
dc.identifier.issn1460-4744
dc.identifier.orcidEvans, J. [0000-0001-9521-2601]
dc.identifier.urihttp://hdl.handle.net/2440/112016
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.rightsThis journal is©The Royal Society of Chemistry 2017
dc.source.urihttps://doi.org/10.1039/c7cs00084g
dc.titleApplication of computational methods to the design and characterisation of porous molecular materials
dc.typeJournal article
pubs.publication-statusPublished

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