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

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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.

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

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Publication details

The article was received on 02 Feb 2017 and first published on 04 May 2017


Article type: Review Article
DOI: 10.1039/C7CS00084G
Citation: Chem. Soc. Rev., 2017, Advance Article
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    Application of computational methods to the design and characterisation of porous molecular materials

    J. D. Evans, K. E. Jelfs, G. M. Day and C. J. Doonan, Chem. Soc. Rev., 2017, Advance Article , DOI: 10.1039/C7CS00084G

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