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Type: Journal article
Title: Application of computational methods to the design and characterisation of porous molecular materials
Author: Evans, J.
Jelfs, K.
Day, G.
Doonan, C.
Citation: Chemical Society Reviews, 2017; 46(11):3286-3301
Publisher: Royal Society of Chemistry
Issue Date: 2017
ISSN: 0306-0012
Statement of
Jack D. Evans, Kim E. Jelfs, Graeme M. Day and Christian J. Doonan
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.
Rights: This journal is©The Royal Society of Chemistry 2017
DOI: 10.1039/c7cs00084g
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