Using molecular simulation to characterise metal-organic frameworks for adsorption applications

被引：604

作者：

Dueren, Tina ^{[1
]}

Bae, Youn-Sang ^{[2
]}

Snurr, Randall Q. ^{[2
]}

机构：

[1] Univ Edinburgh, Inst Mat & Proc, Sch Engn & Elect, Edinburgh EH9 3JL, Midlothian, Scotland

[2] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

来源：

CHEMICAL SOCIETY REVIEWS | 2009年 / 38卷 / 05期

关键词：

CO2; ADSORPTION; FORCE-FIELD; DYNAMICS SIMULATIONS; POROUS MATERIALS; SURFACE-AREAS; CU-BTC; STORAGE; METHANE; INTERPENETRATION; ACTIVATION;

D O I：

10.1039/b803498m

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular simulation is a powerful tool to predict adsorption and to gain insight into the corresponding molecular level phenomena. In this tutorial review, we provide an overview of how molecular simulation can be used to characterise metal-organic frameworks for adsorption applications. Particular attention is drawn to how these insights can be combined to develop design principles for specific applications.

引用

页码：1237 / 1247

页数：11

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