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

Application of computational methods to the design and characterisation of porous molecular materials
Application of computational methods to the design and characterisation of porous molecular materials
Composed 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.
0306-0012
Evans, Jack D.
d9e93b6d-bfad-4c7f-89e1-5d44eac78d86
Jelfs, Kim E.
0166a35e-3fc3-4540-980c-8d2b0aa8a08e
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Doonan, Christian J.
88df9a3f-01c4-44c8-b833-521427cc5b2c
Evans, Jack D.
d9e93b6d-bfad-4c7f-89e1-5d44eac78d86
Jelfs, Kim E.
0166a35e-3fc3-4540-980c-8d2b0aa8a08e
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Doonan, Christian J.
88df9a3f-01c4-44c8-b833-521427cc5b2c

Evans, Jack D., Jelfs, Kim E., Day, Graeme M. and Doonan, Christian J. (2017) Application of computational methods to the design and characterisation of porous molecular materials. Chemical Society Reviews. (doi:10.1039/C7CS00084G).

Record type: Article

Abstract

Composed 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.

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Accepted/In Press date: 10 April 2017
e-pub ahead of print date: 4 May 2017
Organisations: Computational Systems Chemistry

Identifiers

Local EPrints ID: 410664
URI: https://eprints.soton.ac.uk/id/eprint/410664
ISSN: 0306-0012
PURE UUID: fe207057-cb64-4e76-bbbd-1c4a86c8901f
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 09 Jun 2017 09:19
Last modified: 17 Sep 2019 04:53

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