Application of computational methods to the design and characterisation of porous molecular materials
File(s)
Published version
Author(s)
Evans, JD
Jelfs, KE
Day, GM
Doonan, CJ
Type
Journal 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.
Date Issued
2017-05-04
Date Acceptance
2017-02-02
Citation
Chemical Society Reviews, 2017, 46 (11), pp.3286-3301
ISSN
1460-4744
Publisher
RSC
Start Page
3286
End Page
3301
Journal / Book Title
Chemical Society Reviews
Volume
46
Issue
11
Copyright Statement
© The Royal Society of Chemistry 2017
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000402730200006&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
CRYSTAL-STRUCTURE PREDICTION
METAL-ORGANIC FRAMEWORKS
HIGH-SURFACE-AREA
NANOPOROUS MATERIALS
GAS-STORAGE
INTRINSIC MICROPOROSITY
ADSORPTION APPLICATIONS
COMPUTER-SIMULATIONS
DYNAMICS SIMULATIONS
HYDROGEN ADSORPTION
Publication Status
Published