期刊
CHEMICAL SOCIETY REVIEWS
卷 46, 期 11, 页码 3286-3301出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cs00084g
关键词
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资金
- PSL Research University [ANR-10-IDEX-0001-02]
- European Research Council under the European Union [307358]
- EPSRC [EP/K018132/1]
- Royal Society
- European Research Council (ERC) [307358] Funding Source: European Research Council (ERC)
- EPSRC [EP/K018132/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K018132/1] Funding Source: researchfish
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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