Application of computational methods to the design and characterisation of porous molecular materials,Chemical Society Reviews

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Application of computational methods to the design and characterisation of porous molecular materials
Chemical Society Reviews ( IF 40.4 ) Pub Date : 2017-05-04 00:00:00 , DOI: 10.1039/c7cs00084g
Jack D. Evans _{1,

2,

3,

4,

5} , Kim E. Jelfs _{6,

7,

8,

9,

10} , Graeme M. Day _{11,

12,

13,

14,

15} , Christian J. Doonan _{16,

17,

18,

19}

Affiliation

Chimie ParisTech
PSL Research University
CNRS
Institut de Recherche de Chimie Paris
75005 Paris
Department of Chemistry
Imperial College London
South Kensington
London
UK
Computational Systems Chemistry
School of Chemistry
University of Southampton
Highfield
Southampton
School of Physical Sciences
The University of Adelaide
Adelaide
Australia

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.

中文翻译：

计算方法在多孔分子材料设计与表征中的应用

多孔分子材料（PMM）由离散的单元组成，具有常规的，扩展的固体所没有的独特特性，例如溶液的可加工性和液相中的永久孔隙率。但是，确定孔隙的来源并非易事，特别是对于非晶相或液相而言。此外，分子组分的组装通常受弱分子间力的微妙平衡支配，这使结构预测具有挑战性。因此，在这篇综述中，我们探讨了分子模拟在PMM的表征和设计中的关键作用。我们将概述建模晶体孔隙率的策略，

更新日期：2017-05-05

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